--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: NCIA_D442x10 references: "10.26434/chemrxiv-2022-pl3r8": "J. Rezac, ChemRxiv preprint, 2022" text: "London dispersion in an extended chemical space, 10-point dissociation curves" method_geometry: B3LYP-D3(BJ)/def2-QZVP minimum + scaling of closest contact distance along interaction coordinate method_energy: | First point and equlibrium geometry - composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core: HF/aug-cc-pV5Z dMP2/aug-cc-pVQZ -> aug-cc-pV5Z dCCSD(T)/heavy-aug-cc-PVTZ Other points: same scheme with HF/aug-cc-pVQZ + dMP2/aug-cc-pVTZ -> aug-cc-pVQZ + dCCSD(T)/aug-cc-PVDZ, rescaled to the higher level units: kcal/mol groups_by: by elements present in the system groups: - HBCNO - PS - Halogens - NobleGases global_setup: job: interaction molecule_a: selection: "auto" charge: 0 multiplicity: 1 molecule_b: selection: "auto" charge: 0 multiplicity: 1 #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: 1.01.01 hydrogen--hydrogen 0.80 curve: 1.01.01 curve_name: hydrogen--hydrogen curve_x: 0.80 shortname: 1.01.01_0.80_hydrogen--hydrogen geometry: NCIA_D442x10:1.01.01_080 reference_value: 0.176 group: HBCNO tags: "H-H,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01.01 hydrogen--hydrogen 0.85 curve: 1.01.01 curve_name: hydrogen--hydrogen curve_x: 0.85 shortname: 1.01.01_0.85_hydrogen--hydrogen geometry: NCIA_D442x10:1.01.01_085 reference_value: 0.026 group: HBCNO tags: "H-H,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01.01 hydrogen--hydrogen 0.90 curve: 1.01.01 curve_name: hydrogen--hydrogen curve_x: 0.90 shortname: 1.01.01_0.90_hydrogen--hydrogen geometry: NCIA_D442x10:1.01.01_090 reference_value: -0.049 group: HBCNO tags: "H-H,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01.01 hydrogen--hydrogen 0.95 curve: 1.01.01 curve_name: hydrogen--hydrogen curve_x: 0.95 shortname: 1.01.01_0.95_hydrogen--hydrogen geometry: NCIA_D442x10:1.01.01_095 reference_value: -0.081 group: HBCNO tags: "H-H,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01.01 hydrogen--hydrogen 1.00 curve: 1.01.01 curve_name: hydrogen--hydrogen curve_x: 1.00 shortname: 1.01.01_1.00_hydrogen--hydrogen geometry: NCIA_D442x10:1.01.01_100 reference_value: -0.090 group: HBCNO tags: "H-H,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01.01 hydrogen--hydrogen 1.05 curve: 1.01.01 curve_name: hydrogen--hydrogen curve_x: 1.05 shortname: 1.01.01_1.05_hydrogen--hydrogen geometry: NCIA_D442x10:1.01.01_105 reference_value: -0.087 group: HBCNO tags: "H-H,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01.01 hydrogen--hydrogen 1.10 curve: 1.01.01 curve_name: hydrogen--hydrogen curve_x: 1.10 shortname: 1.01.01_1.10_hydrogen--hydrogen geometry: NCIA_D442x10:1.01.01_110 reference_value: -0.078 group: HBCNO tags: "H-H,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01.01 hydrogen--hydrogen 1.25 curve: 1.01.01 curve_name: hydrogen--hydrogen curve_x: 1.25 shortname: 1.01.01_1.25_hydrogen--hydrogen geometry: NCIA_D442x10:1.01.01_125 reference_value: -0.048 group: HBCNO tags: "H-H,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01.01 hydrogen--hydrogen 1.50 curve: 1.01.01 curve_name: hydrogen--hydrogen curve_x: 1.50 shortname: 1.01.01_1.50_hydrogen--hydrogen geometry: NCIA_D442x10:1.01.01_150 reference_value: -0.020 group: HBCNO tags: "H-H,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01.01 hydrogen--hydrogen 2.00 curve: 1.01.01 curve_name: hydrogen--hydrogen curve_x: 2.00 shortname: 1.01.01_2.00_hydrogen--hydrogen geometry: NCIA_D442x10:1.01.01_200 reference_value: -0.004 group: HBCNO tags: "H-H,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.01 hydrogen--23dimethylbutane 0.80 curve: 1.02.01 curve_name: hydrogen--23dimethylbutane curve_x: 0.80 shortname: 1.02.01_0.80_hydrogen--23dimethylbutane geometry: NCIA_D442x10:1.02.01_080 reference_value: 0.271 group: HBCNO tags: "H-C,H-C1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.01 hydrogen--23dimethylbutane 0.85 curve: 1.02.01 curve_name: hydrogen--23dimethylbutane curve_x: 0.85 shortname: 1.02.01_0.85_hydrogen--23dimethylbutane geometry: NCIA_D442x10:1.02.01_085 reference_value: -0.097 group: HBCNO tags: "H-C,H-C1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.01 hydrogen--23dimethylbutane 0.90 curve: 1.02.01 curve_name: hydrogen--23dimethylbutane curve_x: 0.90 shortname: 1.02.01_0.90_hydrogen--23dimethylbutane geometry: NCIA_D442x10:1.02.01_090 reference_value: -0.280 group: HBCNO tags: "H-C,H-C1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.01 hydrogen--23dimethylbutane 0.95 curve: 1.02.01 curve_name: hydrogen--23dimethylbutane curve_x: 0.95 shortname: 1.02.01_0.95_hydrogen--23dimethylbutane geometry: NCIA_D442x10:1.02.01_095 reference_value: -0.356 group: HBCNO tags: "H-C,H-C1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.01 hydrogen--23dimethylbutane 1.00 curve: 1.02.01 curve_name: hydrogen--23dimethylbutane curve_x: 1.00 shortname: 1.02.01_1.00_hydrogen--23dimethylbutane geometry: NCIA_D442x10:1.02.01_100 reference_value: -0.370 group: HBCNO tags: "H-C,H-C1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.01 hydrogen--23dimethylbutane 1.05 curve: 1.02.01 curve_name: hydrogen--23dimethylbutane curve_x: 1.05 shortname: 1.02.01_1.05_hydrogen--23dimethylbutane geometry: NCIA_D442x10:1.02.01_105 reference_value: -0.352 group: HBCNO tags: "H-C,H-C1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.01 hydrogen--23dimethylbutane 1.10 curve: 1.02.01 curve_name: hydrogen--23dimethylbutane curve_x: 1.10 shortname: 1.02.01_1.10_hydrogen--23dimethylbutane geometry: NCIA_D442x10:1.02.01_110 reference_value: -0.318 group: HBCNO tags: "H-C,H-C1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.01 hydrogen--23dimethylbutane 1.25 curve: 1.02.01 curve_name: hydrogen--23dimethylbutane curve_x: 1.25 shortname: 1.02.01_1.25_hydrogen--23dimethylbutane geometry: NCIA_D442x10:1.02.01_125 reference_value: -0.207 group: HBCNO tags: "H-C,H-C1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.01 hydrogen--23dimethylbutane 1.50 curve: 1.02.01 curve_name: hydrogen--23dimethylbutane curve_x: 1.50 shortname: 1.02.01_1.50_hydrogen--23dimethylbutane geometry: NCIA_D442x10:1.02.01_150 reference_value: -0.091 group: HBCNO tags: "H-C,H-C1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.01 hydrogen--23dimethylbutane 2.00 curve: 1.02.01 curve_name: hydrogen--23dimethylbutane curve_x: 2.00 shortname: 1.02.01_2.00_hydrogen--23dimethylbutane geometry: NCIA_D442x10:1.02.01_200 reference_value: -0.022 group: HBCNO tags: "H-C,H-C1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.10 hydrogen--nonbornadiene 0.80 curve: 1.02.10 curve_name: hydrogen--nonbornadiene curve_x: 0.80 shortname: 1.02.10_0.80_hydrogen--nonbornadiene geometry: NCIA_D442x10:1.02.10_080 reference_value: 0.503 group: HBCNO tags: "H-C,H-C2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.10 hydrogen--nonbornadiene 0.85 curve: 1.02.10 curve_name: hydrogen--nonbornadiene curve_x: 0.85 shortname: 1.02.10_0.85_hydrogen--nonbornadiene geometry: NCIA_D442x10:1.02.10_085 reference_value: -0.121 group: HBCNO tags: "H-C,H-C2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.10 hydrogen--nonbornadiene 0.90 curve: 1.02.10 curve_name: hydrogen--nonbornadiene curve_x: 0.90 shortname: 1.02.10_0.90_hydrogen--nonbornadiene geometry: NCIA_D442x10:1.02.10_090 reference_value: -0.467 group: HBCNO tags: "H-C,H-C2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.10 hydrogen--nonbornadiene 0.95 curve: 1.02.10 curve_name: hydrogen--nonbornadiene curve_x: 0.95 shortname: 1.02.10_0.95_hydrogen--nonbornadiene geometry: NCIA_D442x10:1.02.10_095 reference_value: -0.635 group: HBCNO tags: "H-C,H-C2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.10 hydrogen--nonbornadiene 1.00 curve: 1.02.10 curve_name: hydrogen--nonbornadiene curve_x: 1.00 shortname: 1.02.10_1.00_hydrogen--nonbornadiene geometry: NCIA_D442x10:1.02.10_100 reference_value: -0.691 group: HBCNO tags: "H-C,H-C2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.10 hydrogen--nonbornadiene 1.05 curve: 1.02.10 curve_name: hydrogen--nonbornadiene curve_x: 1.05 shortname: 1.02.10_1.05_hydrogen--nonbornadiene geometry: NCIA_D442x10:1.02.10_105 reference_value: -0.682 group: HBCNO tags: "H-C,H-C2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.10 hydrogen--nonbornadiene 1.10 curve: 1.02.10 curve_name: hydrogen--nonbornadiene curve_x: 1.10 shortname: 1.02.10_1.10_hydrogen--nonbornadiene geometry: NCIA_D442x10:1.02.10_110 reference_value: -0.637 group: HBCNO tags: "H-C,H-C2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.10 hydrogen--nonbornadiene 1.25 curve: 1.02.10 curve_name: hydrogen--nonbornadiene curve_x: 1.25 shortname: 1.02.10_1.25_hydrogen--nonbornadiene geometry: NCIA_D442x10:1.02.10_125 reference_value: -0.444 group: HBCNO tags: "H-C,H-C2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.10 hydrogen--nonbornadiene 1.50 curve: 1.02.10 curve_name: hydrogen--nonbornadiene curve_x: 1.50 shortname: 1.02.10_1.50_hydrogen--nonbornadiene geometry: NCIA_D442x10:1.02.10_150 reference_value: -0.206 group: HBCNO tags: "H-C,H-C2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.10 hydrogen--nonbornadiene 2.00 curve: 1.02.10 curve_name: hydrogen--nonbornadiene curve_x: 2.00 shortname: 1.02.10_2.00_hydrogen--nonbornadiene geometry: NCIA_D442x10:1.02.10_200 reference_value: -0.048 group: HBCNO tags: "H-C,H-C2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.13 hydrogen--naphthalene 0.80 curve: 1.02.13 curve_name: hydrogen--naphthalene curve_x: 0.80 shortname: 1.02.13_0.80_hydrogen--naphthalene geometry: NCIA_D442x10:1.02.13_080 reference_value: 0.572 group: HBCNO tags: "H-C,H-C0,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.13 hydrogen--naphthalene 0.85 curve: 1.02.13 curve_name: hydrogen--naphthalene curve_x: 0.85 shortname: 1.02.13_0.85_hydrogen--naphthalene geometry: NCIA_D442x10:1.02.13_085 reference_value: -0.348 group: HBCNO tags: "H-C,H-C0,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.13 hydrogen--naphthalene 0.90 curve: 1.02.13 curve_name: hydrogen--naphthalene curve_x: 0.90 shortname: 1.02.13_0.90_hydrogen--naphthalene geometry: NCIA_D442x10:1.02.13_090 reference_value: -0.820 group: HBCNO tags: "H-C,H-C0,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.13 hydrogen--naphthalene 0.95 curve: 1.02.13 curve_name: hydrogen--naphthalene curve_x: 0.95 shortname: 1.02.13_0.95_hydrogen--naphthalene geometry: NCIA_D442x10:1.02.13_095 reference_value: -1.020 group: HBCNO tags: "H-C,H-C0,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.13 hydrogen--naphthalene 1.00 curve: 1.02.13 curve_name: hydrogen--naphthalene curve_x: 1.00 shortname: 1.02.13_1.00_hydrogen--naphthalene geometry: NCIA_D442x10:1.02.13_100 reference_value: -1.062 group: HBCNO tags: "H-C,H-C0,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.13 hydrogen--naphthalene 1.05 curve: 1.02.13 curve_name: hydrogen--naphthalene curve_x: 1.05 shortname: 1.02.13_1.05_hydrogen--naphthalene geometry: NCIA_D442x10:1.02.13_105 reference_value: -1.016 group: HBCNO tags: "H-C,H-C0,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.13 hydrogen--naphthalene 1.10 curve: 1.02.13 curve_name: hydrogen--naphthalene curve_x: 1.10 shortname: 1.02.13_1.10_hydrogen--naphthalene geometry: NCIA_D442x10:1.02.13_110 reference_value: -0.927 group: HBCNO tags: "H-C,H-C0,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.13 hydrogen--naphthalene 1.25 curve: 1.02.13 curve_name: hydrogen--naphthalene curve_x: 1.25 shortname: 1.02.13_1.25_hydrogen--naphthalene geometry: NCIA_D442x10:1.02.13_125 reference_value: -0.618 group: HBCNO tags: "H-C,H-C0,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.13 hydrogen--naphthalene 1.50 curve: 1.02.13 curve_name: hydrogen--naphthalene curve_x: 1.50 shortname: 1.02.13_1.50_hydrogen--naphthalene geometry: NCIA_D442x10:1.02.13_150 reference_value: -0.276 group: HBCNO tags: "H-C,H-C0,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.13 hydrogen--naphthalene 2.00 curve: 1.02.13 curve_name: hydrogen--naphthalene curve_x: 2.00 shortname: 1.02.13_2.00_hydrogen--naphthalene geometry: NCIA_D442x10:1.02.13_200 reference_value: -0.063 group: HBCNO tags: "H-C,H-C0,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.14 hydrogen--cyclohexane 0.80 curve: 1.02.14 curve_name: hydrogen--cyclohexane curve_x: 0.80 shortname: 1.02.14_0.80_hydrogen--cyclohexane geometry: NCIA_D442x10:1.02.14_080 reference_value: 0.074 group: HBCNO tags: "H-C,H-C1c,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.14 hydrogen--cyclohexane 0.85 curve: 1.02.14 curve_name: hydrogen--cyclohexane curve_x: 0.85 shortname: 1.02.14_0.85_hydrogen--cyclohexane geometry: NCIA_D442x10:1.02.14_085 reference_value: -0.246 group: HBCNO tags: "H-C,H-C1c,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.14 hydrogen--cyclohexane 0.90 curve: 1.02.14 curve_name: hydrogen--cyclohexane curve_x: 0.90 shortname: 1.02.14_0.90_hydrogen--cyclohexane geometry: NCIA_D442x10:1.02.14_090 reference_value: -0.419 group: HBCNO tags: "H-C,H-C1c,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.14 hydrogen--cyclohexane 0.95 curve: 1.02.14 curve_name: hydrogen--cyclohexane curve_x: 0.95 shortname: 1.02.14_0.95_hydrogen--cyclohexane geometry: NCIA_D442x10:1.02.14_095 reference_value: -0.498 group: HBCNO tags: "H-C,H-C1c,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.14 hydrogen--cyclohexane 1.00 curve: 1.02.14 curve_name: hydrogen--cyclohexane curve_x: 1.00 shortname: 1.02.14_1.00_hydrogen--cyclohexane geometry: NCIA_D442x10:1.02.14_100 reference_value: -0.517 group: HBCNO tags: "H-C,H-C1c,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.14 hydrogen--cyclohexane 1.05 curve: 1.02.14 curve_name: hydrogen--cyclohexane curve_x: 1.05 shortname: 1.02.14_1.05_hydrogen--cyclohexane geometry: NCIA_D442x10:1.02.14_105 reference_value: -0.500 group: HBCNO tags: "H-C,H-C1c,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.14 hydrogen--cyclohexane 1.10 curve: 1.02.14 curve_name: hydrogen--cyclohexane curve_x: 1.10 shortname: 1.02.14_1.10_hydrogen--cyclohexane geometry: NCIA_D442x10:1.02.14_110 reference_value: -0.464 group: HBCNO tags: "H-C,H-C1c,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.14 hydrogen--cyclohexane 1.25 curve: 1.02.14 curve_name: hydrogen--cyclohexane curve_x: 1.25 shortname: 1.02.14_1.25_hydrogen--cyclohexane geometry: NCIA_D442x10:1.02.14_125 reference_value: -0.323 group: HBCNO tags: "H-C,H-C1c,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.14 hydrogen--cyclohexane 1.50 curve: 1.02.14 curve_name: hydrogen--cyclohexane curve_x: 1.50 shortname: 1.02.14_1.50_hydrogen--cyclohexane geometry: NCIA_D442x10:1.02.14_150 reference_value: -0.152 group: HBCNO tags: "H-C,H-C1c,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.14 hydrogen--cyclohexane 2.00 curve: 1.02.14 curve_name: hydrogen--cyclohexane curve_x: 2.00 shortname: 1.02.14_2.00_hydrogen--cyclohexane geometry: NCIA_D442x10:1.02.14_200 reference_value: -0.036 group: HBCNO tags: "H-C,H-C1c,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.17 hydrogen--neohexane 0.80 curve: 1.02.17 curve_name: hydrogen--neohexane curve_x: 0.80 shortname: 1.02.17_0.80_hydrogen--neohexane geometry: NCIA_D442x10:1.02.17_080 reference_value: 0.273 group: HBCNO tags: "H-C,H-C1n,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.17 hydrogen--neohexane 0.85 curve: 1.02.17 curve_name: hydrogen--neohexane curve_x: 0.85 shortname: 1.02.17_0.85_hydrogen--neohexane geometry: NCIA_D442x10:1.02.17_085 reference_value: -0.092 group: HBCNO tags: "H-C,H-C1n,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.17 hydrogen--neohexane 0.90 curve: 1.02.17 curve_name: hydrogen--neohexane curve_x: 0.90 shortname: 1.02.17_0.90_hydrogen--neohexane geometry: NCIA_D442x10:1.02.17_090 reference_value: -0.274 group: HBCNO tags: "H-C,H-C1n,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.17 hydrogen--neohexane 0.95 curve: 1.02.17 curve_name: hydrogen--neohexane curve_x: 0.95 shortname: 1.02.17_0.95_hydrogen--neohexane geometry: NCIA_D442x10:1.02.17_095 reference_value: -0.348 group: HBCNO tags: "H-C,H-C1n,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.17 hydrogen--neohexane 1.00 curve: 1.02.17 curve_name: hydrogen--neohexane curve_x: 1.00 shortname: 1.02.17_1.00_hydrogen--neohexane geometry: NCIA_D442x10:1.02.17_100 reference_value: -0.361 group: HBCNO tags: "H-C,H-C1n,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.17 hydrogen--neohexane 1.05 curve: 1.02.17 curve_name: hydrogen--neohexane curve_x: 1.05 shortname: 1.02.17_1.05_hydrogen--neohexane geometry: NCIA_D442x10:1.02.17_105 reference_value: -0.343 group: HBCNO tags: "H-C,H-C1n,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.17 hydrogen--neohexane 1.10 curve: 1.02.17 curve_name: hydrogen--neohexane curve_x: 1.10 shortname: 1.02.17_1.10_hydrogen--neohexane geometry: NCIA_D442x10:1.02.17_110 reference_value: -0.311 group: HBCNO tags: "H-C,H-C1n,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.17 hydrogen--neohexane 1.25 curve: 1.02.17 curve_name: hydrogen--neohexane curve_x: 1.25 shortname: 1.02.17_1.25_hydrogen--neohexane geometry: NCIA_D442x10:1.02.17_125 reference_value: -0.202 group: HBCNO tags: "H-C,H-C1n,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.17 hydrogen--neohexane 1.50 curve: 1.02.17 curve_name: hydrogen--neohexane curve_x: 1.50 shortname: 1.02.17_1.50_hydrogen--neohexane geometry: NCIA_D442x10:1.02.17_150 reference_value: -0.089 group: HBCNO tags: "H-C,H-C1n,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.17 hydrogen--neohexane 2.00 curve: 1.02.17 curve_name: hydrogen--neohexane curve_x: 2.00 shortname: 1.02.17_2.00_hydrogen--neohexane geometry: NCIA_D442x10:1.02.17_200 reference_value: -0.021 group: HBCNO tags: "H-C,H-C1n,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.18 hydrogen--butadyine 0.80 curve: 1.02.18 curve_name: hydrogen--butadyine curve_x: 0.80 shortname: 1.02.18_0.80_hydrogen--butadyine geometry: NCIA_D442x10:1.02.18_080 reference_value: 0.523 group: HBCNO tags: "H-C,H-C3,scaling=0.80,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.18 hydrogen--butadyine 0.85 curve: 1.02.18 curve_name: hydrogen--butadyine curve_x: 0.85 shortname: 1.02.18_0.85_hydrogen--butadyine geometry: NCIA_D442x10:1.02.18_085 reference_value: -0.023 group: HBCNO tags: "H-C,H-C3,scaling=0.85,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.18 hydrogen--butadyine 0.90 curve: 1.02.18 curve_name: hydrogen--butadyine curve_x: 0.90 shortname: 1.02.18_0.90_hydrogen--butadyine geometry: NCIA_D442x10:1.02.18_090 reference_value: -0.304 group: HBCNO tags: "H-C,H-C3,scaling=0.90,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.18 hydrogen--butadyine 0.95 curve: 1.02.18 curve_name: hydrogen--butadyine curve_x: 0.95 shortname: 1.02.18_0.95_hydrogen--butadyine geometry: NCIA_D442x10:1.02.18_095 reference_value: -0.428 group: HBCNO tags: "H-C,H-C3,scaling=0.95,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.18 hydrogen--butadyine 1.00 curve: 1.02.18 curve_name: hydrogen--butadyine curve_x: 1.00 shortname: 1.02.18_1.00_hydrogen--butadyine geometry: NCIA_D442x10:1.02.18_100 reference_value: -0.461 group: HBCNO tags: "H-C,H-C3,scaling=1.00,equilibrium,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.18 hydrogen--butadyine 1.05 curve: 1.02.18 curve_name: hydrogen--butadyine curve_x: 1.05 shortname: 1.02.18_1.05_hydrogen--butadyine geometry: NCIA_D442x10:1.02.18_105 reference_value: -0.447 group: HBCNO tags: "H-C,H-C3,scaling=1.05,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.18 hydrogen--butadyine 1.10 curve: 1.02.18 curve_name: hydrogen--butadyine curve_x: 1.10 shortname: 1.02.18_1.10_hydrogen--butadyine geometry: NCIA_D442x10:1.02.18_110 reference_value: -0.409 group: HBCNO tags: "H-C,H-C3,scaling=1.10,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.18 hydrogen--butadyine 1.25 curve: 1.02.18 curve_name: hydrogen--butadyine curve_x: 1.25 shortname: 1.02.18_1.25_hydrogen--butadyine geometry: NCIA_D442x10:1.02.18_125 reference_value: -0.269 group: HBCNO tags: "H-C,H-C3,scaling=1.25,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.18 hydrogen--butadyine 1.50 curve: 1.02.18 curve_name: hydrogen--butadyine curve_x: 1.50 shortname: 1.02.18_1.50_hydrogen--butadyine geometry: NCIA_D442x10:1.02.18_150 reference_value: -0.118 group: HBCNO tags: "H-C,H-C3,scaling=1.50,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.18 hydrogen--butadyine 2.00 curve: 1.02.18 curve_name: hydrogen--butadyine curve_x: 2.00 shortname: 1.02.18_2.00_hydrogen--butadyine geometry: NCIA_D442x10:1.02.18_200 reference_value: -0.028 group: HBCNO tags: "H-C,H-C3,scaling=2.00,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.01 hydrogen--124triazole 0.80 curve: 1.03.01 curve_name: hydrogen--124triazole curve_x: 0.80 shortname: 1.03.01_0.80_hydrogen--124triazole geometry: NCIA_D442x10:1.03.01_080 reference_value: 0.516 group: HBCNO tags: "H-N,H-N2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.01 hydrogen--124triazole 0.85 curve: 1.03.01 curve_name: hydrogen--124triazole curve_x: 0.85 shortname: 1.03.01_0.85_hydrogen--124triazole geometry: NCIA_D442x10:1.03.01_085 reference_value: -0.359 group: HBCNO tags: "H-N,H-N2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.01 hydrogen--124triazole 0.90 curve: 1.03.01 curve_name: hydrogen--124triazole curve_x: 0.90 shortname: 1.03.01_0.90_hydrogen--124triazole geometry: NCIA_D442x10:1.03.01_090 reference_value: -0.785 group: HBCNO tags: "H-N,H-N2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.01 hydrogen--124triazole 0.95 curve: 1.03.01 curve_name: hydrogen--124triazole curve_x: 0.95 shortname: 1.03.01_0.95_hydrogen--124triazole geometry: NCIA_D442x10:1.03.01_095 reference_value: -0.945 group: HBCNO tags: "H-N,H-N2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.01 hydrogen--124triazole 1.00 curve: 1.03.01 curve_name: hydrogen--124triazole curve_x: 1.00 shortname: 1.03.01_1.00_hydrogen--124triazole geometry: NCIA_D442x10:1.03.01_100 reference_value: -0.957 group: HBCNO tags: "H-N,H-N2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.01 hydrogen--124triazole 1.05 curve: 1.03.01 curve_name: hydrogen--124triazole curve_x: 1.05 shortname: 1.03.01_1.05_hydrogen--124triazole geometry: NCIA_D442x10:1.03.01_105 reference_value: -0.893 group: HBCNO tags: "H-N,H-N2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.01 hydrogen--124triazole 1.10 curve: 1.03.01 curve_name: hydrogen--124triazole curve_x: 1.10 shortname: 1.03.01_1.10_hydrogen--124triazole geometry: NCIA_D442x10:1.03.01_110 reference_value: -0.794 group: HBCNO tags: "H-N,H-N2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.01 hydrogen--124triazole 1.25 curve: 1.03.01 curve_name: hydrogen--124triazole curve_x: 1.25 shortname: 1.03.01_1.25_hydrogen--124triazole geometry: NCIA_D442x10:1.03.01_125 reference_value: -0.491 group: HBCNO tags: "H-N,H-N2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.01 hydrogen--124triazole 1.50 curve: 1.03.01 curve_name: hydrogen--124triazole curve_x: 1.50 shortname: 1.03.01_1.50_hydrogen--124triazole geometry: NCIA_D442x10:1.03.01_150 reference_value: -0.198 group: HBCNO tags: "H-N,H-N2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.01 hydrogen--124triazole 2.00 curve: 1.03.01 curve_name: hydrogen--124triazole curve_x: 2.00 shortname: 1.03.01_2.00_hydrogen--124triazole geometry: NCIA_D442x10:1.03.01_200 reference_value: -0.041 group: HBCNO tags: "H-N,H-N2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.03 hydrogen--nitrogen 0.80 curve: 1.03.03 curve_name: hydrogen--nitrogen curve_x: 0.80 shortname: 1.03.03_0.80_hydrogen--nitrogen geometry: NCIA_D442x10:1.03.03_080 reference_value: 0.613 group: HBCNO tags: "H-N,H-N3,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.03 hydrogen--nitrogen 0.85 curve: 1.03.03 curve_name: hydrogen--nitrogen curve_x: 0.85 shortname: 1.03.03_0.85_hydrogen--nitrogen geometry: NCIA_D442x10:1.03.03_085 reference_value: 0.194 group: HBCNO tags: "H-N,H-N3,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.03 hydrogen--nitrogen 0.90 curve: 1.03.03 curve_name: hydrogen--nitrogen curve_x: 0.90 shortname: 1.03.03_0.90_hydrogen--nitrogen geometry: NCIA_D442x10:1.03.03_090 reference_value: -0.024 group: HBCNO tags: "H-N,H-N3,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.03 hydrogen--nitrogen 0.95 curve: 1.03.03 curve_name: hydrogen--nitrogen curve_x: 0.95 shortname: 1.03.03_0.95_hydrogen--nitrogen geometry: NCIA_D442x10:1.03.03_095 reference_value: -0.127 group: HBCNO tags: "H-N,H-N3,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.03 hydrogen--nitrogen 1.00 curve: 1.03.03 curve_name: hydrogen--nitrogen curve_x: 1.00 shortname: 1.03.03_1.00_hydrogen--nitrogen geometry: NCIA_D442x10:1.03.03_100 reference_value: -0.166 group: HBCNO tags: "H-N,H-N3,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.03 hydrogen--nitrogen 1.05 curve: 1.03.03 curve_name: hydrogen--nitrogen curve_x: 1.05 shortname: 1.03.03_1.05_hydrogen--nitrogen geometry: NCIA_D442x10:1.03.03_105 reference_value: -0.170 group: HBCNO tags: "H-N,H-N3,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.03 hydrogen--nitrogen 1.10 curve: 1.03.03 curve_name: hydrogen--nitrogen curve_x: 1.10 shortname: 1.03.03_1.10_hydrogen--nitrogen geometry: NCIA_D442x10:1.03.03_110 reference_value: -0.159 group: HBCNO tags: "H-N,H-N3,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.03 hydrogen--nitrogen 1.25 curve: 1.03.03 curve_name: hydrogen--nitrogen curve_x: 1.25 shortname: 1.03.03_1.25_hydrogen--nitrogen geometry: NCIA_D442x10:1.03.03_125 reference_value: -0.103 group: HBCNO tags: "H-N,H-N3,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.03 hydrogen--nitrogen 1.50 curve: 1.03.03 curve_name: hydrogen--nitrogen curve_x: 1.50 shortname: 1.03.03_1.50_hydrogen--nitrogen geometry: NCIA_D442x10:1.03.03_150 reference_value: -0.043 group: HBCNO tags: "H-N,H-N3,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.03 hydrogen--nitrogen 2.00 curve: 1.03.03 curve_name: hydrogen--nitrogen curve_x: 2.00 shortname: 1.03.03_2.00_hydrogen--nitrogen geometry: NCIA_D442x10:1.03.03_200 reference_value: -0.009 group: HBCNO tags: "H-N,H-N3,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04.01 hydrogen--diacetonediperoxide 0.80 curve: 1.04.01 curve_name: hydrogen--diacetonediperoxide curve_x: 0.80 shortname: 1.04.01_0.80_hydrogen--diacetonediperoxide geometry: NCIA_D442x10:1.04.01_080 reference_value: 0.361 group: HBCNO tags: "H-O,H-O1,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04.01 hydrogen--diacetonediperoxide 0.85 curve: 1.04.01 curve_name: hydrogen--diacetonediperoxide curve_x: 0.85 shortname: 1.04.01_0.85_hydrogen--diacetonediperoxide geometry: NCIA_D442x10:1.04.01_085 reference_value: -0.329 group: HBCNO tags: "H-O,H-O1,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04.01 hydrogen--diacetonediperoxide 0.90 curve: 1.04.01 curve_name: hydrogen--diacetonediperoxide curve_x: 0.90 shortname: 1.04.01_0.90_hydrogen--diacetonediperoxide geometry: NCIA_D442x10:1.04.01_090 reference_value: -0.701 group: HBCNO tags: "H-O,H-O1,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04.01 hydrogen--diacetonediperoxide 0.95 curve: 1.04.01 curve_name: hydrogen--diacetonediperoxide curve_x: 0.95 shortname: 1.04.01_0.95_hydrogen--diacetonediperoxide geometry: NCIA_D442x10:1.04.01_095 reference_value: -0.873 group: HBCNO tags: "H-O,H-O1,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04.01 hydrogen--diacetonediperoxide 1.00 curve: 1.04.01 curve_name: hydrogen--diacetonediperoxide curve_x: 1.00 shortname: 1.04.01_1.00_hydrogen--diacetonediperoxide geometry: NCIA_D442x10:1.04.01_100 reference_value: -0.923 group: HBCNO tags: "H-O,H-O1,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04.01 hydrogen--diacetonediperoxide 1.05 curve: 1.04.01 curve_name: hydrogen--diacetonediperoxide curve_x: 1.05 shortname: 1.04.01_1.05_hydrogen--diacetonediperoxide geometry: NCIA_D442x10:1.04.01_105 reference_value: -0.903 group: HBCNO tags: "H-O,H-O1,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04.01 hydrogen--diacetonediperoxide 1.10 curve: 1.04.01 curve_name: hydrogen--diacetonediperoxide curve_x: 1.10 shortname: 1.04.01_1.10_hydrogen--diacetonediperoxide geometry: NCIA_D442x10:1.04.01_110 reference_value: -0.844 group: HBCNO tags: "H-O,H-O1,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04.01 hydrogen--diacetonediperoxide 1.25 curve: 1.04.01 curve_name: hydrogen--diacetonediperoxide curve_x: 1.25 shortname: 1.04.01_1.25_hydrogen--diacetonediperoxide geometry: NCIA_D442x10:1.04.01_125 reference_value: -0.604 group: HBCNO tags: "H-O,H-O1,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04.01 hydrogen--diacetonediperoxide 1.50 curve: 1.04.01 curve_name: hydrogen--diacetonediperoxide curve_x: 1.50 shortname: 1.04.01_1.50_hydrogen--diacetonediperoxide geometry: NCIA_D442x10:1.04.01_150 reference_value: -0.300 group: HBCNO tags: "H-O,H-O1,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04.01 hydrogen--diacetonediperoxide 2.00 curve: 1.04.01 curve_name: hydrogen--diacetonediperoxide curve_x: 2.00 shortname: 1.04.01_2.00_hydrogen--diacetonediperoxide geometry: NCIA_D442x10:1.04.01_200 reference_value: -0.079 group: HBCNO tags: "H-O,H-O1,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.01 hydrogen--borazine 0.80 curve: 1.05.01 curve_name: hydrogen--borazine curve_x: 0.80 shortname: 1.05.01_0.80_hydrogen--borazine geometry: NCIA_D442x10:1.05.01_080 reference_value: 0.746 group: HBCNO tags: "H-B,H-B0,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.01 hydrogen--borazine 0.85 curve: 1.05.01 curve_name: hydrogen--borazine curve_x: 0.85 shortname: 1.05.01_0.85_hydrogen--borazine geometry: NCIA_D442x10:1.05.01_085 reference_value: -0.044 group: HBCNO tags: "H-B,H-B0,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.01 hydrogen--borazine 0.90 curve: 1.05.01 curve_name: hydrogen--borazine curve_x: 0.90 shortname: 1.05.01_0.90_hydrogen--borazine geometry: NCIA_D442x10:1.05.01_090 reference_value: -0.454 group: HBCNO tags: "H-B,H-B0,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.01 hydrogen--borazine 0.95 curve: 1.05.01 curve_name: hydrogen--borazine curve_x: 0.95 shortname: 1.05.01_0.95_hydrogen--borazine geometry: NCIA_D442x10:1.05.01_095 reference_value: -0.635 group: HBCNO tags: "H-B,H-B0,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.01 hydrogen--borazine 1.00 curve: 1.05.01 curve_name: hydrogen--borazine curve_x: 1.00 shortname: 1.05.01_1.00_hydrogen--borazine geometry: NCIA_D442x10:1.05.01_100 reference_value: -0.683 group: HBCNO tags: "H-B,H-B0,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.01 hydrogen--borazine 1.05 curve: 1.05.01 curve_name: hydrogen--borazine curve_x: 1.05 shortname: 1.05.01_1.05_hydrogen--borazine geometry: NCIA_D442x10:1.05.01_105 reference_value: -0.659 group: HBCNO tags: "H-B,H-B0,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.01 hydrogen--borazine 1.10 curve: 1.05.01 curve_name: hydrogen--borazine curve_x: 1.10 shortname: 1.05.01_1.10_hydrogen--borazine geometry: NCIA_D442x10:1.05.01_110 reference_value: -0.600 group: HBCNO tags: "H-B,H-B0,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.01 hydrogen--borazine 1.25 curve: 1.05.01 curve_name: hydrogen--borazine curve_x: 1.25 shortname: 1.05.01_1.25_hydrogen--borazine geometry: NCIA_D442x10:1.05.01_125 reference_value: -0.386 group: HBCNO tags: "H-B,H-B0,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.01 hydrogen--borazine 1.50 curve: 1.05.01 curve_name: hydrogen--borazine curve_x: 1.50 shortname: 1.05.01_1.50_hydrogen--borazine geometry: NCIA_D442x10:1.05.01_150 reference_value: -0.163 group: HBCNO tags: "H-B,H-B0,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.01 hydrogen--borazine 2.00 curve: 1.05.01 curve_name: hydrogen--borazine curve_x: 2.00 shortname: 1.05.01_2.00_hydrogen--borazine geometry: NCIA_D442x10:1.05.01_200 reference_value: -0.036 group: HBCNO tags: "H-B,H-B0,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.02 hydrogen--nidopentaborane 0.80 curve: 1.05.02 curve_name: hydrogen--nidopentaborane curve_x: 0.80 shortname: 1.05.02_0.80_hydrogen--nidopentaborane geometry: NCIA_D442x10:1.05.02_080 reference_value: 0.298 group: HBCNO tags: "H-B,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.02 hydrogen--nidopentaborane 0.85 curve: 1.05.02 curve_name: hydrogen--nidopentaborane curve_x: 0.85 shortname: 1.05.02_0.85_hydrogen--nidopentaborane geometry: NCIA_D442x10:1.05.02_085 reference_value: -0.183 group: HBCNO tags: "H-B,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.02 hydrogen--nidopentaborane 0.90 curve: 1.05.02 curve_name: hydrogen--nidopentaborane curve_x: 0.90 shortname: 1.05.02_0.90_hydrogen--nidopentaborane geometry: NCIA_D442x10:1.05.02_090 reference_value: -0.437 group: HBCNO tags: "H-B,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.02 hydrogen--nidopentaborane 0.95 curve: 1.05.02 curve_name: hydrogen--nidopentaborane curve_x: 0.95 shortname: 1.05.02_0.95_hydrogen--nidopentaborane geometry: NCIA_D442x10:1.05.02_095 reference_value: -0.551 group: HBCNO tags: "H-B,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.02 hydrogen--nidopentaborane 1.00 curve: 1.05.02 curve_name: hydrogen--nidopentaborane curve_x: 1.00 shortname: 1.05.02_1.00_hydrogen--nidopentaborane geometry: NCIA_D442x10:1.05.02_100 reference_value: -0.581 group: HBCNO tags: "H-B,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.02 hydrogen--nidopentaborane 1.05 curve: 1.05.02 curve_name: hydrogen--nidopentaborane curve_x: 1.05 shortname: 1.05.02_1.05_hydrogen--nidopentaborane geometry: NCIA_D442x10:1.05.02_105 reference_value: -0.563 group: HBCNO tags: "H-B,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.02 hydrogen--nidopentaborane 1.10 curve: 1.05.02 curve_name: hydrogen--nidopentaborane curve_x: 1.10 shortname: 1.05.02_1.10_hydrogen--nidopentaborane geometry: NCIA_D442x10:1.05.02_110 reference_value: -0.520 group: HBCNO tags: "H-B,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.02 hydrogen--nidopentaborane 1.25 curve: 1.05.02 curve_name: hydrogen--nidopentaborane curve_x: 1.25 shortname: 1.05.02_1.25_hydrogen--nidopentaborane geometry: NCIA_D442x10:1.05.02_125 reference_value: -0.359 group: HBCNO tags: "H-B,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.02 hydrogen--nidopentaborane 1.50 curve: 1.05.02 curve_name: hydrogen--nidopentaborane curve_x: 1.50 shortname: 1.05.02_1.50_hydrogen--nidopentaborane geometry: NCIA_D442x10:1.05.02_150 reference_value: -0.171 group: HBCNO tags: "H-B,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.02 hydrogen--nidopentaborane 2.00 curve: 1.05.02 curve_name: hydrogen--nidopentaborane curve_x: 2.00 shortname: 1.05.02_2.00_hydrogen--nidopentaborane geometry: NCIA_D442x10:1.05.02_200 reference_value: -0.047 group: HBCNO tags: "H-B,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.01 naphthalene--butadinene 0.80 curve: 1.06.01 curve_name: naphthalene--butadinene curve_x: 0.80 shortname: 1.06.01_0.80_naphthalene--butadinene geometry: NCIA_D442x10:1.06.01_080 reference_value: 2.612 group: HBCNO tags: "C-C,C0-C2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.01 naphthalene--butadinene 0.85 curve: 1.06.01 curve_name: naphthalene--butadinene curve_x: 0.85 shortname: 1.06.01_0.85_naphthalene--butadinene geometry: NCIA_D442x10:1.06.01_085 reference_value: -1.065 group: HBCNO tags: "C-C,C0-C2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.01 naphthalene--butadinene 0.90 curve: 1.06.01 curve_name: naphthalene--butadinene curve_x: 0.90 shortname: 1.06.01_0.90_naphthalene--butadinene geometry: NCIA_D442x10:1.06.01_090 reference_value: -3.013 group: HBCNO tags: "C-C,C0-C2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.01 naphthalene--butadinene 0.95 curve: 1.06.01 curve_name: naphthalene--butadinene curve_x: 0.95 shortname: 1.06.01_0.95_naphthalene--butadinene geometry: NCIA_D442x10:1.06.01_095 reference_value: -3.891 group: HBCNO tags: "C-C,C0-C2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.01 naphthalene--butadinene 1.00 curve: 1.06.01 curve_name: naphthalene--butadinene curve_x: 1.00 shortname: 1.06.01_1.00_naphthalene--butadinene geometry: NCIA_D442x10:1.06.01_100 reference_value: -4.125 group: HBCNO tags: "C-C,C0-C2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.01 naphthalene--butadinene 1.05 curve: 1.06.01 curve_name: naphthalene--butadinene curve_x: 1.05 shortname: 1.06.01_1.05_naphthalene--butadinene geometry: NCIA_D442x10:1.06.01_105 reference_value: -3.997 group: HBCNO tags: "C-C,C0-C2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.01 naphthalene--butadinene 1.10 curve: 1.06.01 curve_name: naphthalene--butadinene curve_x: 1.10 shortname: 1.06.01_1.10_naphthalene--butadinene geometry: NCIA_D442x10:1.06.01_110 reference_value: -3.681 group: HBCNO tags: "C-C,C0-C2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.01 naphthalene--butadinene 1.25 curve: 1.06.01 curve_name: naphthalene--butadinene curve_x: 1.25 shortname: 1.06.01_1.25_naphthalene--butadinene geometry: NCIA_D442x10:1.06.01_125 reference_value: -2.473 group: HBCNO tags: "C-C,C0-C2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.01 naphthalene--butadinene 1.50 curve: 1.06.01 curve_name: naphthalene--butadinene curve_x: 1.50 shortname: 1.06.01_1.50_naphthalene--butadinene geometry: NCIA_D442x10:1.06.01_150 reference_value: -1.081 group: HBCNO tags: "C-C,C0-C2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.01 naphthalene--butadinene 2.00 curve: 1.06.01 curve_name: naphthalene--butadinene curve_x: 2.00 shortname: 1.06.01_2.00_naphthalene--butadinene geometry: NCIA_D442x10:1.06.01_200 reference_value: -0.220 group: HBCNO tags: "C-C,C0-C2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.08 23dimethylbutane--cyclopentadiene 0.80 curve: 1.06.08 curve_name: 23dimethylbutane--cyclopentadiene curve_x: 0.80 shortname: 1.06.08_0.80_23dimethylbutane--cyclopentadiene geometry: NCIA_D442x10:1.06.08_080 reference_value: 0.621 group: HBCNO tags: "C-C,C1-C2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.08 23dimethylbutane--cyclopentadiene 0.85 curve: 1.06.08 curve_name: 23dimethylbutane--cyclopentadiene curve_x: 0.85 shortname: 1.06.08_0.85_23dimethylbutane--cyclopentadiene geometry: NCIA_D442x10:1.06.08_085 reference_value: -1.381 group: HBCNO tags: "C-C,C1-C2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.08 23dimethylbutane--cyclopentadiene 0.90 curve: 1.06.08 curve_name: 23dimethylbutane--cyclopentadiene curve_x: 0.90 shortname: 1.06.08_0.90_23dimethylbutane--cyclopentadiene geometry: NCIA_D442x10:1.06.08_090 reference_value: -2.443 group: HBCNO tags: "C-C,C1-C2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.08 23dimethylbutane--cyclopentadiene 0.95 curve: 1.06.08 curve_name: 23dimethylbutane--cyclopentadiene curve_x: 0.95 shortname: 1.06.08_0.95_23dimethylbutane--cyclopentadiene geometry: NCIA_D442x10:1.06.08_095 reference_value: -2.911 group: HBCNO tags: "C-C,C1-C2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.08 23dimethylbutane--cyclopentadiene 1.00 curve: 1.06.08 curve_name: 23dimethylbutane--cyclopentadiene curve_x: 1.00 shortname: 1.06.08_1.00_23dimethylbutane--cyclopentadiene geometry: NCIA_D442x10:1.06.08_100 reference_value: -3.020 group: HBCNO tags: "C-C,C1-C2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.08 23dimethylbutane--cyclopentadiene 1.05 curve: 1.06.08 curve_name: 23dimethylbutane--cyclopentadiene curve_x: 1.05 shortname: 1.06.08_1.05_23dimethylbutane--cyclopentadiene geometry: NCIA_D442x10:1.06.08_105 reference_value: -2.920 group: HBCNO tags: "C-C,C1-C2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.08 23dimethylbutane--cyclopentadiene 1.10 curve: 1.06.08 curve_name: 23dimethylbutane--cyclopentadiene curve_x: 1.10 shortname: 1.06.08_1.10_23dimethylbutane--cyclopentadiene geometry: NCIA_D442x10:1.06.08_110 reference_value: -2.710 group: HBCNO tags: "C-C,C1-C2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.08 23dimethylbutane--cyclopentadiene 1.25 curve: 1.06.08 curve_name: 23dimethylbutane--cyclopentadiene curve_x: 1.25 shortname: 1.06.08_1.25_23dimethylbutane--cyclopentadiene geometry: NCIA_D442x10:1.06.08_125 reference_value: -1.913 group: HBCNO tags: "C-C,C1-C2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.08 23dimethylbutane--cyclopentadiene 1.50 curve: 1.06.08 curve_name: 23dimethylbutane--cyclopentadiene curve_x: 1.50 shortname: 1.06.08_1.50_23dimethylbutane--cyclopentadiene geometry: NCIA_D442x10:1.06.08_150 reference_value: -0.934 group: HBCNO tags: "C-C,C1-C2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.08 23dimethylbutane--cyclopentadiene 2.00 curve: 1.06.08 curve_name: 23dimethylbutane--cyclopentadiene curve_x: 2.00 shortname: 1.06.08_2.00_23dimethylbutane--cyclopentadiene geometry: NCIA_D442x10:1.06.08_200 reference_value: -0.239 group: HBCNO tags: "C-C,C1-C2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.15 cyclohexane--ethene 0.80 curve: 1.06.15 curve_name: cyclohexane--ethene curve_x: 0.80 shortname: 1.06.15_0.80_cyclohexane--ethene geometry: NCIA_D442x10:1.06.15_080 reference_value: 0.239 group: HBCNO tags: "C-C,C1c-C2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.15 cyclohexane--ethene 0.85 curve: 1.06.15 curve_name: cyclohexane--ethene curve_x: 0.85 shortname: 1.06.15_0.85_cyclohexane--ethene geometry: NCIA_D442x10:1.06.15_085 reference_value: -0.796 group: HBCNO tags: "C-C,C1c-C2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.15 cyclohexane--ethene 0.90 curve: 1.06.15 curve_name: cyclohexane--ethene curve_x: 0.90 shortname: 1.06.15_0.90_cyclohexane--ethene geometry: NCIA_D442x10:1.06.15_090 reference_value: -1.348 group: HBCNO tags: "C-C,C1c-C2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.15 cyclohexane--ethene 0.95 curve: 1.06.15 curve_name: cyclohexane--ethene curve_x: 0.95 shortname: 1.06.15_0.95_cyclohexane--ethene geometry: NCIA_D442x10:1.06.15_095 reference_value: -1.594 group: HBCNO tags: "C-C,C1c-C2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.15 cyclohexane--ethene 1.00 curve: 1.06.15 curve_name: cyclohexane--ethene curve_x: 1.00 shortname: 1.06.15_1.00_cyclohexane--ethene geometry: NCIA_D442x10:1.06.15_100 reference_value: -1.651 group: HBCNO tags: "C-C,C1c-C2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.15 cyclohexane--ethene 1.05 curve: 1.06.15 curve_name: cyclohexane--ethene curve_x: 1.05 shortname: 1.06.15_1.05_cyclohexane--ethene geometry: NCIA_D442x10:1.06.15_105 reference_value: -1.597 group: HBCNO tags: "C-C,C1c-C2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.15 cyclohexane--ethene 1.10 curve: 1.06.15 curve_name: cyclohexane--ethene curve_x: 1.10 shortname: 1.06.15_1.10_cyclohexane--ethene geometry: NCIA_D442x10:1.06.15_110 reference_value: -1.485 group: HBCNO tags: "C-C,C1c-C2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.15 cyclohexane--ethene 1.25 curve: 1.06.15 curve_name: cyclohexane--ethene curve_x: 1.25 shortname: 1.06.15_1.25_cyclohexane--ethene geometry: NCIA_D442x10:1.06.15_125 reference_value: -1.054 group: HBCNO tags: "C-C,C1c-C2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.15 cyclohexane--ethene 1.50 curve: 1.06.15 curve_name: cyclohexane--ethene curve_x: 1.50 shortname: 1.06.15_1.50_cyclohexane--ethene geometry: NCIA_D442x10:1.06.15_150 reference_value: -0.520 group: HBCNO tags: "C-C,C1c-C2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.15 cyclohexane--ethene 2.00 curve: 1.06.15 curve_name: cyclohexane--ethene curve_x: 2.00 shortname: 1.06.15_2.00_cyclohexane--ethene geometry: NCIA_D442x10:1.06.15_200 reference_value: -0.136 group: HBCNO tags: "C-C,C1c-C2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.17 ethene--cyclopentadiene 0.80 curve: 1.06.17 curve_name: ethene--cyclopentadiene curve_x: 0.80 shortname: 1.06.17_0.80_ethene--cyclopentadiene geometry: NCIA_D442x10:1.06.17_080 reference_value: 0.910 group: HBCNO tags: "C-C,C2-C2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.17 ethene--cyclopentadiene 0.85 curve: 1.06.17 curve_name: ethene--cyclopentadiene curve_x: 0.85 shortname: 1.06.17_0.85_ethene--cyclopentadiene geometry: NCIA_D442x10:1.06.17_085 reference_value: -0.939 group: HBCNO tags: "C-C,C2-C2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.17 ethene--cyclopentadiene 0.90 curve: 1.06.17 curve_name: ethene--cyclopentadiene curve_x: 0.90 shortname: 1.06.17_0.90_ethene--cyclopentadiene geometry: NCIA_D442x10:1.06.17_090 reference_value: -1.913 group: HBCNO tags: "C-C,C2-C2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.17 ethene--cyclopentadiene 0.95 curve: 1.06.17 curve_name: ethene--cyclopentadiene curve_x: 0.95 shortname: 1.06.17_0.95_ethene--cyclopentadiene geometry: NCIA_D442x10:1.06.17_095 reference_value: -2.341 group: HBCNO tags: "C-C,C2-C2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.17 ethene--cyclopentadiene 1.00 curve: 1.06.17 curve_name: ethene--cyclopentadiene curve_x: 1.00 shortname: 1.06.17_1.00_ethene--cyclopentadiene geometry: NCIA_D442x10:1.06.17_100 reference_value: -2.441 group: HBCNO tags: "C-C,C2-C2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.17 ethene--cyclopentadiene 1.05 curve: 1.06.17 curve_name: ethene--cyclopentadiene curve_x: 1.05 shortname: 1.06.17_1.05_ethene--cyclopentadiene geometry: NCIA_D442x10:1.06.17_105 reference_value: -2.355 group: HBCNO tags: "C-C,C2-C2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.17 ethene--cyclopentadiene 1.10 curve: 1.06.17 curve_name: ethene--cyclopentadiene curve_x: 1.10 shortname: 1.06.17_1.10_ethene--cyclopentadiene geometry: NCIA_D442x10:1.06.17_110 reference_value: -2.173 group: HBCNO tags: "C-C,C2-C2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.17 ethene--cyclopentadiene 1.25 curve: 1.06.17 curve_name: ethene--cyclopentadiene curve_x: 1.25 shortname: 1.06.17_1.25_ethene--cyclopentadiene geometry: NCIA_D442x10:1.06.17_125 reference_value: -1.496 group: HBCNO tags: "C-C,C2-C2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.17 ethene--cyclopentadiene 1.50 curve: 1.06.17 curve_name: ethene--cyclopentadiene curve_x: 1.50 shortname: 1.06.17_1.50_ethene--cyclopentadiene geometry: NCIA_D442x10:1.06.17_150 reference_value: -0.705 group: HBCNO tags: "C-C,C2-C2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.17 ethene--cyclopentadiene 2.00 curve: 1.06.17 curve_name: ethene--cyclopentadiene curve_x: 2.00 shortname: 1.06.17_2.00_ethene--cyclopentadiene geometry: NCIA_D442x10:1.06.17_200 reference_value: -0.177 group: HBCNO tags: "C-C,C2-C2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.22 naphthalene--butadyine 0.80 curve: 1.06.22 curve_name: naphthalene--butadyine curve_x: 0.80 shortname: 1.06.22_0.80_naphthalene--butadyine geometry: NCIA_D442x10:1.06.22_080 reference_value: 2.013 group: HBCNO tags: "C-C,C0-C3,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.22 naphthalene--butadyine 0.85 curve: 1.06.22 curve_name: naphthalene--butadyine curve_x: 0.85 shortname: 1.06.22_0.85_naphthalene--butadyine geometry: NCIA_D442x10:1.06.22_085 reference_value: -1.107 group: HBCNO tags: "C-C,C0-C3,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.22 naphthalene--butadyine 0.90 curve: 1.06.22 curve_name: naphthalene--butadyine curve_x: 0.90 shortname: 1.06.22_0.90_naphthalene--butadyine geometry: NCIA_D442x10:1.06.22_090 reference_value: -2.746 group: HBCNO tags: "C-C,C0-C3,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.22 naphthalene--butadyine 0.95 curve: 1.06.22 curve_name: naphthalene--butadyine curve_x: 0.95 shortname: 1.06.22_0.95_naphthalene--butadyine geometry: NCIA_D442x10:1.06.22_095 reference_value: -3.470 group: HBCNO tags: "C-C,C0-C3,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.22 naphthalene--butadyine 1.00 curve: 1.06.22 curve_name: naphthalene--butadyine curve_x: 1.00 shortname: 1.06.22_1.00_naphthalene--butadyine geometry: NCIA_D442x10:1.06.22_100 reference_value: -3.649 group: HBCNO tags: "C-C,C0-C3,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.22 naphthalene--butadyine 1.05 curve: 1.06.22 curve_name: naphthalene--butadyine curve_x: 1.05 shortname: 1.06.22_1.05_naphthalene--butadyine geometry: NCIA_D442x10:1.06.22_105 reference_value: -3.524 group: HBCNO tags: "C-C,C0-C3,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.22 naphthalene--butadyine 1.10 curve: 1.06.22 curve_name: naphthalene--butadyine curve_x: 1.10 shortname: 1.06.22_1.10_naphthalene--butadyine geometry: NCIA_D442x10:1.06.22_110 reference_value: -3.244 group: HBCNO tags: "C-C,C0-C3,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.22 naphthalene--butadyine 1.25 curve: 1.06.22 curve_name: naphthalene--butadyine curve_x: 1.25 shortname: 1.06.22_1.25_naphthalene--butadyine geometry: NCIA_D442x10:1.06.22_125 reference_value: -2.205 group: HBCNO tags: "C-C,C0-C3,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.22 naphthalene--butadyine 1.50 curve: 1.06.22 curve_name: naphthalene--butadyine curve_x: 1.50 shortname: 1.06.22_1.50_naphthalene--butadyine geometry: NCIA_D442x10:1.06.22_150 reference_value: -1.021 group: HBCNO tags: "C-C,C0-C3,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.22 naphthalene--butadyine 2.00 curve: 1.06.22 curve_name: naphthalene--butadyine curve_x: 2.00 shortname: 1.06.22_2.00_naphthalene--butadyine geometry: NCIA_D442x10:1.06.22_200 reference_value: -0.269 group: HBCNO tags: "C-C,C0-C3,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.29 cyclopentane--ethyne 0.80 curve: 1.06.29 curve_name: cyclopentane--ethyne curve_x: 0.80 shortname: 1.06.29_0.80_cyclopentane--ethyne geometry: NCIA_D442x10:1.06.29_080 reference_value: 0.980 group: HBCNO tags: "C-C,C1c-C3,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.29 cyclopentane--ethyne 0.85 curve: 1.06.29 curve_name: cyclopentane--ethyne curve_x: 0.85 shortname: 1.06.29_0.85_cyclopentane--ethyne geometry: NCIA_D442x10:1.06.29_085 reference_value: -0.436 group: HBCNO tags: "C-C,C1c-C3,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.29 cyclopentane--ethyne 0.90 curve: 1.06.29 curve_name: cyclopentane--ethyne curve_x: 0.90 shortname: 1.06.29_0.90_cyclopentane--ethyne geometry: NCIA_D442x10:1.06.29_090 reference_value: -1.194 group: HBCNO tags: "C-C,C1c-C3,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.29 cyclopentane--ethyne 0.95 curve: 1.06.29 curve_name: cyclopentane--ethyne curve_x: 0.95 shortname: 1.06.29_0.95_cyclopentane--ethyne geometry: NCIA_D442x10:1.06.29_095 reference_value: -1.539 group: HBCNO tags: "C-C,C1c-C3,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.29 cyclopentane--ethyne 1.00 curve: 1.06.29 curve_name: cyclopentane--ethyne curve_x: 1.00 shortname: 1.06.29_1.00_cyclopentane--ethyne geometry: NCIA_D442x10:1.06.29_100 reference_value: -1.635 group: HBCNO tags: "C-C,C1c-C3,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.29 cyclopentane--ethyne 1.05 curve: 1.06.29 curve_name: cyclopentane--ethyne curve_x: 1.05 shortname: 1.06.29_1.05_cyclopentane--ethyne geometry: NCIA_D442x10:1.06.29_105 reference_value: -1.589 group: HBCNO tags: "C-C,C1c-C3,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.29 cyclopentane--ethyne 1.10 curve: 1.06.29 curve_name: cyclopentane--ethyne curve_x: 1.10 shortname: 1.06.29_1.10_cyclopentane--ethyne geometry: NCIA_D442x10:1.06.29_110 reference_value: -1.467 group: HBCNO tags: "C-C,C1c-C3,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.29 cyclopentane--ethyne 1.25 curve: 1.06.29 curve_name: cyclopentane--ethyne curve_x: 1.25 shortname: 1.06.29_1.25_cyclopentane--ethyne geometry: NCIA_D442x10:1.06.29_125 reference_value: -0.999 group: HBCNO tags: "C-C,C1c-C3,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.29 cyclopentane--ethyne 1.50 curve: 1.06.29 curve_name: cyclopentane--ethyne curve_x: 1.50 shortname: 1.06.29_1.50_cyclopentane--ethyne geometry: NCIA_D442x10:1.06.29_150 reference_value: -0.451 group: HBCNO tags: "C-C,C1c-C3,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.29 cyclopentane--ethyne 2.00 curve: 1.06.29 curve_name: cyclopentane--ethyne curve_x: 2.00 shortname: 1.06.29_2.00_cyclopentane--ethyne geometry: NCIA_D442x10:1.06.29_200 reference_value: -0.105 group: HBCNO tags: "C-C,C1c-C3,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.34 pentane--propyne 0.80 curve: 1.06.34 curve_name: pentane--propyne curve_x: 0.80 shortname: 1.06.34_0.80_pentane--propyne geometry: NCIA_D442x10:1.06.34_080 reference_value: 0.199 group: HBCNO tags: "C-C,C1-C3,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.34 pentane--propyne 0.85 curve: 1.06.34 curve_name: pentane--propyne curve_x: 0.85 shortname: 1.06.34_0.85_pentane--propyne geometry: NCIA_D442x10:1.06.34_085 reference_value: -1.298 group: HBCNO tags: "C-C,C1-C3,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.34 pentane--propyne 0.90 curve: 1.06.34 curve_name: pentane--propyne curve_x: 0.90 shortname: 1.06.34_0.90_pentane--propyne geometry: NCIA_D442x10:1.06.34_090 reference_value: -2.104 group: HBCNO tags: "C-C,C1-C3,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.34 pentane--propyne 0.95 curve: 1.06.34 curve_name: pentane--propyne curve_x: 0.95 shortname: 1.06.34_0.95_pentane--propyne geometry: NCIA_D442x10:1.06.34_095 reference_value: -2.467 group: HBCNO tags: "C-C,C1-C3,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.34 pentane--propyne 1.00 curve: 1.06.34 curve_name: pentane--propyne curve_x: 1.00 shortname: 1.06.34_1.00_pentane--propyne geometry: NCIA_D442x10:1.06.34_100 reference_value: -2.553 group: HBCNO tags: "C-C,C1-C3,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.34 pentane--propyne 1.05 curve: 1.06.34 curve_name: pentane--propyne curve_x: 1.05 shortname: 1.06.34_1.05_pentane--propyne geometry: NCIA_D442x10:1.06.34_105 reference_value: -2.477 group: HBCNO tags: "C-C,C1-C3,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.34 pentane--propyne 1.10 curve: 1.06.34 curve_name: pentane--propyne curve_x: 1.10 shortname: 1.06.34_1.10_pentane--propyne geometry: NCIA_D442x10:1.06.34_110 reference_value: -2.309 group: HBCNO tags: "C-C,C1-C3,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.34 pentane--propyne 1.25 curve: 1.06.34 curve_name: pentane--propyne curve_x: 1.25 shortname: 1.06.34_1.25_pentane--propyne geometry: NCIA_D442x10:1.06.34_125 reference_value: -1.663 group: HBCNO tags: "C-C,C1-C3,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.34 pentane--propyne 1.50 curve: 1.06.34 curve_name: pentane--propyne curve_x: 1.50 shortname: 1.06.34_1.50_pentane--propyne geometry: NCIA_D442x10:1.06.34_150 reference_value: -0.841 group: HBCNO tags: "C-C,C1-C3,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.34 pentane--propyne 2.00 curve: 1.06.34 curve_name: pentane--propyne curve_x: 2.00 shortname: 1.06.34_2.00_pentane--propyne geometry: NCIA_D442x10:1.06.34_200 reference_value: -0.230 group: HBCNO tags: "C-C,C1-C3,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.37 benzene--toluene 0.80 curve: 1.06.37 curve_name: benzene--toluene curve_x: 0.80 shortname: 1.06.37_0.80_benzene--toluene geometry: NCIA_D442x10:1.06.37_080 reference_value: 1.956 group: HBCNO tags: "C-C,C0-C0,scaling=0.80,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.37 benzene--toluene 0.85 curve: 1.06.37 curve_name: benzene--toluene curve_x: 0.85 shortname: 1.06.37_0.85_benzene--toluene geometry: NCIA_D442x10:1.06.37_085 reference_value: -1.412 group: HBCNO tags: "C-C,C0-C0,scaling=0.85,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.37 benzene--toluene 0.90 curve: 1.06.37 curve_name: benzene--toluene curve_x: 0.90 shortname: 1.06.37_0.90_benzene--toluene geometry: NCIA_D442x10:1.06.37_090 reference_value: -3.198 group: HBCNO tags: "C-C,C0-C0,scaling=0.90,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.37 benzene--toluene 0.95 curve: 1.06.37 curve_name: benzene--toluene curve_x: 0.95 shortname: 1.06.37_0.95_benzene--toluene geometry: NCIA_D442x10:1.06.37_095 reference_value: -4.002 group: HBCNO tags: "C-C,C0-C0,scaling=0.95,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.37 benzene--toluene 1.00 curve: 1.06.37 curve_name: benzene--toluene curve_x: 1.00 shortname: 1.06.37_1.00_benzene--toluene geometry: NCIA_D442x10:1.06.37_100 reference_value: -4.217 group: HBCNO tags: "C-C,C0-C0,scaling=1.00,equilibrium,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.37 benzene--toluene 1.05 curve: 1.06.37 curve_name: benzene--toluene curve_x: 1.05 shortname: 1.06.37_1.05_benzene--toluene geometry: NCIA_D442x10:1.06.37_105 reference_value: -4.098 group: HBCNO tags: "C-C,C0-C0,scaling=1.05,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.37 benzene--toluene 1.10 curve: 1.06.37 curve_name: benzene--toluene curve_x: 1.10 shortname: 1.06.37_1.10_benzene--toluene geometry: NCIA_D442x10:1.06.37_110 reference_value: -3.805 group: HBCNO tags: "C-C,C0-C0,scaling=1.10,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.37 benzene--toluene 1.25 curve: 1.06.37 curve_name: benzene--toluene curve_x: 1.25 shortname: 1.06.37_1.25_benzene--toluene geometry: NCIA_D442x10:1.06.37_125 reference_value: -2.670 group: HBCNO tags: "C-C,C0-C0,scaling=1.25,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.37 benzene--toluene 1.50 curve: 1.06.37 curve_name: benzene--toluene curve_x: 1.50 shortname: 1.06.37_1.50_benzene--toluene geometry: NCIA_D442x10:1.06.37_150 reference_value: -1.295 group: HBCNO tags: "C-C,C0-C0,scaling=1.50,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.37 benzene--toluene 2.00 curve: 1.06.37 curve_name: benzene--toluene curve_x: 2.00 shortname: 1.06.37_2.00_benzene--toluene geometry: NCIA_D442x10:1.06.37_200 reference_value: -0.330 group: HBCNO tags: "C-C,C0-C0,scaling=2.00,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.40 toluene--23dimethylbutane 0.80 curve: 1.06.40 curve_name: toluene--23dimethylbutane curve_x: 0.80 shortname: 1.06.40_0.80_toluene--23dimethylbutane geometry: NCIA_D442x10:1.06.40_080 reference_value: 0.323 group: HBCNO tags: "C-C,C0-C1,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.40 toluene--23dimethylbutane 0.85 curve: 1.06.40 curve_name: toluene--23dimethylbutane curve_x: 0.85 shortname: 1.06.40_0.85_toluene--23dimethylbutane geometry: NCIA_D442x10:1.06.40_085 reference_value: -1.425 group: HBCNO tags: "C-C,C0-C1,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.40 toluene--23dimethylbutane 0.90 curve: 1.06.40 curve_name: toluene--23dimethylbutane curve_x: 0.90 shortname: 1.06.40_0.90_toluene--23dimethylbutane geometry: NCIA_D442x10:1.06.40_090 reference_value: -2.383 group: HBCNO tags: "C-C,C0-C1,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.40 toluene--23dimethylbutane 0.95 curve: 1.06.40 curve_name: toluene--23dimethylbutane curve_x: 0.95 shortname: 1.06.40_0.95_toluene--23dimethylbutane geometry: NCIA_D442x10:1.06.40_095 reference_value: -2.829 group: HBCNO tags: "C-C,C0-C1,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.40 toluene--23dimethylbutane 1.00 curve: 1.06.40 curve_name: toluene--23dimethylbutane curve_x: 1.00 shortname: 1.06.40_1.00_toluene--23dimethylbutane geometry: NCIA_D442x10:1.06.40_100 reference_value: -2.951 group: HBCNO tags: "C-C,C0-C1,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.40 toluene--23dimethylbutane 1.05 curve: 1.06.40 curve_name: toluene--23dimethylbutane curve_x: 1.05 shortname: 1.06.40_1.05_toluene--23dimethylbutane geometry: NCIA_D442x10:1.06.40_105 reference_value: -2.879 group: HBCNO tags: "C-C,C0-C1,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.40 toluene--23dimethylbutane 1.10 curve: 1.06.40 curve_name: toluene--23dimethylbutane curve_x: 1.10 shortname: 1.06.40_1.10_toluene--23dimethylbutane geometry: NCIA_D442x10:1.06.40_110 reference_value: -2.699 group: HBCNO tags: "C-C,C0-C1,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.40 toluene--23dimethylbutane 1.25 curve: 1.06.40 curve_name: toluene--23dimethylbutane curve_x: 1.25 shortname: 1.06.40_1.25_toluene--23dimethylbutane geometry: NCIA_D442x10:1.06.40_125 reference_value: -1.967 group: HBCNO tags: "C-C,C0-C1,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.40 toluene--23dimethylbutane 1.50 curve: 1.06.40 curve_name: toluene--23dimethylbutane curve_x: 1.50 shortname: 1.06.40_1.50_toluene--23dimethylbutane geometry: NCIA_D442x10:1.06.40_150 reference_value: -1.005 group: HBCNO tags: "C-C,C0-C1,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.40 toluene--23dimethylbutane 2.00 curve: 1.06.40 curve_name: toluene--23dimethylbutane curve_x: 2.00 shortname: 1.06.40_2.00_toluene--23dimethylbutane geometry: NCIA_D442x10:1.06.40_200 reference_value: -0.273 group: HBCNO tags: "C-C,C0-C1,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.41 hexane--butane 0.80 curve: 1.06.41 curve_name: hexane--butane curve_x: 0.80 shortname: 1.06.41_0.80_hexane--butane geometry: NCIA_D442x10:1.06.41_080 reference_value: -0.151 group: HBCNO tags: "C-C,C1-C1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.41 hexane--butane 0.85 curve: 1.06.41 curve_name: hexane--butane curve_x: 0.85 shortname: 1.06.41_0.85_hexane--butane geometry: NCIA_D442x10:1.06.41_085 reference_value: -1.903 group: HBCNO tags: "C-C,C1-C1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.41 hexane--butane 0.90 curve: 1.06.41 curve_name: hexane--butane curve_x: 0.90 shortname: 1.06.41_0.90_hexane--butane geometry: NCIA_D442x10:1.06.41_090 reference_value: -2.880 group: HBCNO tags: "C-C,C1-C1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.41 hexane--butane 0.95 curve: 1.06.41 curve_name: hexane--butane curve_x: 0.95 shortname: 1.06.41_0.95_hexane--butane geometry: NCIA_D442x10:1.06.41_095 reference_value: -3.337 group: HBCNO tags: "C-C,C1-C1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.41 hexane--butane 1.00 curve: 1.06.41 curve_name: hexane--butane curve_x: 1.00 shortname: 1.06.41_1.00_hexane--butane geometry: NCIA_D442x10:1.06.41_100 reference_value: -3.459 group: HBCNO tags: "C-C,C1-C1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.41 hexane--butane 1.05 curve: 1.06.41 curve_name: hexane--butane curve_x: 1.05 shortname: 1.06.41_1.05_hexane--butane geometry: NCIA_D442x10:1.06.41_105 reference_value: -3.373 group: HBCNO tags: "C-C,C1-C1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.41 hexane--butane 1.10 curve: 1.06.41 curve_name: hexane--butane curve_x: 1.10 shortname: 1.06.41_1.10_hexane--butane geometry: NCIA_D442x10:1.06.41_110 reference_value: -3.169 group: HBCNO tags: "C-C,C1-C1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.41 hexane--butane 1.25 curve: 1.06.41 curve_name: hexane--butane curve_x: 1.25 shortname: 1.06.41_1.25_hexane--butane geometry: NCIA_D442x10:1.06.41_125 reference_value: -2.329 group: HBCNO tags: "C-C,C1-C1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.41 hexane--butane 1.50 curve: 1.06.41 curve_name: hexane--butane curve_x: 1.50 shortname: 1.06.41_1.50_hexane--butane geometry: NCIA_D442x10:1.06.41_150 reference_value: -1.206 group: HBCNO tags: "C-C,C1-C1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.41 hexane--butane 2.00 curve: 1.06.41 curve_name: hexane--butane curve_x: 2.00 shortname: 1.06.41_2.00_hexane--butane geometry: NCIA_D442x10:1.06.41_200 reference_value: -0.334 group: HBCNO tags: "C-C,C1-C1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.43 toluene--cyclohexane 0.80 curve: 1.06.43 curve_name: toluene--cyclohexane curve_x: 0.80 shortname: 1.06.43_0.80_toluene--cyclohexane geometry: NCIA_D442x10:1.06.43_080 reference_value: 0.113 group: HBCNO tags: "C-C,C0-C1c,scaling=0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.43 toluene--cyclohexane 0.85 curve: 1.06.43 curve_name: toluene--cyclohexane curve_x: 0.85 shortname: 1.06.43_0.85_toluene--cyclohexane geometry: NCIA_D442x10:1.06.43_085 reference_value: -1.950 group: HBCNO tags: "C-C,C0-C1c,scaling=0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.43 toluene--cyclohexane 0.90 curve: 1.06.43 curve_name: toluene--cyclohexane curve_x: 0.90 shortname: 1.06.43_0.90_toluene--cyclohexane geometry: NCIA_D442x10:1.06.43_090 reference_value: -3.057 group: HBCNO tags: "C-C,C0-C1c,scaling=0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.43 toluene--cyclohexane 0.95 curve: 1.06.43 curve_name: toluene--cyclohexane curve_x: 0.95 shortname: 1.06.43_0.95_toluene--cyclohexane geometry: NCIA_D442x10:1.06.43_095 reference_value: -3.546 group: HBCNO tags: "C-C,C0-C1c,scaling=0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.43 toluene--cyclohexane 1.00 curve: 1.06.43 curve_name: toluene--cyclohexane curve_x: 1.00 shortname: 1.06.43_1.00_toluene--cyclohexane geometry: NCIA_D442x10:1.06.43_100 reference_value: -3.652 group: HBCNO tags: "C-C,C0-C1c,scaling=1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.43 toluene--cyclohexane 1.05 curve: 1.06.43 curve_name: toluene--cyclohexane curve_x: 1.05 shortname: 1.06.43_1.05_toluene--cyclohexane geometry: NCIA_D442x10:1.06.43_105 reference_value: -3.530 group: HBCNO tags: "C-C,C0-C1c,scaling=1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.43 toluene--cyclohexane 1.10 curve: 1.06.43 curve_name: toluene--cyclohexane curve_x: 1.10 shortname: 1.06.43_1.10_toluene--cyclohexane geometry: NCIA_D442x10:1.06.43_110 reference_value: -3.285 group: HBCNO tags: "C-C,C0-C1c,scaling=1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.43 toluene--cyclohexane 1.25 curve: 1.06.43 curve_name: toluene--cyclohexane curve_x: 1.25 shortname: 1.06.43_1.25_toluene--cyclohexane geometry: NCIA_D442x10:1.06.43_125 reference_value: -2.351 group: HBCNO tags: "C-C,C0-C1c,scaling=1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.43 toluene--cyclohexane 1.50 curve: 1.06.43 curve_name: toluene--cyclohexane curve_x: 1.50 shortname: 1.06.43_1.50_toluene--cyclohexane geometry: NCIA_D442x10:1.06.43_150 reference_value: -1.179 group: HBCNO tags: "C-C,C0-C1c,scaling=1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.43 toluene--cyclohexane 2.00 curve: 1.06.43 curve_name: toluene--cyclohexane curve_x: 2.00 shortname: 1.06.43_2.00_toluene--cyclohexane geometry: NCIA_D442x10:1.06.43_200 reference_value: -0.315 group: HBCNO tags: "C-C,C0-C1c,scaling=2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.46 propane--cyclopentane 0.80 curve: 1.06.46 curve_name: propane--cyclopentane curve_x: 0.80 shortname: 1.06.46_0.80_propane--cyclopentane geometry: NCIA_D442x10:1.06.46_080 reference_value: -0.383 group: HBCNO tags: "C-C,C1-C1c,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.46 propane--cyclopentane 0.85 curve: 1.06.46 curve_name: propane--cyclopentane curve_x: 0.85 shortname: 1.06.46_0.85_propane--cyclopentane geometry: NCIA_D442x10:1.06.46_085 reference_value: -1.588 group: HBCNO tags: "C-C,C1-C1c,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.46 propane--cyclopentane 0.90 curve: 1.06.46 curve_name: propane--cyclopentane curve_x: 0.90 shortname: 1.06.46_0.90_propane--cyclopentane geometry: NCIA_D442x10:1.06.46_090 reference_value: -2.237 group: HBCNO tags: "C-C,C1-C1c,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.46 propane--cyclopentane 0.95 curve: 1.06.46 curve_name: propane--cyclopentane curve_x: 0.95 shortname: 1.06.46_0.95_propane--cyclopentane geometry: NCIA_D442x10:1.06.46_095 reference_value: -2.521 group: HBCNO tags: "C-C,C1-C1c,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.46 propane--cyclopentane 1.00 curve: 1.06.46 curve_name: propane--cyclopentane curve_x: 1.00 shortname: 1.06.46_1.00_propane--cyclopentane geometry: NCIA_D442x10:1.06.46_100 reference_value: -2.573 group: HBCNO tags: "C-C,C1-C1c,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.46 propane--cyclopentane 1.05 curve: 1.06.46 curve_name: propane--cyclopentane curve_x: 1.05 shortname: 1.06.46_1.05_propane--cyclopentane geometry: NCIA_D442x10:1.06.46_105 reference_value: -2.484 group: HBCNO tags: "C-C,C1-C1c,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.46 propane--cyclopentane 1.10 curve: 1.06.46 curve_name: propane--cyclopentane curve_x: 1.10 shortname: 1.06.46_1.10_propane--cyclopentane geometry: NCIA_D442x10:1.06.46_110 reference_value: -2.317 group: HBCNO tags: "C-C,C1-C1c,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.46 propane--cyclopentane 1.25 curve: 1.06.46 curve_name: propane--cyclopentane curve_x: 1.25 shortname: 1.06.46_1.25_propane--cyclopentane geometry: NCIA_D442x10:1.06.46_125 reference_value: -1.680 group: HBCNO tags: "C-C,C1-C1c,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.46 propane--cyclopentane 1.50 curve: 1.06.46 curve_name: propane--cyclopentane curve_x: 1.50 shortname: 1.06.46_1.50_propane--cyclopentane geometry: NCIA_D442x10:1.06.46_150 reference_value: -0.858 group: HBCNO tags: "C-C,C1-C1c,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.46 propane--cyclopentane 2.00 curve: 1.06.46 curve_name: propane--cyclopentane curve_x: 2.00 shortname: 1.06.46_2.00_propane--cyclopentane geometry: NCIA_D442x10:1.06.46_200 reference_value: -0.230 group: HBCNO tags: "C-C,C1-C1c,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.48 cyclohexane--cyclopentane 0.80 curve: 1.06.48 curve_name: cyclohexane--cyclopentane curve_x: 0.80 shortname: 1.06.48_0.80_cyclohexane--cyclopentane geometry: NCIA_D442x10:1.06.48_080 reference_value: -0.638 group: HBCNO tags: "C-C,C1c-C1c,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.48 cyclohexane--cyclopentane 0.85 curve: 1.06.48 curve_name: cyclohexane--cyclopentane curve_x: 0.85 shortname: 1.06.48_0.85_cyclohexane--cyclopentane geometry: NCIA_D442x10:1.06.48_085 reference_value: -1.891 group: HBCNO tags: "C-C,C1c-C1c,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.48 cyclohexane--cyclopentane 0.90 curve: 1.06.48 curve_name: cyclohexane--cyclopentane curve_x: 0.90 shortname: 1.06.48_0.90_cyclohexane--cyclopentane geometry: NCIA_D442x10:1.06.48_090 reference_value: -2.592 group: HBCNO tags: "C-C,C1c-C1c,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.48 cyclohexane--cyclopentane 0.95 curve: 1.06.48 curve_name: cyclohexane--cyclopentane curve_x: 0.95 shortname: 1.06.48_0.95_cyclohexane--cyclopentane geometry: NCIA_D442x10:1.06.48_095 reference_value: -2.922 group: HBCNO tags: "C-C,C1c-C1c,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.48 cyclohexane--cyclopentane 1.00 curve: 1.06.48 curve_name: cyclohexane--cyclopentane curve_x: 1.00 shortname: 1.06.48_1.00_cyclohexane--cyclopentane geometry: NCIA_D442x10:1.06.48_100 reference_value: -3.007 group: HBCNO tags: "C-C,C1c-C1c,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.48 cyclohexane--cyclopentane 1.05 curve: 1.06.48 curve_name: cyclohexane--cyclopentane curve_x: 1.05 shortname: 1.06.48_1.05_cyclohexane--cyclopentane geometry: NCIA_D442x10:1.06.48_105 reference_value: -2.938 group: HBCNO tags: "C-C,C1c-C1c,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.48 cyclohexane--cyclopentane 1.10 curve: 1.06.48 curve_name: cyclohexane--cyclopentane curve_x: 1.10 shortname: 1.06.48_1.10_cyclohexane--cyclopentane geometry: NCIA_D442x10:1.06.48_110 reference_value: -2.778 group: HBCNO tags: "C-C,C1c-C1c,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.48 cyclohexane--cyclopentane 1.25 curve: 1.06.48 curve_name: cyclohexane--cyclopentane curve_x: 1.25 shortname: 1.06.48_1.25_cyclohexane--cyclopentane geometry: NCIA_D442x10:1.06.48_125 reference_value: -2.103 group: HBCNO tags: "C-C,C1c-C1c,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.48 cyclohexane--cyclopentane 1.50 curve: 1.06.48 curve_name: cyclohexane--cyclopentane curve_x: 1.50 shortname: 1.06.48_1.50_cyclohexane--cyclopentane geometry: NCIA_D442x10:1.06.48_150 reference_value: -1.140 group: HBCNO tags: "C-C,C1c-C1c,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.48 cyclohexane--cyclopentane 2.00 curve: 1.06.48 curve_name: cyclohexane--cyclopentane curve_x: 2.00 shortname: 1.06.48_2.00_cyclohexane--cyclopentane geometry: NCIA_D442x10:1.06.48_200 reference_value: -0.329 group: HBCNO tags: "C-C,C1c-C1c,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.50 ethane--neopentane 0.80 curve: 1.06.50 curve_name: ethane--neopentane curve_x: 0.80 shortname: 1.06.50_0.80_ethane--neopentane geometry: NCIA_D442x10:1.06.50_080 reference_value: -0.065 group: HBCNO tags: "C-C,C1-C1n,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.50 ethane--neopentane 0.85 curve: 1.06.50 curve_name: ethane--neopentane curve_x: 0.85 shortname: 1.06.50_0.85_ethane--neopentane geometry: NCIA_D442x10:1.06.50_085 reference_value: -0.865 group: HBCNO tags: "C-C,C1-C1n,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.50 ethane--neopentane 0.90 curve: 1.06.50 curve_name: ethane--neopentane curve_x: 0.90 shortname: 1.06.50_0.90_ethane--neopentane geometry: NCIA_D442x10:1.06.50_090 reference_value: -1.309 group: HBCNO tags: "C-C,C1-C1n,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.50 ethane--neopentane 0.95 curve: 1.06.50 curve_name: ethane--neopentane curve_x: 0.95 shortname: 1.06.50_0.95_ethane--neopentane geometry: NCIA_D442x10:1.06.50_095 reference_value: -1.515 group: HBCNO tags: "C-C,C1-C1n,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.50 ethane--neopentane 1.00 curve: 1.06.50 curve_name: ethane--neopentane curve_x: 1.00 shortname: 1.06.50_1.00_ethane--neopentane geometry: NCIA_D442x10:1.06.50_100 reference_value: -1.568 group: HBCNO tags: "C-C,C1-C1n,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.50 ethane--neopentane 1.05 curve: 1.06.50 curve_name: ethane--neopentane curve_x: 1.05 shortname: 1.06.50_1.05_ethane--neopentane geometry: NCIA_D442x10:1.06.50_105 reference_value: -1.526 group: HBCNO tags: "C-C,C1-C1n,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.50 ethane--neopentane 1.10 curve: 1.06.50 curve_name: ethane--neopentane curve_x: 1.10 shortname: 1.06.50_1.10_ethane--neopentane geometry: NCIA_D442x10:1.06.50_110 reference_value: -1.432 group: HBCNO tags: "C-C,C1-C1n,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.50 ethane--neopentane 1.25 curve: 1.06.50 curve_name: ethane--neopentane curve_x: 1.25 shortname: 1.06.50_1.25_ethane--neopentane geometry: NCIA_D442x10:1.06.50_125 reference_value: -1.046 group: HBCNO tags: "C-C,C1-C1n,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.50 ethane--neopentane 1.50 curve: 1.06.50 curve_name: ethane--neopentane curve_x: 1.50 shortname: 1.06.50_1.50_ethane--neopentane geometry: NCIA_D442x10:1.06.50_150 reference_value: -0.532 group: HBCNO tags: "C-C,C1-C1n,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.50 ethane--neopentane 2.00 curve: 1.06.50 curve_name: ethane--neopentane curve_x: 2.00 shortname: 1.06.50_2.00_ethane--neopentane geometry: NCIA_D442x10:1.06.50_200 reference_value: -0.141 group: HBCNO tags: "C-C,C1-C1n,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.52 neopentane--neopentane 0.80 curve: 1.06.52 curve_name: neopentane--neopentane curve_x: 0.80 shortname: 1.06.52_0.80_neopentane--neopentane geometry: NCIA_D442x10:1.06.52_080 reference_value: 0.125 group: HBCNO tags: "C-C,C1n-C1n,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.52 neopentane--neopentane 0.85 curve: 1.06.52 curve_name: neopentane--neopentane curve_x: 0.85 shortname: 1.06.52_0.85_neopentane--neopentane geometry: NCIA_D442x10:1.06.52_085 reference_value: -0.789 group: HBCNO tags: "C-C,C1n-C1n,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.52 neopentane--neopentane 0.90 curve: 1.06.52 curve_name: neopentane--neopentane curve_x: 0.90 shortname: 1.06.52_0.90_neopentane--neopentane geometry: NCIA_D442x10:1.06.52_090 reference_value: -1.342 group: HBCNO tags: "C-C,C1n-C1n,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.52 neopentane--neopentane 0.95 curve: 1.06.52 curve_name: neopentane--neopentane curve_x: 0.95 shortname: 1.06.52_0.95_neopentane--neopentane geometry: NCIA_D442x10:1.06.52_095 reference_value: -1.638 group: HBCNO tags: "C-C,C1n-C1n,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.52 neopentane--neopentane 1.00 curve: 1.06.52 curve_name: neopentane--neopentane curve_x: 1.00 shortname: 1.06.52_1.00_neopentane--neopentane geometry: NCIA_D442x10:1.06.52_100 reference_value: -1.759 group: HBCNO tags: "C-C,C1n-C1n,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.52 neopentane--neopentane 1.05 curve: 1.06.52 curve_name: neopentane--neopentane curve_x: 1.05 shortname: 1.06.52_1.05_neopentane--neopentane geometry: NCIA_D442x10:1.06.52_105 reference_value: -1.763 group: HBCNO tags: "C-C,C1n-C1n,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.52 neopentane--neopentane 1.10 curve: 1.06.52 curve_name: neopentane--neopentane curve_x: 1.10 shortname: 1.06.52_1.10_neopentane--neopentane geometry: NCIA_D442x10:1.06.52_110 reference_value: -1.694 group: HBCNO tags: "C-C,C1n-C1n,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.52 neopentane--neopentane 1.25 curve: 1.06.52 curve_name: neopentane--neopentane curve_x: 1.25 shortname: 1.06.52_1.25_neopentane--neopentane geometry: NCIA_D442x10:1.06.52_125 reference_value: -1.308 group: HBCNO tags: "C-C,C1n-C1n,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.52 neopentane--neopentane 1.50 curve: 1.06.52 curve_name: neopentane--neopentane curve_x: 1.50 shortname: 1.06.52_1.50_neopentane--neopentane geometry: NCIA_D442x10:1.06.52_150 reference_value: -0.710 group: HBCNO tags: "C-C,C1n-C1n,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.52 neopentane--neopentane 2.00 curve: 1.06.52 curve_name: neopentane--neopentane curve_x: 2.00 shortname: 1.06.52_2.00_neopentane--neopentane geometry: NCIA_D442x10:1.06.52_200 reference_value: -0.204 group: HBCNO tags: "C-C,C1n-C1n,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.55 benzene--neopentane 0.80 curve: 1.06.55 curve_name: benzene--neopentane curve_x: 0.80 shortname: 1.06.55_0.80_benzene--neopentane geometry: NCIA_D442x10:1.06.55_080 reference_value: 1.692 group: HBCNO tags: "C-C,C0-C1n,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.55 benzene--neopentane 0.85 curve: 1.06.55 curve_name: benzene--neopentane curve_x: 0.85 shortname: 1.06.55_0.85_benzene--neopentane geometry: NCIA_D442x10:1.06.55_085 reference_value: -0.790 group: HBCNO tags: "C-C,C0-C1n,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.55 benzene--neopentane 0.90 curve: 1.06.55 curve_name: benzene--neopentane curve_x: 0.90 shortname: 1.06.55_0.90_benzene--neopentane geometry: NCIA_D442x10:1.06.55_090 reference_value: -2.102 group: HBCNO tags: "C-C,C0-C1n,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.55 benzene--neopentane 0.95 curve: 1.06.55 curve_name: benzene--neopentane curve_x: 0.95 shortname: 1.06.55_0.95_benzene--neopentane geometry: NCIA_D442x10:1.06.55_095 reference_value: -2.691 group: HBCNO tags: "C-C,C0-C1n,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.55 benzene--neopentane 1.00 curve: 1.06.55 curve_name: benzene--neopentane curve_x: 1.00 shortname: 1.06.55_1.00_benzene--neopentane geometry: NCIA_D442x10:1.06.55_100 reference_value: -2.851 group: HBCNO tags: "C-C,C0-C1n,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.55 benzene--neopentane 1.05 curve: 1.06.55 curve_name: benzene--neopentane curve_x: 1.05 shortname: 1.06.55_1.05_benzene--neopentane geometry: NCIA_D442x10:1.06.55_105 reference_value: -2.767 group: HBCNO tags: "C-C,C0-C1n,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.55 benzene--neopentane 1.10 curve: 1.06.55 curve_name: benzene--neopentane curve_x: 1.10 shortname: 1.06.55_1.10_benzene--neopentane geometry: NCIA_D442x10:1.06.55_110 reference_value: -2.557 group: HBCNO tags: "C-C,C0-C1n,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.55 benzene--neopentane 1.25 curve: 1.06.55 curve_name: benzene--neopentane curve_x: 1.25 shortname: 1.06.55_1.25_benzene--neopentane geometry: NCIA_D442x10:1.06.55_125 reference_value: -1.755 group: HBCNO tags: "C-C,C0-C1n,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.55 benzene--neopentane 1.50 curve: 1.06.55 curve_name: benzene--neopentane curve_x: 1.50 shortname: 1.06.55_1.50_benzene--neopentane geometry: NCIA_D442x10:1.06.55_150 reference_value: -0.816 group: HBCNO tags: "C-C,C0-C1n,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.55 benzene--neopentane 2.00 curve: 1.06.55 curve_name: benzene--neopentane curve_x: 2.00 shortname: 1.06.55_2.00_benzene--neopentane geometry: NCIA_D442x10:1.06.55_200 reference_value: -0.198 group: HBCNO tags: "C-C,C0-C1n,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.56 cyclopentane--neopentane 0.80 curve: 1.06.56 curve_name: cyclopentane--neopentane curve_x: 0.80 shortname: 1.06.56_0.80_cyclopentane--neopentane geometry: NCIA_D442x10:1.06.56_080 reference_value: -0.306 group: HBCNO tags: "C-C,C1c-C1n,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.56 cyclopentane--neopentane 0.85 curve: 1.06.56 curve_name: cyclopentane--neopentane curve_x: 0.85 shortname: 1.06.56_0.85_cyclopentane--neopentane geometry: NCIA_D442x10:1.06.56_085 reference_value: -1.436 group: HBCNO tags: "C-C,C1c-C1n,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.56 cyclopentane--neopentane 0.90 curve: 1.06.56 curve_name: cyclopentane--neopentane curve_x: 0.90 shortname: 1.06.56_0.90_cyclopentane--neopentane geometry: NCIA_D442x10:1.06.56_090 reference_value: -2.080 group: HBCNO tags: "C-C,C1c-C1n,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.56 cyclopentane--neopentane 0.95 curve: 1.06.56 curve_name: cyclopentane--neopentane curve_x: 0.95 shortname: 1.06.56_0.95_cyclopentane--neopentane geometry: NCIA_D442x10:1.06.56_095 reference_value: -2.392 group: HBCNO tags: "C-C,C1c-C1n,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.56 cyclopentane--neopentane 1.00 curve: 1.06.56 curve_name: cyclopentane--neopentane curve_x: 1.00 shortname: 1.06.56_1.00_cyclopentane--neopentane geometry: NCIA_D442x10:1.06.56_100 reference_value: -2.486 group: HBCNO tags: "C-C,C1c-C1n,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.56 cyclopentane--neopentane 1.05 curve: 1.06.56 curve_name: cyclopentane--neopentane curve_x: 1.05 shortname: 1.06.56_1.05_cyclopentane--neopentane geometry: NCIA_D442x10:1.06.56_105 reference_value: -2.440 group: HBCNO tags: "C-C,C1c-C1n,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.56 cyclopentane--neopentane 1.10 curve: 1.06.56 curve_name: cyclopentane--neopentane curve_x: 1.10 shortname: 1.06.56_1.10_cyclopentane--neopentane geometry: NCIA_D442x10:1.06.56_110 reference_value: -2.311 group: HBCNO tags: "C-C,C1c-C1n,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.56 cyclopentane--neopentane 1.25 curve: 1.06.56 curve_name: cyclopentane--neopentane curve_x: 1.25 shortname: 1.06.56_1.25_cyclopentane--neopentane geometry: NCIA_D442x10:1.06.56_125 reference_value: -1.745 group: HBCNO tags: "C-C,C1c-C1n,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.56 cyclopentane--neopentane 1.50 curve: 1.06.56 curve_name: cyclopentane--neopentane curve_x: 1.50 shortname: 1.06.56_1.50_cyclopentane--neopentane geometry: NCIA_D442x10:1.06.56_150 reference_value: -0.936 group: HBCNO tags: "C-C,C1c-C1n,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.56 cyclopentane--neopentane 2.00 curve: 1.06.56 curve_name: cyclopentane--neopentane curve_x: 2.00 shortname: 1.06.56_2.00_cyclopentane--neopentane geometry: NCIA_D442x10:1.06.56_200 reference_value: -0.266 group: HBCNO tags: "C-C,C1c-C1n,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.57 neopentane--cyclopentadiene 0.80 curve: 1.06.57 curve_name: neopentane--cyclopentadiene curve_x: 0.80 shortname: 1.06.57_0.80_neopentane--cyclopentadiene geometry: NCIA_D442x10:1.06.57_080 reference_value: 0.643 group: HBCNO tags: "C-C,C1n-C2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.57 neopentane--cyclopentadiene 0.85 curve: 1.06.57 curve_name: neopentane--cyclopentadiene curve_x: 0.85 shortname: 1.06.57_0.85_neopentane--cyclopentadiene geometry: NCIA_D442x10:1.06.57_085 reference_value: -1.063 group: HBCNO tags: "C-C,C1n-C2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.57 neopentane--cyclopentadiene 0.90 curve: 1.06.57 curve_name: neopentane--cyclopentadiene curve_x: 0.90 shortname: 1.06.57_0.90_neopentane--cyclopentadiene geometry: NCIA_D442x10:1.06.57_090 reference_value: -1.977 group: HBCNO tags: "C-C,C1n-C2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.57 neopentane--cyclopentadiene 0.95 curve: 1.06.57 curve_name: neopentane--cyclopentadiene curve_x: 0.95 shortname: 1.06.57_0.95_neopentane--cyclopentadiene geometry: NCIA_D442x10:1.06.57_095 reference_value: -2.389 group: HBCNO tags: "C-C,C1n-C2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.57 neopentane--cyclopentadiene 1.00 curve: 1.06.57 curve_name: neopentane--cyclopentadiene curve_x: 1.00 shortname: 1.06.57_1.00_neopentane--cyclopentadiene geometry: NCIA_D442x10:1.06.57_100 reference_value: -2.494 group: HBCNO tags: "C-C,C1n-C2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.57 neopentane--cyclopentadiene 1.05 curve: 1.06.57 curve_name: neopentane--cyclopentadiene curve_x: 1.05 shortname: 1.06.57_1.05_neopentane--cyclopentadiene geometry: NCIA_D442x10:1.06.57_105 reference_value: -2.420 group: HBCNO tags: "C-C,C1n-C2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.57 neopentane--cyclopentadiene 1.10 curve: 1.06.57 curve_name: neopentane--cyclopentadiene curve_x: 1.10 shortname: 1.06.57_1.10_neopentane--cyclopentadiene geometry: NCIA_D442x10:1.06.57_110 reference_value: -2.251 group: HBCNO tags: "C-C,C1n-C2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.57 neopentane--cyclopentadiene 1.25 curve: 1.06.57 curve_name: neopentane--cyclopentadiene curve_x: 1.25 shortname: 1.06.57_1.25_neopentane--cyclopentadiene geometry: NCIA_D442x10:1.06.57_125 reference_value: -1.593 group: HBCNO tags: "C-C,C1n-C2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.57 neopentane--cyclopentadiene 1.50 curve: 1.06.57 curve_name: neopentane--cyclopentadiene curve_x: 1.50 shortname: 1.06.57_1.50_neopentane--cyclopentadiene geometry: NCIA_D442x10:1.06.57_150 reference_value: -0.778 group: HBCNO tags: "C-C,C1n-C2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.57 neopentane--cyclopentadiene 2.00 curve: 1.06.57 curve_name: neopentane--cyclopentadiene curve_x: 2.00 shortname: 1.06.57_2.00_neopentane--cyclopentadiene geometry: NCIA_D442x10:1.06.57_200 reference_value: -0.201 group: HBCNO tags: "C-C,C1n-C2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.58 neohexane--propyne 0.80 curve: 1.06.58 curve_name: neohexane--propyne curve_x: 0.80 shortname: 1.06.58_0.80_neohexane--propyne geometry: NCIA_D442x10:1.06.58_080 reference_value: 0.147 group: HBCNO tags: "C-C,C1n-C3,scaling=0.80,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.58 neohexane--propyne 0.85 curve: 1.06.58 curve_name: neohexane--propyne curve_x: 0.85 shortname: 1.06.58_0.85_neohexane--propyne geometry: NCIA_D442x10:1.06.58_085 reference_value: -1.294 group: HBCNO tags: "C-C,C1n-C3,scaling=0.85,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.58 neohexane--propyne 0.90 curve: 1.06.58 curve_name: neohexane--propyne curve_x: 0.90 shortname: 1.06.58_0.90_neohexane--propyne geometry: NCIA_D442x10:1.06.58_090 reference_value: -2.083 group: HBCNO tags: "C-C,C1n-C3,scaling=0.90,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.58 neohexane--propyne 0.95 curve: 1.06.58 curve_name: neohexane--propyne curve_x: 0.95 shortname: 1.06.58_0.95_neohexane--propyne geometry: NCIA_D442x10:1.06.58_095 reference_value: -2.447 group: HBCNO tags: "C-C,C1n-C3,scaling=0.95,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.58 neohexane--propyne 1.00 curve: 1.06.58 curve_name: neohexane--propyne curve_x: 1.00 shortname: 1.06.58_1.00_neohexane--propyne geometry: NCIA_D442x10:1.06.58_100 reference_value: -2.541 group: HBCNO tags: "C-C,C1n-C3,scaling=1.00,equilibrium,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.58 neohexane--propyne 1.05 curve: 1.06.58 curve_name: neohexane--propyne curve_x: 1.05 shortname: 1.06.58_1.05_neohexane--propyne geometry: NCIA_D442x10:1.06.58_105 reference_value: -2.472 group: HBCNO tags: "C-C,C1n-C3,scaling=1.05,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.58 neohexane--propyne 1.10 curve: 1.06.58 curve_name: neohexane--propyne curve_x: 1.10 shortname: 1.06.58_1.10_neohexane--propyne geometry: NCIA_D442x10:1.06.58_110 reference_value: -2.313 group: HBCNO tags: "C-C,C1n-C3,scaling=1.10,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.58 neohexane--propyne 1.25 curve: 1.06.58 curve_name: neohexane--propyne curve_x: 1.25 shortname: 1.06.58_1.25_neohexane--propyne geometry: NCIA_D442x10:1.06.58_125 reference_value: -1.672 group: HBCNO tags: "C-C,C1n-C3,scaling=1.25,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.58 neohexane--propyne 1.50 curve: 1.06.58 curve_name: neohexane--propyne curve_x: 1.50 shortname: 1.06.58_1.50_neohexane--propyne geometry: NCIA_D442x10:1.06.58_150 reference_value: -0.840 group: HBCNO tags: "C-C,C1n-C3,scaling=1.50,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.58 neohexane--propyne 2.00 curve: 1.06.58 curve_name: neohexane--propyne curve_x: 2.00 shortname: 1.06.58_2.00_neohexane--propyne geometry: NCIA_D442x10:1.06.58_200 reference_value: -0.222 group: HBCNO tags: "C-C,C1n-C3,scaling=2.00,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.63 butadinene--butadyine 0.80 curve: 1.06.63 curve_name: butadinene--butadyine curve_x: 0.80 shortname: 1.06.63_0.80_butadinene--butadyine geometry: NCIA_D442x10:1.06.63_080 reference_value: 1.052 group: HBCNO tags: "C-C,C2-C3,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.63 butadinene--butadyine 0.85 curve: 1.06.63 curve_name: butadinene--butadyine curve_x: 0.85 shortname: 1.06.63_0.85_butadinene--butadyine geometry: NCIA_D442x10:1.06.63_085 reference_value: -0.548 group: HBCNO tags: "C-C,C2-C3,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.63 butadinene--butadyine 0.90 curve: 1.06.63 curve_name: butadinene--butadyine curve_x: 0.90 shortname: 1.06.63_0.90_butadinene--butadyine geometry: NCIA_D442x10:1.06.63_090 reference_value: -1.406 group: HBCNO tags: "C-C,C2-C3,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.63 butadinene--butadyine 0.95 curve: 1.06.63 curve_name: butadinene--butadyine curve_x: 0.95 shortname: 1.06.63_0.95_butadinene--butadyine geometry: NCIA_D442x10:1.06.63_095 reference_value: -1.801 group: HBCNO tags: "C-C,C2-C3,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.63 butadinene--butadyine 1.00 curve: 1.06.63 curve_name: butadinene--butadyine curve_x: 1.00 shortname: 1.06.63_1.00_butadinene--butadyine geometry: NCIA_D442x10:1.06.63_100 reference_value: -1.915 group: HBCNO tags: "C-C,C2-C3,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.63 butadinene--butadyine 1.05 curve: 1.06.63 curve_name: butadinene--butadyine curve_x: 1.05 shortname: 1.06.63_1.05_butadinene--butadyine geometry: NCIA_D442x10:1.06.63_105 reference_value: -1.868 group: HBCNO tags: "C-C,C2-C3,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.63 butadinene--butadyine 1.10 curve: 1.06.63 curve_name: butadinene--butadyine curve_x: 1.10 shortname: 1.06.63_1.10_butadinene--butadyine geometry: NCIA_D442x10:1.06.63_110 reference_value: -1.738 group: HBCNO tags: "C-C,C2-C3,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.63 butadinene--butadyine 1.25 curve: 1.06.63 curve_name: butadinene--butadyine curve_x: 1.25 shortname: 1.06.63_1.25_butadinene--butadyine geometry: NCIA_D442x10:1.06.63_125 reference_value: -1.220 group: HBCNO tags: "C-C,C2-C3,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.63 butadinene--butadyine 1.50 curve: 1.06.63 curve_name: butadinene--butadyine curve_x: 1.50 shortname: 1.06.63_1.50_butadinene--butadyine geometry: NCIA_D442x10:1.06.63_150 reference_value: -0.596 group: HBCNO tags: "C-C,C2-C3,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.63 butadinene--butadyine 2.00 curve: 1.06.63 curve_name: butadinene--butadyine curve_x: 2.00 shortname: 1.06.63_2.00_butadinene--butadyine geometry: NCIA_D442x10:1.06.63_200 reference_value: -0.165 group: HBCNO tags: "C-C,C2-C3,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.64 butadyine--butadyine 0.80 curve: 1.06.64 curve_name: butadyine--butadyine curve_x: 0.80 shortname: 1.06.64_0.80_butadyine--butadyine geometry: NCIA_D442x10:1.06.64_080 reference_value: 0.509 group: HBCNO tags: "C-C,C3-C3,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.64 butadyine--butadyine 0.85 curve: 1.06.64 curve_name: butadyine--butadyine curve_x: 0.85 shortname: 1.06.64_0.85_butadyine--butadyine geometry: NCIA_D442x10:1.06.64_085 reference_value: -0.715 group: HBCNO tags: "C-C,C3-C3,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.64 butadyine--butadyine 0.90 curve: 1.06.64 curve_name: butadyine--butadyine curve_x: 0.90 shortname: 1.06.64_0.90_butadyine--butadyine geometry: NCIA_D442x10:1.06.64_090 reference_value: -1.370 group: HBCNO tags: "C-C,C3-C3,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.64 butadyine--butadyine 0.95 curve: 1.06.64 curve_name: butadyine--butadyine curve_x: 0.95 shortname: 1.06.64_0.95_butadyine--butadyine geometry: NCIA_D442x10:1.06.64_095 reference_value: -1.670 group: HBCNO tags: "C-C,C3-C3,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.64 butadyine--butadyine 1.00 curve: 1.06.64 curve_name: butadyine--butadyine curve_x: 1.00 shortname: 1.06.64_1.00_butadyine--butadyine geometry: NCIA_D442x10:1.06.64_100 reference_value: -1.754 group: HBCNO tags: "C-C,C3-C3,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.64 butadyine--butadyine 1.05 curve: 1.06.64 curve_name: butadyine--butadyine curve_x: 1.05 shortname: 1.06.64_1.05_butadyine--butadyine geometry: NCIA_D442x10:1.06.64_105 reference_value: -1.714 group: HBCNO tags: "C-C,C3-C3,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.64 butadyine--butadyine 1.10 curve: 1.06.64 curve_name: butadyine--butadyine curve_x: 1.10 shortname: 1.06.64_1.10_butadyine--butadyine geometry: NCIA_D442x10:1.06.64_110 reference_value: -1.608 group: HBCNO tags: "C-C,C3-C3,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.64 butadyine--butadyine 1.25 curve: 1.06.64 curve_name: butadyine--butadyine curve_x: 1.25 shortname: 1.06.64_1.25_butadyine--butadyine geometry: NCIA_D442x10:1.06.64_125 reference_value: -1.184 group: HBCNO tags: "C-C,C3-C3,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.64 butadyine--butadyine 1.50 curve: 1.06.64 curve_name: butadyine--butadyine curve_x: 1.50 shortname: 1.06.64_1.50_butadyine--butadyine geometry: NCIA_D442x10:1.06.64_150 reference_value: -0.645 group: HBCNO tags: "C-C,C3-C3,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.64 butadyine--butadyine 2.00 curve: 1.06.64 curve_name: butadyine--butadyine curve_x: 2.00 shortname: 1.06.64_2.00_butadyine--butadyine geometry: NCIA_D442x10:1.06.64_200 reference_value: -0.223 group: HBCNO tags: "C-C,C3-C3,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.04 isopentane--135triazine 0.80 curve: 1.07.04 curve_name: isopentane--135triazine curve_x: 0.80 shortname: 1.07.04_0.80_isopentane--135triazine geometry: NCIA_D442x10:1.07.04_080 reference_value: 1.757 group: HBCNO tags: "C-N,C1-N0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.04 isopentane--135triazine 0.85 curve: 1.07.04 curve_name: isopentane--135triazine curve_x: 0.85 shortname: 1.07.04_0.85_isopentane--135triazine geometry: NCIA_D442x10:1.07.04_085 reference_value: -0.819 group: HBCNO tags: "C-N,C1-N0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.04 isopentane--135triazine 0.90 curve: 1.07.04 curve_name: isopentane--135triazine curve_x: 0.90 shortname: 1.07.04_0.90_isopentane--135triazine geometry: NCIA_D442x10:1.07.04_090 reference_value: -2.133 group: HBCNO tags: "C-N,C1-N0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.04 isopentane--135triazine 0.95 curve: 1.07.04 curve_name: isopentane--135triazine curve_x: 0.95 shortname: 1.07.04_0.95_isopentane--135triazine geometry: NCIA_D442x10:1.07.04_095 reference_value: -2.685 group: HBCNO tags: "C-N,C1-N0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.04 isopentane--135triazine 1.00 curve: 1.07.04 curve_name: isopentane--135triazine curve_x: 1.00 shortname: 1.07.04_1.00_isopentane--135triazine geometry: NCIA_D442x10:1.07.04_100 reference_value: -2.798 group: HBCNO tags: "C-N,C1-N0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.04 isopentane--135triazine 1.05 curve: 1.07.04 curve_name: isopentane--135triazine curve_x: 1.05 shortname: 1.07.04_1.05_isopentane--135triazine geometry: NCIA_D442x10:1.07.04_105 reference_value: -2.674 group: HBCNO tags: "C-N,C1-N0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.04 isopentane--135triazine 1.10 curve: 1.07.04 curve_name: isopentane--135triazine curve_x: 1.10 shortname: 1.07.04_1.10_isopentane--135triazine geometry: NCIA_D442x10:1.07.04_110 reference_value: -2.436 group: HBCNO tags: "C-N,C1-N0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.04 isopentane--135triazine 1.25 curve: 1.07.04 curve_name: isopentane--135triazine curve_x: 1.25 shortname: 1.07.04_1.25_isopentane--135triazine geometry: NCIA_D442x10:1.07.04_125 reference_value: -1.607 group: HBCNO tags: "C-N,C1-N0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.04 isopentane--135triazine 1.50 curve: 1.07.04 curve_name: isopentane--135triazine curve_x: 1.50 shortname: 1.07.04_1.50_isopentane--135triazine geometry: NCIA_D442x10:1.07.04_150 reference_value: -0.712 group: HBCNO tags: "C-N,C1-N0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.04 isopentane--135triazine 2.00 curve: 1.07.04 curve_name: isopentane--135triazine curve_x: 2.00 shortname: 1.07.04_2.00_isopentane--135triazine geometry: NCIA_D442x10:1.07.04_200 reference_value: -0.165 group: HBCNO tags: "C-N,C1-N0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.06 propene--135triazine 0.80 curve: 1.07.06 curve_name: propene--135triazine curve_x: 0.80 shortname: 1.07.06_0.80_propene--135triazine geometry: NCIA_D442x10:1.07.06_080 reference_value: 1.004 group: HBCNO tags: "C-N,C2-N0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.06 propene--135triazine 0.85 curve: 1.07.06 curve_name: propene--135triazine curve_x: 0.85 shortname: 1.07.06_0.85_propene--135triazine geometry: NCIA_D442x10:1.07.06_085 reference_value: -0.903 group: HBCNO tags: "C-N,C2-N0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.06 propene--135triazine 0.90 curve: 1.07.06 curve_name: propene--135triazine curve_x: 0.90 shortname: 1.07.06_0.90_propene--135triazine geometry: NCIA_D442x10:1.07.06_090 reference_value: -1.924 group: HBCNO tags: "C-N,C2-N0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.06 propene--135triazine 0.95 curve: 1.07.06 curve_name: propene--135triazine curve_x: 0.95 shortname: 1.07.06_0.95_propene--135triazine geometry: NCIA_D442x10:1.07.06_095 reference_value: -2.388 group: HBCNO tags: "C-N,C2-N0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.06 propene--135triazine 1.00 curve: 1.07.06 curve_name: propene--135triazine curve_x: 1.00 shortname: 1.07.06_1.00_propene--135triazine geometry: NCIA_D442x10:1.07.06_100 reference_value: -2.512 group: HBCNO tags: "C-N,C2-N0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.06 propene--135triazine 1.05 curve: 1.07.06 curve_name: propene--135triazine curve_x: 1.05 shortname: 1.07.06_1.05_propene--135triazine geometry: NCIA_D442x10:1.07.06_105 reference_value: -2.442 group: HBCNO tags: "C-N,C2-N0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.06 propene--135triazine 1.10 curve: 1.07.06 curve_name: propene--135triazine curve_x: 1.10 shortname: 1.07.06_1.10_propene--135triazine geometry: NCIA_D442x10:1.07.06_110 reference_value: -2.270 group: HBCNO tags: "C-N,C2-N0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.06 propene--135triazine 1.25 curve: 1.07.06 curve_name: propene--135triazine curve_x: 1.25 shortname: 1.07.06_1.25_propene--135triazine geometry: NCIA_D442x10:1.07.06_125 reference_value: -1.595 group: HBCNO tags: "C-N,C2-N0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.06 propene--135triazine 1.50 curve: 1.07.06 curve_name: propene--135triazine curve_x: 1.50 shortname: 1.07.06_1.50_propene--135triazine geometry: NCIA_D442x10:1.07.06_150 reference_value: -0.777 group: HBCNO tags: "C-N,C2-N0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.06 propene--135triazine 2.00 curve: 1.07.06 curve_name: propene--135triazine curve_x: 2.00 shortname: 1.07.06_2.00_propene--135triazine geometry: NCIA_D442x10:1.07.06_200 reference_value: -0.206 group: HBCNO tags: "C-N,C2-N0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.13 naphthalene--ammonia 0.80 curve: 1.07.13 curve_name: naphthalene--ammonia curve_x: 0.80 shortname: 1.07.13_0.80_naphthalene--ammonia geometry: NCIA_D442x10:1.07.13_080 reference_value: 0.992 group: HBCNO tags: "C-N,C0-N1,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.13 naphthalene--ammonia 0.85 curve: 1.07.13 curve_name: naphthalene--ammonia curve_x: 0.85 shortname: 1.07.13_0.85_naphthalene--ammonia geometry: NCIA_D442x10:1.07.13_085 reference_value: -1.184 group: HBCNO tags: "C-N,C0-N1,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.13 naphthalene--ammonia 0.90 curve: 1.07.13 curve_name: naphthalene--ammonia curve_x: 0.90 shortname: 1.07.13_0.90_naphthalene--ammonia geometry: NCIA_D442x10:1.07.13_090 reference_value: -2.317 group: HBCNO tags: "C-N,C0-N1,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.13 naphthalene--ammonia 0.95 curve: 1.07.13 curve_name: naphthalene--ammonia curve_x: 0.95 shortname: 1.07.13_0.95_naphthalene--ammonia geometry: NCIA_D442x10:1.07.13_095 reference_value: -2.804 group: HBCNO tags: "C-N,C0-N1,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.13 naphthalene--ammonia 1.00 curve: 1.07.13 curve_name: naphthalene--ammonia curve_x: 1.00 shortname: 1.07.13_1.00_naphthalene--ammonia geometry: NCIA_D442x10:1.07.13_100 reference_value: -2.909 group: HBCNO tags: "C-N,C0-N1,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.13 naphthalene--ammonia 1.05 curve: 1.07.13 curve_name: naphthalene--ammonia curve_x: 1.05 shortname: 1.07.13_1.05_naphthalene--ammonia geometry: NCIA_D442x10:1.07.13_105 reference_value: -2.802 group: HBCNO tags: "C-N,C0-N1,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.13 naphthalene--ammonia 1.10 curve: 1.07.13 curve_name: naphthalene--ammonia curve_x: 1.10 shortname: 1.07.13_1.10_naphthalene--ammonia geometry: NCIA_D442x10:1.07.13_110 reference_value: -2.589 group: HBCNO tags: "C-N,C0-N1,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.13 naphthalene--ammonia 1.25 curve: 1.07.13 curve_name: naphthalene--ammonia curve_x: 1.25 shortname: 1.07.13_1.25_naphthalene--ammonia geometry: NCIA_D442x10:1.07.13_125 reference_value: -1.818 group: HBCNO tags: "C-N,C0-N1,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.13 naphthalene--ammonia 1.50 curve: 1.07.13 curve_name: naphthalene--ammonia curve_x: 1.50 shortname: 1.07.13_1.50_naphthalene--ammonia geometry: NCIA_D442x10:1.07.13_150 reference_value: -0.928 group: HBCNO tags: "C-N,C0-N1,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.13 naphthalene--ammonia 2.00 curve: 1.07.13 curve_name: naphthalene--ammonia curve_x: 2.00 shortname: 1.07.13_2.00_naphthalene--ammonia geometry: NCIA_D442x10:1.07.13_200 reference_value: -0.295 group: HBCNO tags: "C-N,C0-N1,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.16 hexane--hydrazine 0.80 curve: 1.07.16 curve_name: hexane--hydrazine curve_x: 0.80 shortname: 1.07.16_0.80_hexane--hydrazine geometry: NCIA_D442x10:1.07.16_080 reference_value: 0.080 group: HBCNO tags: "C-N,C1-N1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.16 hexane--hydrazine 0.85 curve: 1.07.16 curve_name: hexane--hydrazine curve_x: 0.85 shortname: 1.07.16_0.85_hexane--hydrazine geometry: NCIA_D442x10:1.07.16_085 reference_value: -1.089 group: HBCNO tags: "C-N,C1-N1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.16 hexane--hydrazine 0.90 curve: 1.07.16 curve_name: hexane--hydrazine curve_x: 0.90 shortname: 1.07.16_0.90_hexane--hydrazine geometry: NCIA_D442x10:1.07.16_090 reference_value: -1.720 group: HBCNO tags: "C-N,C1-N1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.16 hexane--hydrazine 0.95 curve: 1.07.16 curve_name: hexane--hydrazine curve_x: 0.95 shortname: 1.07.16_0.95_hexane--hydrazine geometry: NCIA_D442x10:1.07.16_095 reference_value: -2.005 group: HBCNO tags: "C-N,C1-N1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.16 hexane--hydrazine 1.00 curve: 1.07.16 curve_name: hexane--hydrazine curve_x: 1.00 shortname: 1.07.16_1.00_hexane--hydrazine geometry: NCIA_D442x10:1.07.16_100 reference_value: -2.076 group: HBCNO tags: "C-N,C1-N1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.16 hexane--hydrazine 1.05 curve: 1.07.16 curve_name: hexane--hydrazine curve_x: 1.05 shortname: 1.07.16_1.05_hexane--hydrazine geometry: NCIA_D442x10:1.07.16_105 reference_value: -2.020 group: HBCNO tags: "C-N,C1-N1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.16 hexane--hydrazine 1.10 curve: 1.07.16 curve_name: hexane--hydrazine curve_x: 1.10 shortname: 1.07.16_1.10_hexane--hydrazine geometry: NCIA_D442x10:1.07.16_110 reference_value: -1.893 group: HBCNO tags: "C-N,C1-N1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.16 hexane--hydrazine 1.25 curve: 1.07.16 curve_name: hexane--hydrazine curve_x: 1.25 shortname: 1.07.16_1.25_hexane--hydrazine geometry: NCIA_D442x10:1.07.16_125 reference_value: -1.390 group: HBCNO tags: "C-N,C1-N1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.16 hexane--hydrazine 1.50 curve: 1.07.16 curve_name: hexane--hydrazine curve_x: 1.50 shortname: 1.07.16_1.50_hexane--hydrazine geometry: NCIA_D442x10:1.07.16_150 reference_value: -0.728 group: HBCNO tags: "C-N,C1-N1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.16 hexane--hydrazine 2.00 curve: 1.07.16 curve_name: hexane--hydrazine curve_x: 2.00 shortname: 1.07.16_2.00_hexane--hydrazine geometry: NCIA_D442x10:1.07.16_200 reference_value: -0.207 group: HBCNO tags: "C-N,C1-N1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.21 cyclohexane--ammonia 0.80 curve: 1.07.21 curve_name: cyclohexane--ammonia curve_x: 0.80 shortname: 1.07.21_0.80_cyclohexane--ammonia geometry: NCIA_D442x10:1.07.21_080 reference_value: 0.273 group: HBCNO tags: "C-N,C1c-N1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.21 cyclohexane--ammonia 0.85 curve: 1.07.21 curve_name: cyclohexane--ammonia curve_x: 0.85 shortname: 1.07.21_0.85_cyclohexane--ammonia geometry: NCIA_D442x10:1.07.21_085 reference_value: -0.598 group: HBCNO tags: "C-N,C1c-N1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.21 cyclohexane--ammonia 0.90 curve: 1.07.21 curve_name: cyclohexane--ammonia curve_x: 0.90 shortname: 1.07.21_0.90_cyclohexane--ammonia geometry: NCIA_D442x10:1.07.21_090 reference_value: -1.050 group: HBCNO tags: "C-N,C1c-N1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.21 cyclohexane--ammonia 0.95 curve: 1.07.21 curve_name: cyclohexane--ammonia curve_x: 0.95 shortname: 1.07.21_0.95_cyclohexane--ammonia geometry: NCIA_D442x10:1.07.21_095 reference_value: -1.242 group: HBCNO tags: "C-N,C1c-N1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.21 cyclohexane--ammonia 1.00 curve: 1.07.21 curve_name: cyclohexane--ammonia curve_x: 1.00 shortname: 1.07.21_1.00_cyclohexane--ammonia geometry: NCIA_D442x10:1.07.21_100 reference_value: -1.278 group: HBCNO tags: "C-N,C1c-N1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.21 cyclohexane--ammonia 1.05 curve: 1.07.21 curve_name: cyclohexane--ammonia curve_x: 1.05 shortname: 1.07.21_1.05_cyclohexane--ammonia geometry: NCIA_D442x10:1.07.21_105 reference_value: -1.226 group: HBCNO tags: "C-N,C1c-N1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.21 cyclohexane--ammonia 1.10 curve: 1.07.21 curve_name: cyclohexane--ammonia curve_x: 1.10 shortname: 1.07.21_1.10_cyclohexane--ammonia geometry: NCIA_D442x10:1.07.21_110 reference_value: -1.128 group: HBCNO tags: "C-N,C1c-N1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.21 cyclohexane--ammonia 1.25 curve: 1.07.21 curve_name: cyclohexane--ammonia curve_x: 1.25 shortname: 1.07.21_1.25_cyclohexane--ammonia geometry: NCIA_D442x10:1.07.21_125 reference_value: -0.777 group: HBCNO tags: "C-N,C1c-N1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.21 cyclohexane--ammonia 1.50 curve: 1.07.21 curve_name: cyclohexane--ammonia curve_x: 1.50 shortname: 1.07.21_1.50_cyclohexane--ammonia geometry: NCIA_D442x10:1.07.21_150 reference_value: -0.368 group: HBCNO tags: "C-N,C1c-N1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.21 cyclohexane--ammonia 2.00 curve: 1.07.21 curve_name: cyclohexane--ammonia curve_x: 2.00 shortname: 1.07.21_2.00_cyclohexane--ammonia geometry: NCIA_D442x10:1.07.21_200 reference_value: -0.092 group: HBCNO tags: "C-N,C1c-N1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.27 cyclohexane--124triazole 0.80 curve: 1.07.27 curve_name: cyclohexane--124triazole curve_x: 0.80 shortname: 1.07.27_0.80_cyclohexane--124triazole geometry: NCIA_D442x10:1.07.27_080 reference_value: 1.183 group: HBCNO tags: "C-N,C1c-N2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.27 cyclohexane--124triazole 0.85 curve: 1.07.27 curve_name: cyclohexane--124triazole curve_x: 0.85 shortname: 1.07.27_0.85_cyclohexane--124triazole geometry: NCIA_D442x10:1.07.27_085 reference_value: -0.897 group: HBCNO tags: "C-N,C1c-N2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.27 cyclohexane--124triazole 0.90 curve: 1.07.27 curve_name: cyclohexane--124triazole curve_x: 0.90 shortname: 1.07.27_0.90_cyclohexane--124triazole geometry: NCIA_D442x10:1.07.27_090 reference_value: -1.939 group: HBCNO tags: "C-N,C1c-N2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.27 cyclohexane--124triazole 0.95 curve: 1.07.27 curve_name: cyclohexane--124triazole curve_x: 0.95 shortname: 1.07.27_0.95_cyclohexane--124triazole geometry: NCIA_D442x10:1.07.27_095 reference_value: -2.360 group: HBCNO tags: "C-N,C1c-N2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.27 cyclohexane--124triazole 1.00 curve: 1.07.27 curve_name: cyclohexane--124triazole curve_x: 1.00 shortname: 1.07.27_1.00_cyclohexane--124triazole geometry: NCIA_D442x10:1.07.27_100 reference_value: -2.427 group: HBCNO tags: "C-N,C1c-N2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.27 cyclohexane--124triazole 1.05 curve: 1.07.27 curve_name: cyclohexane--124triazole curve_x: 1.05 shortname: 1.07.27_1.05_cyclohexane--124triazole geometry: NCIA_D442x10:1.07.27_105 reference_value: -2.305 group: HBCNO tags: "C-N,C1c-N2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.27 cyclohexane--124triazole 1.10 curve: 1.07.27 curve_name: cyclohexane--124triazole curve_x: 1.10 shortname: 1.07.27_1.10_cyclohexane--124triazole geometry: NCIA_D442x10:1.07.27_110 reference_value: -2.092 group: HBCNO tags: "C-N,C1c-N2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.27 cyclohexane--124triazole 1.25 curve: 1.07.27 curve_name: cyclohexane--124triazole curve_x: 1.25 shortname: 1.07.27_1.25_cyclohexane--124triazole geometry: NCIA_D442x10:1.07.27_125 reference_value: -1.377 group: HBCNO tags: "C-N,C1c-N2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.27 cyclohexane--124triazole 1.50 curve: 1.07.27 curve_name: cyclohexane--124triazole curve_x: 1.50 shortname: 1.07.27_1.50_cyclohexane--124triazole geometry: NCIA_D442x10:1.07.27_150 reference_value: -0.614 group: HBCNO tags: "C-N,C1c-N2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.27 cyclohexane--124triazole 2.00 curve: 1.07.27 curve_name: cyclohexane--124triazole curve_x: 2.00 shortname: 1.07.27_2.00_cyclohexane--124triazole geometry: NCIA_D442x10:1.07.27_200 reference_value: -0.144 group: HBCNO tags: "C-N,C1c-N2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.32 neohexane--diazene 0.80 curve: 1.07.32 curve_name: neohexane--diazene curve_x: 0.80 shortname: 1.07.32_0.80_neohexane--diazene geometry: NCIA_D442x10:1.07.32_080 reference_value: -0.574 group: HBCNO tags: "C-N,C1n-N2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.32 neohexane--diazene 0.85 curve: 1.07.32 curve_name: neohexane--diazene curve_x: 0.85 shortname: 1.07.32_0.85_neohexane--diazene geometry: NCIA_D442x10:1.07.32_085 reference_value: -1.456 group: HBCNO tags: "C-N,C1n-N2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.32 neohexane--diazene 0.90 curve: 1.07.32 curve_name: neohexane--diazene curve_x: 0.90 shortname: 1.07.32_0.90_neohexane--diazene geometry: NCIA_D442x10:1.07.32_090 reference_value: -1.948 group: HBCNO tags: "C-N,C1n-N2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.32 neohexane--diazene 0.95 curve: 1.07.32 curve_name: neohexane--diazene curve_x: 0.95 shortname: 1.07.32_0.95_neohexane--diazene geometry: NCIA_D442x10:1.07.32_095 reference_value: -2.173 group: HBCNO tags: "C-N,C1n-N2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.32 neohexane--diazene 1.00 curve: 1.07.32 curve_name: neohexane--diazene curve_x: 1.00 shortname: 1.07.32_1.00_neohexane--diazene geometry: NCIA_D442x10:1.07.32_100 reference_value: -2.221 group: HBCNO tags: "C-N,C1n-N2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.32 neohexane--diazene 1.05 curve: 1.07.32 curve_name: neohexane--diazene curve_x: 1.05 shortname: 1.07.32_1.05_neohexane--diazene geometry: NCIA_D442x10:1.07.32_105 reference_value: -2.157 group: HBCNO tags: "C-N,C1n-N2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.32 neohexane--diazene 1.10 curve: 1.07.32 curve_name: neohexane--diazene curve_x: 1.10 shortname: 1.07.32_1.10_neohexane--diazene geometry: NCIA_D442x10:1.07.32_110 reference_value: -2.029 group: HBCNO tags: "C-N,C1n-N2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.32 neohexane--diazene 1.25 curve: 1.07.32 curve_name: neohexane--diazene curve_x: 1.25 shortname: 1.07.32_1.25_neohexane--diazene geometry: NCIA_D442x10:1.07.32_125 reference_value: -1.506 group: HBCNO tags: "C-N,C1n-N2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.32 neohexane--diazene 1.50 curve: 1.07.32 curve_name: neohexane--diazene curve_x: 1.50 shortname: 1.07.32_1.50_neohexane--diazene geometry: NCIA_D442x10:1.07.32_150 reference_value: -0.787 group: HBCNO tags: "C-N,C1n-N2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.32 neohexane--diazene 2.00 curve: 1.07.32 curve_name: neohexane--diazene curve_x: 2.00 shortname: 1.07.32_2.00_neohexane--diazene geometry: NCIA_D442x10:1.07.32_200 reference_value: -0.209 group: HBCNO tags: "C-N,C1n-N2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.38 propane--hydrogenazide 0.80 curve: 1.07.38 curve_name: propane--hydrogenazide curve_x: 0.80 shortname: 1.07.38_0.80_propane--hydrogenazide geometry: NCIA_D442x10:1.07.38_080 reference_value: -0.425 group: HBCNO tags: "C-N,C1-N2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.38 propane--hydrogenazide 0.85 curve: 1.07.38 curve_name: propane--hydrogenazide curve_x: 0.85 shortname: 1.07.38_0.85_propane--hydrogenazide geometry: NCIA_D442x10:1.07.38_085 reference_value: -1.212 group: HBCNO tags: "C-N,C1-N2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.38 propane--hydrogenazide 0.90 curve: 1.07.38 curve_name: propane--hydrogenazide curve_x: 0.90 shortname: 1.07.38_0.90_propane--hydrogenazide geometry: NCIA_D442x10:1.07.38_090 reference_value: -1.644 group: HBCNO tags: "C-N,C1-N2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.38 propane--hydrogenazide 0.95 curve: 1.07.38 curve_name: propane--hydrogenazide curve_x: 0.95 shortname: 1.07.38_0.95_propane--hydrogenazide geometry: NCIA_D442x10:1.07.38_095 reference_value: -1.840 group: HBCNO tags: "C-N,C1-N2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.38 propane--hydrogenazide 1.00 curve: 1.07.38 curve_name: propane--hydrogenazide curve_x: 1.00 shortname: 1.07.38_1.00_propane--hydrogenazide geometry: NCIA_D442x10:1.07.38_100 reference_value: -1.884 group: HBCNO tags: "C-N,C1-N2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.38 propane--hydrogenazide 1.05 curve: 1.07.38 curve_name: propane--hydrogenazide curve_x: 1.05 shortname: 1.07.38_1.05_propane--hydrogenazide geometry: NCIA_D442x10:1.07.38_105 reference_value: -1.832 group: HBCNO tags: "C-N,C1-N2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.38 propane--hydrogenazide 1.10 curve: 1.07.38 curve_name: propane--hydrogenazide curve_x: 1.10 shortname: 1.07.38_1.10_propane--hydrogenazide geometry: NCIA_D442x10:1.07.38_110 reference_value: -1.725 group: HBCNO tags: "C-N,C1-N2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.38 propane--hydrogenazide 1.25 curve: 1.07.38 curve_name: propane--hydrogenazide curve_x: 1.25 shortname: 1.07.38_1.25_propane--hydrogenazide geometry: NCIA_D442x10:1.07.38_125 reference_value: -1.289 group: HBCNO tags: "C-N,C1-N2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.38 propane--hydrogenazide 1.50 curve: 1.07.38 curve_name: propane--hydrogenazide curve_x: 1.50 shortname: 1.07.38_1.50_propane--hydrogenazide geometry: NCIA_D442x10:1.07.38_150 reference_value: -0.682 group: HBCNO tags: "C-N,C1-N2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.38 propane--hydrogenazide 2.00 curve: 1.07.38 curve_name: propane--hydrogenazide curve_x: 2.00 shortname: 1.07.38_2.00_propane--hydrogenazide geometry: NCIA_D442x10:1.07.38_200 reference_value: -0.179 group: HBCNO tags: "C-N,C1-N2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.45 benzene--nitrogen 0.80 curve: 1.07.45 curve_name: benzene--nitrogen curve_x: 0.80 shortname: 1.07.45_0.80_benzene--nitrogen geometry: NCIA_D442x10:1.07.45_080 reference_value: 4.238 group: HBCNO tags: "C-N,C0-N3,scaling=0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.45 benzene--nitrogen 0.85 curve: 1.07.45 curve_name: benzene--nitrogen curve_x: 0.85 shortname: 1.07.45_0.85_benzene--nitrogen geometry: NCIA_D442x10:1.07.45_085 reference_value: 0.996 group: HBCNO tags: "C-N,C0-N3,scaling=0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.45 benzene--nitrogen 0.90 curve: 1.07.45 curve_name: benzene--nitrogen curve_x: 0.90 shortname: 1.07.45_0.90_benzene--nitrogen geometry: NCIA_D442x10:1.07.45_090 reference_value: -0.615 group: HBCNO tags: "C-N,C0-N3,scaling=0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.45 benzene--nitrogen 0.95 curve: 1.07.45 curve_name: benzene--nitrogen curve_x: 0.95 shortname: 1.07.45_0.95_benzene--nitrogen geometry: NCIA_D442x10:1.07.45_095 reference_value: -1.312 group: HBCNO tags: "C-N,C0-N3,scaling=0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.45 benzene--nitrogen 1.00 curve: 1.07.45 curve_name: benzene--nitrogen curve_x: 1.00 shortname: 1.07.45_1.00_benzene--nitrogen geometry: NCIA_D442x10:1.07.45_100 reference_value: -1.518 group: HBCNO tags: "C-N,C0-N3,scaling=1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.45 benzene--nitrogen 1.05 curve: 1.07.45 curve_name: benzene--nitrogen curve_x: 1.05 shortname: 1.07.45_1.05_benzene--nitrogen geometry: NCIA_D442x10:1.07.45_105 reference_value: -1.479 group: HBCNO tags: "C-N,C0-N3,scaling=1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.45 benzene--nitrogen 1.10 curve: 1.07.45 curve_name: benzene--nitrogen curve_x: 1.10 shortname: 1.07.45_1.10_benzene--nitrogen geometry: NCIA_D442x10:1.07.45_110 reference_value: -1.332 group: HBCNO tags: "C-N,C0-N3,scaling=1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.45 benzene--nitrogen 1.25 curve: 1.07.45 curve_name: benzene--nitrogen curve_x: 1.25 shortname: 1.07.45_1.25_benzene--nitrogen geometry: NCIA_D442x10:1.07.45_125 reference_value: -0.806 group: HBCNO tags: "C-N,C0-N3,scaling=1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.45 benzene--nitrogen 1.50 curve: 1.07.45 curve_name: benzene--nitrogen curve_x: 1.50 shortname: 1.07.45_1.50_benzene--nitrogen geometry: NCIA_D442x10:1.07.45_150 reference_value: -0.311 group: HBCNO tags: "C-N,C0-N3,scaling=1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.45 benzene--nitrogen 2.00 curve: 1.07.45 curve_name: benzene--nitrogen curve_x: 2.00 shortname: 1.07.45_2.00_benzene--nitrogen geometry: NCIA_D442x10:1.07.45_200 reference_value: -0.063 group: HBCNO tags: "C-N,C0-N3,scaling=2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.49 hexane--diazomethane 0.80 curve: 1.07.49 curve_name: hexane--diazomethane curve_x: 0.80 shortname: 1.07.49_0.80_hexane--diazomethane geometry: NCIA_D442x10:1.07.49_080 reference_value: -0.515 group: HBCNO tags: "C-N,C1-N3,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.49 hexane--diazomethane 0.85 curve: 1.07.49 curve_name: hexane--diazomethane curve_x: 0.85 shortname: 1.07.49_0.85_hexane--diazomethane geometry: NCIA_D442x10:1.07.49_085 reference_value: -1.821 group: HBCNO tags: "C-N,C1-N3,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.49 hexane--diazomethane 0.90 curve: 1.07.49 curve_name: hexane--diazomethane curve_x: 0.90 shortname: 1.07.49_0.90_hexane--diazomethane geometry: NCIA_D442x10:1.07.49_090 reference_value: -2.504 group: HBCNO tags: "C-N,C1-N3,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.49 hexane--diazomethane 0.95 curve: 1.07.49 curve_name: hexane--diazomethane curve_x: 0.95 shortname: 1.07.49_0.95_hexane--diazomethane geometry: NCIA_D442x10:1.07.49_095 reference_value: -2.783 group: HBCNO tags: "C-N,C1-N3,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.49 hexane--diazomethane 1.00 curve: 1.07.49 curve_name: hexane--diazomethane curve_x: 1.00 shortname: 1.07.49_1.00_hexane--diazomethane geometry: NCIA_D442x10:1.07.49_100 reference_value: -2.811 group: HBCNO tags: "C-N,C1-N3,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.49 hexane--diazomethane 1.05 curve: 1.07.49 curve_name: hexane--diazomethane curve_x: 1.05 shortname: 1.07.49_1.05_hexane--diazomethane geometry: NCIA_D442x10:1.07.49_105 reference_value: -2.691 group: HBCNO tags: "C-N,C1-N3,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.49 hexane--diazomethane 1.10 curve: 1.07.49 curve_name: hexane--diazomethane curve_x: 1.10 shortname: 1.07.49_1.10_hexane--diazomethane geometry: NCIA_D442x10:1.07.49_110 reference_value: -2.490 group: HBCNO tags: "C-N,C1-N3,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.49 hexane--diazomethane 1.25 curve: 1.07.49 curve_name: hexane--diazomethane curve_x: 1.25 shortname: 1.07.49_1.25_hexane--diazomethane geometry: NCIA_D442x10:1.07.49_125 reference_value: -1.776 group: HBCNO tags: "C-N,C1-N3,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.49 hexane--diazomethane 1.50 curve: 1.07.49 curve_name: hexane--diazomethane curve_x: 1.50 shortname: 1.07.49_1.50_hexane--diazomethane geometry: NCIA_D442x10:1.07.49_150 reference_value: -0.892 group: HBCNO tags: "C-N,C1-N3,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.49 hexane--diazomethane 2.00 curve: 1.07.49 curve_name: hexane--diazomethane curve_x: 2.00 shortname: 1.07.49_2.00_hexane--diazomethane geometry: NCIA_D442x10:1.07.49_200 reference_value: -0.238 group: HBCNO tags: "C-N,C1-N3,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.55 butadinene--diazomethane 0.80 curve: 1.07.55 curve_name: butadinene--diazomethane curve_x: 0.80 shortname: 1.07.55_0.80_butadinene--diazomethane geometry: NCIA_D442x10:1.07.55_080 reference_value: 1.160 group: HBCNO tags: "C-N,C2-N3,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.55 butadinene--diazomethane 0.85 curve: 1.07.55 curve_name: butadinene--diazomethane curve_x: 0.85 shortname: 1.07.55_0.85_butadinene--diazomethane geometry: NCIA_D442x10:1.07.55_085 reference_value: -1.204 group: HBCNO tags: "C-N,C2-N3,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.55 butadinene--diazomethane 0.90 curve: 1.07.55 curve_name: butadinene--diazomethane curve_x: 0.90 shortname: 1.07.55_0.90_butadinene--diazomethane geometry: NCIA_D442x10:1.07.55_090 reference_value: -2.395 group: HBCNO tags: "C-N,C2-N3,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.55 butadinene--diazomethane 0.95 curve: 1.07.55 curve_name: butadinene--diazomethane curve_x: 0.95 shortname: 1.07.55_0.95_butadinene--diazomethane geometry: NCIA_D442x10:1.07.55_095 reference_value: -2.875 group: HBCNO tags: "C-N,C2-N3,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.55 butadinene--diazomethane 1.00 curve: 1.07.55 curve_name: butadinene--diazomethane curve_x: 1.00 shortname: 1.07.55_1.00_butadinene--diazomethane geometry: NCIA_D442x10:1.07.55_100 reference_value: -2.946 group: HBCNO tags: "C-N,C2-N3,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.55 butadinene--diazomethane 1.05 curve: 1.07.55 curve_name: butadinene--diazomethane curve_x: 1.05 shortname: 1.07.55_1.05_butadinene--diazomethane geometry: NCIA_D442x10:1.07.55_105 reference_value: -2.797 group: HBCNO tags: "C-N,C2-N3,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.55 butadinene--diazomethane 1.10 curve: 1.07.55 curve_name: butadinene--diazomethane curve_x: 1.10 shortname: 1.07.55_1.10_butadinene--diazomethane geometry: NCIA_D442x10:1.07.55_110 reference_value: -2.542 group: HBCNO tags: "C-N,C2-N3,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.55 butadinene--diazomethane 1.25 curve: 1.07.55 curve_name: butadinene--diazomethane curve_x: 1.25 shortname: 1.07.55_1.25_butadinene--diazomethane geometry: NCIA_D442x10:1.07.55_125 reference_value: -1.691 group: HBCNO tags: "C-N,C2-N3,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.55 butadinene--diazomethane 1.50 curve: 1.07.55 curve_name: butadinene--diazomethane curve_x: 1.50 shortname: 1.07.55_1.50_butadinene--diazomethane geometry: NCIA_D442x10:1.07.55_150 reference_value: -0.780 group: HBCNO tags: "C-N,C2-N3,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.55 butadinene--diazomethane 2.00 curve: 1.07.55 curve_name: butadinene--diazomethane curve_x: 2.00 shortname: 1.07.55_2.00_butadinene--diazomethane geometry: NCIA_D442x10:1.07.55_200 reference_value: -0.206 group: HBCNO tags: "C-N,C2-N3,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.56 naphthalene--135triazine 0.80 curve: 1.07.56 curve_name: naphthalene--135triazine curve_x: 0.80 shortname: 1.07.56_0.80_naphthalene--135triazine geometry: NCIA_D442x10:1.07.56_080 reference_value: 8.131 group: HBCNO tags: "C-N,C0-N0,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.56 naphthalene--135triazine 0.85 curve: 1.07.56 curve_name: naphthalene--135triazine curve_x: 0.85 shortname: 1.07.56_0.85_naphthalene--135triazine geometry: NCIA_D442x10:1.07.56_085 reference_value: 0.257 group: HBCNO tags: "C-N,C0-N0,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.56 naphthalene--135triazine 0.90 curve: 1.07.56 curve_name: naphthalene--135triazine curve_x: 0.90 shortname: 1.07.56_0.90_naphthalene--135triazine geometry: NCIA_D442x10:1.07.56_090 reference_value: -3.701 group: HBCNO tags: "C-N,C0-N0,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.56 naphthalene--135triazine 0.95 curve: 1.07.56 curve_name: naphthalene--135triazine curve_x: 0.95 shortname: 1.07.56_0.95_naphthalene--135triazine geometry: NCIA_D442x10:1.07.56_095 reference_value: -5.376 group: HBCNO tags: "C-N,C0-N0,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.56 naphthalene--135triazine 1.00 curve: 1.07.56 curve_name: naphthalene--135triazine curve_x: 1.00 shortname: 1.07.56_1.00_naphthalene--135triazine geometry: NCIA_D442x10:1.07.56_100 reference_value: -5.786 group: HBCNO tags: "C-N,C0-N0,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.56 naphthalene--135triazine 1.05 curve: 1.07.56 curve_name: naphthalene--135triazine curve_x: 1.05 shortname: 1.07.56_1.05_naphthalene--135triazine geometry: NCIA_D442x10:1.07.56_105 reference_value: -5.537 group: HBCNO tags: "C-N,C0-N0,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.56 naphthalene--135triazine 1.10 curve: 1.07.56 curve_name: naphthalene--135triazine curve_x: 1.10 shortname: 1.07.56_1.10_naphthalene--135triazine geometry: NCIA_D442x10:1.07.56_110 reference_value: -4.989 group: HBCNO tags: "C-N,C0-N0,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.56 naphthalene--135triazine 1.25 curve: 1.07.56 curve_name: naphthalene--135triazine curve_x: 1.25 shortname: 1.07.56_1.25_naphthalene--135triazine geometry: NCIA_D442x10:1.07.56_125 reference_value: -3.114 group: HBCNO tags: "C-N,C0-N0,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.56 naphthalene--135triazine 1.50 curve: 1.07.56 curve_name: naphthalene--135triazine curve_x: 1.50 shortname: 1.07.56_1.50_naphthalene--135triazine geometry: NCIA_D442x10:1.07.56_150 reference_value: -1.266 group: HBCNO tags: "C-N,C0-N0,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.56 naphthalene--135triazine 2.00 curve: 1.07.56 curve_name: naphthalene--135triazine curve_x: 2.00 shortname: 1.07.56_2.00_naphthalene--135triazine geometry: NCIA_D442x10:1.07.56_200 reference_value: -0.269 group: HBCNO tags: "C-N,C0-N0,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.59 cyclohexane--135triazine 0.80 curve: 1.07.59 curve_name: cyclohexane--135triazine curve_x: 0.80 shortname: 1.07.59_0.80_cyclohexane--135triazine geometry: NCIA_D442x10:1.07.59_080 reference_value: 1.226 group: HBCNO tags: "C-N,C1c-N0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.59 cyclohexane--135triazine 0.85 curve: 1.07.59 curve_name: cyclohexane--135triazine curve_x: 0.85 shortname: 1.07.59_0.85_cyclohexane--135triazine geometry: NCIA_D442x10:1.07.59_085 reference_value: -1.150 group: HBCNO tags: "C-N,C1c-N0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.59 cyclohexane--135triazine 0.90 curve: 1.07.59 curve_name: cyclohexane--135triazine curve_x: 0.90 shortname: 1.07.59_0.90_cyclohexane--135triazine geometry: NCIA_D442x10:1.07.59_090 reference_value: -2.363 group: HBCNO tags: "C-N,C1c-N0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.59 cyclohexane--135triazine 0.95 curve: 1.07.59 curve_name: cyclohexane--135triazine curve_x: 0.95 shortname: 1.07.59_0.95_cyclohexane--135triazine geometry: NCIA_D442x10:1.07.59_095 reference_value: -2.866 group: HBCNO tags: "C-N,C1c-N0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.59 cyclohexane--135triazine 1.00 curve: 1.07.59 curve_name: cyclohexane--135triazine curve_x: 1.00 shortname: 1.07.59_1.00_cyclohexane--135triazine geometry: NCIA_D442x10:1.07.59_100 reference_value: -2.957 group: HBCNO tags: "C-N,C1c-N0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.59 cyclohexane--135triazine 1.05 curve: 1.07.59 curve_name: cyclohexane--135triazine curve_x: 1.05 shortname: 1.07.59_1.05_cyclohexane--135triazine geometry: NCIA_D442x10:1.07.59_105 reference_value: -2.820 group: HBCNO tags: "C-N,C1c-N0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.59 cyclohexane--135triazine 1.10 curve: 1.07.59 curve_name: cyclohexane--135triazine curve_x: 1.10 shortname: 1.07.59_1.10_cyclohexane--135triazine geometry: NCIA_D442x10:1.07.59_110 reference_value: -2.572 group: HBCNO tags: "C-N,C1c-N0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.59 cyclohexane--135triazine 1.25 curve: 1.07.59 curve_name: cyclohexane--135triazine curve_x: 1.25 shortname: 1.07.59_1.25_cyclohexane--135triazine geometry: NCIA_D442x10:1.07.59_125 reference_value: -1.717 group: HBCNO tags: "C-N,C1c-N0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.59 cyclohexane--135triazine 1.50 curve: 1.07.59 curve_name: cyclohexane--135triazine curve_x: 1.50 shortname: 1.07.59_1.50_cyclohexane--135triazine geometry: NCIA_D442x10:1.07.59_150 reference_value: -0.774 group: HBCNO tags: "C-N,C1c-N0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.59 cyclohexane--135triazine 2.00 curve: 1.07.59 curve_name: cyclohexane--135triazine curve_x: 2.00 shortname: 1.07.59_2.00_cyclohexane--135triazine geometry: NCIA_D442x10:1.07.59_200 reference_value: -0.183 group: HBCNO tags: "C-N,C1c-N0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.61 neopentane--135triazine 0.80 curve: 1.07.61 curve_name: neopentane--135triazine curve_x: 0.80 shortname: 1.07.61_0.80_neopentane--135triazine geometry: NCIA_D442x10:1.07.61_080 reference_value: 1.470 group: HBCNO tags: "C-N,C1n-N0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.61 neopentane--135triazine 0.85 curve: 1.07.61 curve_name: neopentane--135triazine curve_x: 0.85 shortname: 1.07.61_0.85_neopentane--135triazine geometry: NCIA_D442x10:1.07.61_085 reference_value: -0.831 group: HBCNO tags: "C-N,C1n-N0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.61 neopentane--135triazine 0.90 curve: 1.07.61 curve_name: neopentane--135triazine curve_x: 0.90 shortname: 1.07.61_0.90_neopentane--135triazine geometry: NCIA_D442x10:1.07.61_090 reference_value: -2.006 group: HBCNO tags: "C-N,C1n-N0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.61 neopentane--135triazine 0.95 curve: 1.07.61 curve_name: neopentane--135triazine curve_x: 0.95 shortname: 1.07.61_0.95_neopentane--135triazine geometry: NCIA_D442x10:1.07.61_095 reference_value: -2.501 group: HBCNO tags: "C-N,C1n-N0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.61 neopentane--135triazine 1.00 curve: 1.07.61 curve_name: neopentane--135triazine curve_x: 1.00 shortname: 1.07.61_1.00_neopentane--135triazine geometry: NCIA_D442x10:1.07.61_100 reference_value: -2.603 group: HBCNO tags: "C-N,C1n-N0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.61 neopentane--135triazine 1.05 curve: 1.07.61 curve_name: neopentane--135triazine curve_x: 1.05 shortname: 1.07.61_1.05_neopentane--135triazine geometry: NCIA_D442x10:1.07.61_105 reference_value: -2.490 group: HBCNO tags: "C-N,C1n-N0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.61 neopentane--135triazine 1.10 curve: 1.07.61 curve_name: neopentane--135triazine curve_x: 1.10 shortname: 1.07.61_1.10_neopentane--135triazine geometry: NCIA_D442x10:1.07.61_110 reference_value: -2.274 group: HBCNO tags: "C-N,C1n-N0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.61 neopentane--135triazine 1.25 curve: 1.07.61 curve_name: neopentane--135triazine curve_x: 1.25 shortname: 1.07.61_1.25_neopentane--135triazine geometry: NCIA_D442x10:1.07.61_125 reference_value: -1.515 group: HBCNO tags: "C-N,C1n-N0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.61 neopentane--135triazine 1.50 curve: 1.07.61 curve_name: neopentane--135triazine curve_x: 1.50 shortname: 1.07.61_1.50_neopentane--135triazine geometry: NCIA_D442x10:1.07.61_150 reference_value: -0.681 group: HBCNO tags: "C-N,C1n-N0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.61 neopentane--135triazine 2.00 curve: 1.07.61 curve_name: neopentane--135triazine curve_x: 2.00 shortname: 1.07.61_2.00_neopentane--135triazine geometry: NCIA_D442x10:1.07.61_200 reference_value: -0.160 group: HBCNO tags: "C-N,C1n-N0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.62 butadyine--135triazine 0.80 curve: 1.07.62 curve_name: butadyine--135triazine curve_x: 0.80 shortname: 1.07.62_0.80_butadyine--135triazine geometry: NCIA_D442x10:1.07.62_080 reference_value: 3.329 group: HBCNO tags: "C-N,C3-N0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.62 butadyine--135triazine 0.85 curve: 1.07.62 curve_name: butadyine--135triazine curve_x: 0.85 shortname: 1.07.62_0.85_butadyine--135triazine geometry: NCIA_D442x10:1.07.62_085 reference_value: -0.341 group: HBCNO tags: "C-N,C3-N0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.62 butadyine--135triazine 0.90 curve: 1.07.62 curve_name: butadyine--135triazine curve_x: 0.90 shortname: 1.07.62_0.90_butadyine--135triazine geometry: NCIA_D442x10:1.07.62_090 reference_value: -2.163 group: HBCNO tags: "C-N,C3-N0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.62 butadyine--135triazine 0.95 curve: 1.07.62 curve_name: butadyine--135triazine curve_x: 0.95 shortname: 1.07.62_0.95_butadyine--135triazine geometry: NCIA_D442x10:1.07.62_095 reference_value: -2.904 group: HBCNO tags: "C-N,C3-N0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.62 butadyine--135triazine 1.00 curve: 1.07.62 curve_name: butadyine--135triazine curve_x: 1.00 shortname: 1.07.62_1.00_butadyine--135triazine geometry: NCIA_D442x10:1.07.62_100 reference_value: -3.045 group: HBCNO tags: "C-N,C3-N0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.62 butadyine--135triazine 1.05 curve: 1.07.62 curve_name: butadyine--135triazine curve_x: 1.05 shortname: 1.07.62_1.05_butadyine--135triazine geometry: NCIA_D442x10:1.07.62_105 reference_value: -2.877 group: HBCNO tags: "C-N,C3-N0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.62 butadyine--135triazine 1.10 curve: 1.07.62 curve_name: butadyine--135triazine curve_x: 1.10 shortname: 1.07.62_1.10_butadyine--135triazine geometry: NCIA_D442x10:1.07.62_110 reference_value: -2.570 group: HBCNO tags: "C-N,C3-N0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.62 butadyine--135triazine 1.25 curve: 1.07.62 curve_name: butadyine--135triazine curve_x: 1.25 shortname: 1.07.62_1.25_butadyine--135triazine geometry: NCIA_D442x10:1.07.62_125 reference_value: -1.575 group: HBCNO tags: "C-N,C3-N0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.62 butadyine--135triazine 1.50 curve: 1.07.62 curve_name: butadyine--135triazine curve_x: 1.50 shortname: 1.07.62_1.50_butadyine--135triazine geometry: NCIA_D442x10:1.07.62_150 reference_value: -0.613 group: HBCNO tags: "C-N,C3-N0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.62 butadyine--135triazine 2.00 curve: 1.07.62 curve_name: butadyine--135triazine curve_x: 2.00 shortname: 1.07.62_2.00_butadyine--135triazine geometry: NCIA_D442x10:1.07.62_200 reference_value: -0.114 group: HBCNO tags: "C-N,C3-N0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.64 neohexane--ammonia 0.80 curve: 1.07.64 curve_name: neohexane--ammonia curve_x: 0.80 shortname: 1.07.64_0.80_neohexane--ammonia geometry: NCIA_D442x10:1.07.64_080 reference_value: 0.212 group: HBCNO tags: "C-N,C1n-N1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.64 neohexane--ammonia 0.85 curve: 1.07.64 curve_name: neohexane--ammonia curve_x: 0.85 shortname: 1.07.64_0.85_neohexane--ammonia geometry: NCIA_D442x10:1.07.64_085 reference_value: -0.741 group: HBCNO tags: "C-N,C1n-N1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.64 neohexane--ammonia 0.90 curve: 1.07.64 curve_name: neohexane--ammonia curve_x: 0.90 shortname: 1.07.64_0.90_neohexane--ammonia geometry: NCIA_D442x10:1.07.64_090 reference_value: -1.276 group: HBCNO tags: "C-N,C1n-N1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.64 neohexane--ammonia 0.95 curve: 1.07.64 curve_name: neohexane--ammonia curve_x: 0.95 shortname: 1.07.64_0.95_neohexane--ammonia geometry: NCIA_D442x10:1.07.64_095 reference_value: -1.530 group: HBCNO tags: "C-N,C1n-N1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.64 neohexane--ammonia 1.00 curve: 1.07.64 curve_name: neohexane--ammonia curve_x: 1.00 shortname: 1.07.64_1.00_neohexane--ammonia geometry: NCIA_D442x10:1.07.64_100 reference_value: -1.603 group: HBCNO tags: "C-N,C1n-N1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.64 neohexane--ammonia 1.05 curve: 1.07.64 curve_name: neohexane--ammonia curve_x: 1.05 shortname: 1.07.64_1.05_neohexane--ammonia geometry: NCIA_D442x10:1.07.64_105 reference_value: -1.565 group: HBCNO tags: "C-N,C1n-N1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.64 neohexane--ammonia 1.10 curve: 1.07.64 curve_name: neohexane--ammonia curve_x: 1.10 shortname: 1.07.64_1.10_neohexane--ammonia geometry: NCIA_D442x10:1.07.64_110 reference_value: -1.463 group: HBCNO tags: "C-N,C1n-N1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.64 neohexane--ammonia 1.25 curve: 1.07.64 curve_name: neohexane--ammonia curve_x: 1.25 shortname: 1.07.64_1.25_neohexane--ammonia geometry: NCIA_D442x10:1.07.64_125 reference_value: -1.046 group: HBCNO tags: "C-N,C1n-N1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.64 neohexane--ammonia 1.50 curve: 1.07.64 curve_name: neohexane--ammonia curve_x: 1.50 shortname: 1.07.64_1.50_neohexane--ammonia geometry: NCIA_D442x10:1.07.64_150 reference_value: -0.509 group: HBCNO tags: "C-N,C1n-N1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.64 neohexane--ammonia 2.00 curve: 1.07.64 curve_name: neohexane--ammonia curve_x: 2.00 shortname: 1.07.64_2.00_neohexane--ammonia geometry: NCIA_D442x10:1.07.64_200 reference_value: -0.125 group: HBCNO tags: "C-N,C1n-N1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.68 cyclobutadiene--methylamine 0.80 curve: 1.07.68 curve_name: cyclobutadiene--methylamine curve_x: 0.80 shortname: 1.07.68_0.80_cyclobutadiene--methylamine geometry: NCIA_D442x10:1.07.68_080 reference_value: 2.594 group: HBCNO tags: "C-N,C2-N1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.68 cyclobutadiene--methylamine 0.85 curve: 1.07.68 curve_name: cyclobutadiene--methylamine curve_x: 0.85 shortname: 1.07.68_0.85_cyclobutadiene--methylamine geometry: NCIA_D442x10:1.07.68_085 reference_value: -0.159 group: HBCNO tags: "C-N,C2-N1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.68 cyclobutadiene--methylamine 0.90 curve: 1.07.68 curve_name: cyclobutadiene--methylamine curve_x: 0.90 shortname: 1.07.68_0.90_cyclobutadiene--methylamine geometry: NCIA_D442x10:1.07.68_090 reference_value: -1.704 group: HBCNO tags: "C-N,C2-N1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.68 cyclobutadiene--methylamine 0.95 curve: 1.07.68 curve_name: cyclobutadiene--methylamine curve_x: 0.95 shortname: 1.07.68_0.95_cyclobutadiene--methylamine geometry: NCIA_D442x10:1.07.68_095 reference_value: -2.480 group: HBCNO tags: "C-N,C2-N1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.68 cyclobutadiene--methylamine 1.00 curve: 1.07.68 curve_name: cyclobutadiene--methylamine curve_x: 1.00 shortname: 1.07.68_1.00_cyclobutadiene--methylamine geometry: NCIA_D442x10:1.07.68_100 reference_value: -2.779 group: HBCNO tags: "C-N,C2-N1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.68 cyclobutadiene--methylamine 1.05 curve: 1.07.68 curve_name: cyclobutadiene--methylamine curve_x: 1.05 shortname: 1.07.68_1.05_cyclobutadiene--methylamine geometry: NCIA_D442x10:1.07.68_105 reference_value: -2.795 group: HBCNO tags: "C-N,C2-N1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.68 cyclobutadiene--methylamine 1.10 curve: 1.07.68 curve_name: cyclobutadiene--methylamine curve_x: 1.10 shortname: 1.07.68_1.10_cyclobutadiene--methylamine geometry: NCIA_D442x10:1.07.68_110 reference_value: -2.650 group: HBCNO tags: "C-N,C2-N1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.68 cyclobutadiene--methylamine 1.25 curve: 1.07.68 curve_name: cyclobutadiene--methylamine curve_x: 1.25 shortname: 1.07.68_1.25_cyclobutadiene--methylamine geometry: NCIA_D442x10:1.07.68_125 reference_value: -1.914 group: HBCNO tags: "C-N,C2-N1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.68 cyclobutadiene--methylamine 1.50 curve: 1.07.68 curve_name: cyclobutadiene--methylamine curve_x: 1.50 shortname: 1.07.68_1.50_cyclobutadiene--methylamine geometry: NCIA_D442x10:1.07.68_150 reference_value: -0.937 group: HBCNO tags: "C-N,C2-N1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.68 cyclobutadiene--methylamine 2.00 curve: 1.07.68 curve_name: cyclobutadiene--methylamine curve_x: 2.00 shortname: 1.07.68_2.00_cyclobutadiene--methylamine geometry: NCIA_D442x10:1.07.68_200 reference_value: -0.259 group: HBCNO tags: "C-N,C2-N1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.70 butadinene--124triazole 0.80 curve: 1.07.70 curve_name: butadinene--124triazole curve_x: 0.80 shortname: 1.07.70_0.80_butadinene--124triazole geometry: NCIA_D442x10:1.07.70_080 reference_value: 0.701 group: HBCNO tags: "C-N,C2-N2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.70 butadinene--124triazole 0.85 curve: 1.07.70 curve_name: butadinene--124triazole curve_x: 0.85 shortname: 1.07.70_0.85_butadinene--124triazole geometry: NCIA_D442x10:1.07.70_085 reference_value: -1.921 group: HBCNO tags: "C-N,C2-N2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.70 butadinene--124triazole 0.90 curve: 1.07.70 curve_name: butadinene--124triazole curve_x: 0.90 shortname: 1.07.70_0.90_butadinene--124triazole geometry: NCIA_D442x10:1.07.70_090 reference_value: -3.260 group: HBCNO tags: "C-N,C2-N2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.70 butadinene--124triazole 0.95 curve: 1.07.70 curve_name: butadinene--124triazole curve_x: 0.95 shortname: 1.07.70_0.95_butadinene--124triazole geometry: NCIA_D442x10:1.07.70_095 reference_value: -3.812 group: HBCNO tags: "C-N,C2-N2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.70 butadinene--124triazole 1.00 curve: 1.07.70 curve_name: butadinene--124triazole curve_x: 1.00 shortname: 1.07.70_1.00_butadinene--124triazole geometry: NCIA_D442x10:1.07.70_100 reference_value: -3.901 group: HBCNO tags: "C-N,C2-N2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.70 butadinene--124triazole 1.05 curve: 1.07.70 curve_name: butadinene--124triazole curve_x: 1.05 shortname: 1.07.70_1.05_butadinene--124triazole geometry: NCIA_D442x10:1.07.70_105 reference_value: -3.734 group: HBCNO tags: "C-N,C2-N2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.70 butadinene--124triazole 1.10 curve: 1.07.70 curve_name: butadinene--124triazole curve_x: 1.10 shortname: 1.07.70_1.10_butadinene--124triazole geometry: NCIA_D442x10:1.07.70_110 reference_value: -3.437 group: HBCNO tags: "C-N,C2-N2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.70 butadinene--124triazole 1.25 curve: 1.07.70 curve_name: butadinene--124triazole curve_x: 1.25 shortname: 1.07.70_1.25_butadinene--124triazole geometry: NCIA_D442x10:1.07.70_125 reference_value: -2.402 group: HBCNO tags: "C-N,C2-N2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.70 butadinene--124triazole 1.50 curve: 1.07.70 curve_name: butadinene--124triazole curve_x: 1.50 shortname: 1.07.70_1.50_butadinene--124triazole geometry: NCIA_D442x10:1.07.70_150 reference_value: -1.209 group: HBCNO tags: "C-N,C2-N2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.70 butadinene--124triazole 2.00 curve: 1.07.70 curve_name: butadinene--124triazole curve_x: 2.00 shortname: 1.07.70_2.00_butadinene--124triazole geometry: NCIA_D442x10:1.07.70_200 reference_value: -0.367 group: HBCNO tags: "C-N,C2-N2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.72 benzene--hydrogenazide 0.80 curve: 1.07.72 curve_name: benzene--hydrogenazide curve_x: 0.80 shortname: 1.07.72_0.80_benzene--hydrogenazide geometry: NCIA_D442x10:1.07.72_080 reference_value: -0.985 group: HBCNO tags: "C-N,C0-N2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.72 benzene--hydrogenazide 0.85 curve: 1.07.72 curve_name: benzene--hydrogenazide curve_x: 0.85 shortname: 1.07.72_0.85_benzene--hydrogenazide geometry: NCIA_D442x10:1.07.72_085 reference_value: -3.347 group: HBCNO tags: "C-N,C0-N2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.72 benzene--hydrogenazide 0.90 curve: 1.07.72 curve_name: benzene--hydrogenazide curve_x: 0.90 shortname: 1.07.72_0.90_benzene--hydrogenazide geometry: NCIA_D442x10:1.07.72_090 reference_value: -4.599 group: HBCNO tags: "C-N,C0-N2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.72 benzene--hydrogenazide 0.95 curve: 1.07.72 curve_name: benzene--hydrogenazide curve_x: 0.95 shortname: 1.07.72_0.95_benzene--hydrogenazide geometry: NCIA_D442x10:1.07.72_095 reference_value: -5.132 group: HBCNO tags: "C-N,C0-N2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.72 benzene--hydrogenazide 1.00 curve: 1.07.72 curve_name: benzene--hydrogenazide curve_x: 1.00 shortname: 1.07.72_1.00_benzene--hydrogenazide geometry: NCIA_D442x10:1.07.72_100 reference_value: -5.222 group: HBCNO tags: "C-N,C0-N2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.72 benzene--hydrogenazide 1.05 curve: 1.07.72 curve_name: benzene--hydrogenazide curve_x: 1.05 shortname: 1.07.72_1.05_benzene--hydrogenazide geometry: NCIA_D442x10:1.07.72_105 reference_value: -5.048 group: HBCNO tags: "C-N,C0-N2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.72 benzene--hydrogenazide 1.10 curve: 1.07.72 curve_name: benzene--hydrogenazide curve_x: 1.10 shortname: 1.07.72_1.10_benzene--hydrogenazide geometry: NCIA_D442x10:1.07.72_110 reference_value: -4.730 group: HBCNO tags: "C-N,C0-N2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.72 benzene--hydrogenazide 1.25 curve: 1.07.72 curve_name: benzene--hydrogenazide curve_x: 1.25 shortname: 1.07.72_1.25_benzene--hydrogenazide geometry: NCIA_D442x10:1.07.72_125 reference_value: -3.539 group: HBCNO tags: "C-N,C0-N2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.72 benzene--hydrogenazide 1.50 curve: 1.07.72 curve_name: benzene--hydrogenazide curve_x: 1.50 shortname: 1.07.72_1.50_benzene--hydrogenazide geometry: NCIA_D442x10:1.07.72_150 reference_value: -1.993 group: HBCNO tags: "C-N,C0-N2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.72 benzene--hydrogenazide 2.00 curve: 1.07.72 curve_name: benzene--hydrogenazide curve_x: 2.00 shortname: 1.07.72_2.00_benzene--hydrogenazide geometry: NCIA_D442x10:1.07.72_200 reference_value: -0.700 group: HBCNO tags: "C-N,C0-N2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.74 propyne--methylazide 0.80 curve: 1.07.74 curve_name: propyne--methylazide curve_x: 0.80 shortname: 1.07.74_0.80_propyne--methylazide geometry: NCIA_D442x10:1.07.74_080 reference_value: 0.595 group: HBCNO tags: "C-N,C3-N2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.74 propyne--methylazide 0.85 curve: 1.07.74 curve_name: propyne--methylazide curve_x: 0.85 shortname: 1.07.74_0.85_propyne--methylazide geometry: NCIA_D442x10:1.07.74_085 reference_value: -1.640 group: HBCNO tags: "C-N,C3-N2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.74 propyne--methylazide 0.90 curve: 1.07.74 curve_name: propyne--methylazide curve_x: 0.90 shortname: 1.07.74_0.90_propyne--methylazide geometry: NCIA_D442x10:1.07.74_090 reference_value: -2.780 group: HBCNO tags: "C-N,C3-N2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.74 propyne--methylazide 0.95 curve: 1.07.74 curve_name: propyne--methylazide curve_x: 0.95 shortname: 1.07.74_0.95_propyne--methylazide geometry: NCIA_D442x10:1.07.74_095 reference_value: -3.246 group: HBCNO tags: "C-N,C3-N2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.74 propyne--methylazide 1.00 curve: 1.07.74 curve_name: propyne--methylazide curve_x: 1.00 shortname: 1.07.74_1.00_propyne--methylazide geometry: NCIA_D442x10:1.07.74_100 reference_value: -3.312 group: HBCNO tags: "C-N,C3-N2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.74 propyne--methylazide 1.05 curve: 1.07.74 curve_name: propyne--methylazide curve_x: 1.05 shortname: 1.07.74_1.05_propyne--methylazide geometry: NCIA_D442x10:1.07.74_105 reference_value: -3.158 group: HBCNO tags: "C-N,C3-N2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.74 propyne--methylazide 1.10 curve: 1.07.74 curve_name: propyne--methylazide curve_x: 1.10 shortname: 1.07.74_1.10_propyne--methylazide geometry: NCIA_D442x10:1.07.74_110 reference_value: -2.894 group: HBCNO tags: "C-N,C3-N2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.74 propyne--methylazide 1.25 curve: 1.07.74 curve_name: propyne--methylazide curve_x: 1.25 shortname: 1.07.74_1.25_propyne--methylazide geometry: NCIA_D442x10:1.07.74_125 reference_value: -1.986 group: HBCNO tags: "C-N,C3-N2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.74 propyne--methylazide 1.50 curve: 1.07.74 curve_name: propyne--methylazide curve_x: 1.50 shortname: 1.07.74_1.50_propyne--methylazide geometry: NCIA_D442x10:1.07.74_150 reference_value: -0.964 group: HBCNO tags: "C-N,C3-N2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.74 propyne--methylazide 2.00 curve: 1.07.74 curve_name: propyne--methylazide curve_x: 2.00 shortname: 1.07.74_2.00_propyne--methylazide geometry: NCIA_D442x10:1.07.74_200 reference_value: -0.276 group: HBCNO tags: "C-N,C3-N2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.78 cyclohexane--nitrogen 0.80 curve: 1.07.78 curve_name: cyclohexane--nitrogen curve_x: 0.80 shortname: 1.07.78_0.80_cyclohexane--nitrogen geometry: NCIA_D442x10:1.07.78_080 reference_value: 1.133 group: HBCNO tags: "C-N,C1c-N3,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.78 cyclohexane--nitrogen 0.85 curve: 1.07.78 curve_name: cyclohexane--nitrogen curve_x: 0.85 shortname: 1.07.78_0.85_cyclohexane--nitrogen geometry: NCIA_D442x10:1.07.78_085 reference_value: 0.021 group: HBCNO tags: "C-N,C1c-N3,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.78 cyclohexane--nitrogen 0.90 curve: 1.07.78 curve_name: cyclohexane--nitrogen curve_x: 0.90 shortname: 1.07.78_0.90_cyclohexane--nitrogen geometry: NCIA_D442x10:1.07.78_090 reference_value: -0.574 group: HBCNO tags: "C-N,C1c-N3,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.78 cyclohexane--nitrogen 0.95 curve: 1.07.78 curve_name: cyclohexane--nitrogen curve_x: 0.95 shortname: 1.07.78_0.95_cyclohexane--nitrogen geometry: NCIA_D442x10:1.07.78_095 reference_value: -0.849 group: HBCNO tags: "C-N,C1c-N3,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.78 cyclohexane--nitrogen 1.00 curve: 1.07.78 curve_name: cyclohexane--nitrogen curve_x: 1.00 shortname: 1.07.78_1.00_cyclohexane--nitrogen geometry: NCIA_D442x10:1.07.78_100 reference_value: -0.938 group: HBCNO tags: "C-N,C1c-N3,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.78 cyclohexane--nitrogen 1.05 curve: 1.07.78 curve_name: cyclohexane--nitrogen curve_x: 1.05 shortname: 1.07.78_1.05_cyclohexane--nitrogen geometry: NCIA_D442x10:1.07.78_105 reference_value: -0.922 group: HBCNO tags: "C-N,C1c-N3,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.78 cyclohexane--nitrogen 1.10 curve: 1.07.78 curve_name: cyclohexane--nitrogen curve_x: 1.10 shortname: 1.07.78_1.10_cyclohexane--nitrogen geometry: NCIA_D442x10:1.07.78_110 reference_value: -0.852 group: HBCNO tags: "C-N,C1c-N3,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.78 cyclohexane--nitrogen 1.25 curve: 1.07.78 curve_name: cyclohexane--nitrogen curve_x: 1.25 shortname: 1.07.78_1.25_cyclohexane--nitrogen geometry: NCIA_D442x10:1.07.78_125 reference_value: -0.569 group: HBCNO tags: "C-N,C1c-N3,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.78 cyclohexane--nitrogen 1.50 curve: 1.07.78 curve_name: cyclohexane--nitrogen curve_x: 1.50 shortname: 1.07.78_1.50_cyclohexane--nitrogen geometry: NCIA_D442x10:1.07.78_150 reference_value: -0.248 group: HBCNO tags: "C-N,C1c-N3,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.78 cyclohexane--nitrogen 2.00 curve: 1.07.78 curve_name: cyclohexane--nitrogen curve_x: 2.00 shortname: 1.07.78_2.00_cyclohexane--nitrogen geometry: NCIA_D442x10:1.07.78_200 reference_value: -0.055 group: HBCNO tags: "C-N,C1c-N3,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.80 neopentane--nitrogen 0.80 curve: 1.07.80 curve_name: neopentane--nitrogen curve_x: 0.80 shortname: 1.07.80_0.80_neopentane--nitrogen geometry: NCIA_D442x10:1.07.80_080 reference_value: 1.345 group: HBCNO tags: "C-N,C1n-N3,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.80 neopentane--nitrogen 0.85 curve: 1.07.80 curve_name: neopentane--nitrogen curve_x: 0.85 shortname: 1.07.80_0.85_neopentane--nitrogen geometry: NCIA_D442x10:1.07.80_085 reference_value: 0.233 group: HBCNO tags: "C-N,C1n-N3,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.80 neopentane--nitrogen 0.90 curve: 1.07.80 curve_name: neopentane--nitrogen curve_x: 0.90 shortname: 1.07.80_0.90_neopentane--nitrogen geometry: NCIA_D442x10:1.07.80_090 reference_value: -0.308 group: HBCNO tags: "C-N,C1n-N3,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.80 neopentane--nitrogen 0.95 curve: 1.07.80 curve_name: neopentane--nitrogen curve_x: 0.95 shortname: 1.07.80_0.95_neopentane--nitrogen geometry: NCIA_D442x10:1.07.80_095 reference_value: -0.534 group: HBCNO tags: "C-N,C1n-N3,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.80 neopentane--nitrogen 1.00 curve: 1.07.80 curve_name: neopentane--nitrogen curve_x: 1.00 shortname: 1.07.80_1.00_neopentane--nitrogen geometry: NCIA_D442x10:1.07.80_100 reference_value: -0.594 group: HBCNO tags: "C-N,C1n-N3,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.80 neopentane--nitrogen 1.05 curve: 1.07.80 curve_name: neopentane--nitrogen curve_x: 1.05 shortname: 1.07.80_1.05_neopentane--nitrogen geometry: NCIA_D442x10:1.07.80_105 reference_value: -0.571 group: HBCNO tags: "C-N,C1n-N3,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.80 neopentane--nitrogen 1.10 curve: 1.07.80 curve_name: neopentane--nitrogen curve_x: 1.10 shortname: 1.07.80_1.10_neopentane--nitrogen geometry: NCIA_D442x10:1.07.80_110 reference_value: -0.513 group: HBCNO tags: "C-N,C1n-N3,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.80 neopentane--nitrogen 1.25 curve: 1.07.80 curve_name: neopentane--nitrogen curve_x: 1.25 shortname: 1.07.80_1.25_neopentane--nitrogen geometry: NCIA_D442x10:1.07.80_125 reference_value: -0.314 group: HBCNO tags: "C-N,C1n-N3,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.80 neopentane--nitrogen 1.50 curve: 1.07.80 curve_name: neopentane--nitrogen curve_x: 1.50 shortname: 1.07.80_1.50_neopentane--nitrogen geometry: NCIA_D442x10:1.07.80_150 reference_value: -0.127 group: HBCNO tags: "C-N,C1n-N3,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.80 neopentane--nitrogen 2.00 curve: 1.07.80 curve_name: neopentane--nitrogen curve_x: 2.00 shortname: 1.07.80_2.00_neopentane--nitrogen geometry: NCIA_D442x10:1.07.80_200 reference_value: -0.028 group: HBCNO tags: "C-N,C1n-N3,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.83 butadyine--diazomethane 0.80 curve: 1.07.83 curve_name: butadyine--diazomethane curve_x: 0.80 shortname: 1.07.83_0.80_butadyine--diazomethane geometry: NCIA_D442x10:1.07.83_080 reference_value: 1.338 group: HBCNO tags: "C-N,C3-N3,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.83 butadyine--diazomethane 0.85 curve: 1.07.83 curve_name: butadyine--diazomethane curve_x: 0.85 shortname: 1.07.83_0.85_butadyine--diazomethane geometry: NCIA_D442x10:1.07.83_085 reference_value: -0.312 group: HBCNO tags: "C-N,C3-N3,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.83 butadyine--diazomethane 0.90 curve: 1.07.83 curve_name: butadyine--diazomethane curve_x: 0.90 shortname: 1.07.83_0.90_butadyine--diazomethane geometry: NCIA_D442x10:1.07.83_090 reference_value: -1.139 group: HBCNO tags: "C-N,C3-N3,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.83 butadyine--diazomethane 0.95 curve: 1.07.83 curve_name: butadyine--diazomethane curve_x: 0.95 shortname: 1.07.83_0.95_butadyine--diazomethane geometry: NCIA_D442x10:1.07.83_095 reference_value: -1.483 group: HBCNO tags: "C-N,C3-N3,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.83 butadyine--diazomethane 1.00 curve: 1.07.83 curve_name: butadyine--diazomethane curve_x: 1.00 shortname: 1.07.83_1.00_butadyine--diazomethane geometry: NCIA_D442x10:1.07.83_100 reference_value: -1.558 group: HBCNO tags: "C-N,C3-N3,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.83 butadyine--diazomethane 1.05 curve: 1.07.83 curve_name: butadyine--diazomethane curve_x: 1.05 shortname: 1.07.83_1.05_butadyine--diazomethane geometry: NCIA_D442x10:1.07.83_105 reference_value: -1.491 group: HBCNO tags: "C-N,C3-N3,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.83 butadyine--diazomethane 1.10 curve: 1.07.83 curve_name: butadyine--diazomethane curve_x: 1.10 shortname: 1.07.83_1.10_butadyine--diazomethane geometry: NCIA_D442x10:1.07.83_110 reference_value: -1.360 group: HBCNO tags: "C-N,C3-N3,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.83 butadyine--diazomethane 1.25 curve: 1.07.83 curve_name: butadyine--diazomethane curve_x: 1.25 shortname: 1.07.83_1.25_butadyine--diazomethane geometry: NCIA_D442x10:1.07.83_125 reference_value: -0.910 group: HBCNO tags: "C-N,C3-N3,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.83 butadyine--diazomethane 1.50 curve: 1.07.83 curve_name: butadyine--diazomethane curve_x: 1.50 shortname: 1.07.83_1.50_butadyine--diazomethane geometry: NCIA_D442x10:1.07.83_150 reference_value: -0.438 group: HBCNO tags: "C-N,C3-N3,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.83 butadyine--diazomethane 2.00 curve: 1.07.83 curve_name: butadyine--diazomethane curve_x: 2.00 shortname: 1.07.83_2.00_butadyine--diazomethane geometry: NCIA_D442x10:1.07.83_200 reference_value: -0.136 group: HBCNO tags: "C-N,C3-N3,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.05 cyclohexane--acetone 0.80 curve: 1.08.05 curve_name: cyclohexane--acetone curve_x: 0.80 shortname: 1.08.05_0.80_cyclohexane--acetone geometry: NCIA_D442x10:1.08.05_080 reference_value: 0.027 group: HBCNO tags: "C-O,C1c-O2,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.05 cyclohexane--acetone 0.85 curve: 1.08.05 curve_name: cyclohexane--acetone curve_x: 0.85 shortname: 1.08.05_0.85_cyclohexane--acetone geometry: NCIA_D442x10:1.08.05_085 reference_value: -1.551 group: HBCNO tags: "C-O,C1c-O2,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.05 cyclohexane--acetone 0.90 curve: 1.08.05 curve_name: cyclohexane--acetone curve_x: 0.90 shortname: 1.08.05_0.90_cyclohexane--acetone geometry: NCIA_D442x10:1.08.05_090 reference_value: -2.365 group: HBCNO tags: "C-O,C1c-O2,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.05 cyclohexane--acetone 0.95 curve: 1.08.05 curve_name: cyclohexane--acetone curve_x: 0.95 shortname: 1.08.05_0.95_cyclohexane--acetone geometry: NCIA_D442x10:1.08.05_095 reference_value: -2.697 group: HBCNO tags: "C-O,C1c-O2,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.05 cyclohexane--acetone 1.00 curve: 1.08.05 curve_name: cyclohexane--acetone curve_x: 1.00 shortname: 1.08.05_1.00_cyclohexane--acetone geometry: NCIA_D442x10:1.08.05_100 reference_value: -2.739 group: HBCNO tags: "C-O,C1c-O2,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.05 cyclohexane--acetone 1.05 curve: 1.08.05 curve_name: cyclohexane--acetone curve_x: 1.05 shortname: 1.08.05_1.05_cyclohexane--acetone geometry: NCIA_D442x10:1.08.05_105 reference_value: -2.616 group: HBCNO tags: "C-O,C1c-O2,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.05 cyclohexane--acetone 1.10 curve: 1.08.05 curve_name: cyclohexane--acetone curve_x: 1.10 shortname: 1.08.05_1.10_cyclohexane--acetone geometry: NCIA_D442x10:1.08.05_110 reference_value: -2.408 group: HBCNO tags: "C-O,C1c-O2,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.05 cyclohexane--acetone 1.25 curve: 1.08.05 curve_name: cyclohexane--acetone curve_x: 1.25 shortname: 1.08.05_1.25_cyclohexane--acetone geometry: NCIA_D442x10:1.08.05_125 reference_value: -1.679 group: HBCNO tags: "C-O,C1c-O2,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.05 cyclohexane--acetone 1.50 curve: 1.08.05 curve_name: cyclohexane--acetone curve_x: 1.50 shortname: 1.08.05_1.50_cyclohexane--acetone geometry: NCIA_D442x10:1.08.05_150 reference_value: -0.821 group: HBCNO tags: "C-O,C1c-O2,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.05 cyclohexane--acetone 2.00 curve: 1.08.05 curve_name: cyclohexane--acetone curve_x: 2.00 shortname: 1.08.05_2.00_cyclohexane--acetone geometry: NCIA_D442x10:1.08.05_200 reference_value: -0.219 group: HBCNO tags: "C-O,C1c-O2,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.09 toluene--acetone 0.80 curve: 1.08.09 curve_name: toluene--acetone curve_x: 0.80 shortname: 1.08.09_0.80_toluene--acetone geometry: NCIA_D442x10:1.08.09_080 reference_value: -0.386 group: HBCNO tags: "C-O,C0-O2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.09 toluene--acetone 0.85 curve: 1.08.09 curve_name: toluene--acetone curve_x: 0.85 shortname: 1.08.09_0.85_toluene--acetone geometry: NCIA_D442x10:1.08.09_085 reference_value: -3.134 group: HBCNO tags: "C-O,C0-O2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.09 toluene--acetone 0.90 curve: 1.08.09 curve_name: toluene--acetone curve_x: 0.90 shortname: 1.08.09_0.90_toluene--acetone geometry: NCIA_D442x10:1.08.09_090 reference_value: -4.615 group: HBCNO tags: "C-O,C0-O2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.09 toluene--acetone 0.95 curve: 1.08.09 curve_name: toluene--acetone curve_x: 0.95 shortname: 1.08.09_0.95_toluene--acetone geometry: NCIA_D442x10:1.08.09_095 reference_value: -5.275 group: HBCNO tags: "C-O,C0-O2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.09 toluene--acetone 1.00 curve: 1.08.09 curve_name: toluene--acetone curve_x: 1.00 shortname: 1.08.09_1.00_toluene--acetone geometry: NCIA_D442x10:1.08.09_100 reference_value: -5.419 group: HBCNO tags: "C-O,C0-O2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.09 toluene--acetone 1.05 curve: 1.08.09 curve_name: toluene--acetone curve_x: 1.05 shortname: 1.08.09_1.05_toluene--acetone geometry: NCIA_D442x10:1.08.09_105 reference_value: -5.253 group: HBCNO tags: "C-O,C0-O2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.09 toluene--acetone 1.10 curve: 1.08.09 curve_name: toluene--acetone curve_x: 1.10 shortname: 1.08.09_1.10_toluene--acetone geometry: NCIA_D442x10:1.08.09_110 reference_value: -4.917 group: HBCNO tags: "C-O,C0-O2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.09 toluene--acetone 1.25 curve: 1.08.09 curve_name: toluene--acetone curve_x: 1.25 shortname: 1.08.09_1.25_toluene--acetone geometry: NCIA_D442x10:1.08.09_125 reference_value: -3.615 group: HBCNO tags: "C-O,C0-O2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.09 toluene--acetone 1.50 curve: 1.08.09 curve_name: toluene--acetone curve_x: 1.50 shortname: 1.08.09_1.50_toluene--acetone geometry: NCIA_D442x10:1.08.09_150 reference_value: -1.929 group: HBCNO tags: "C-O,C0-O2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.09 toluene--acetone 2.00 curve: 1.08.09 curve_name: toluene--acetone curve_x: 2.00 shortname: 1.08.09_2.00_toluene--acetone geometry: NCIA_D442x10:1.08.09_200 reference_value: -0.605 group: HBCNO tags: "C-O,C0-O2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.11 23dimethylbutane--carbon_dioxide 0.80 curve: 1.08.11 curve_name: 23dimethylbutane--carbon_dioxide curve_x: 0.80 shortname: 1.08.11_0.80_23dimethylbutane--carbon_dioxide geometry: NCIA_D442x10:1.08.11_080 reference_value: 0.972 group: HBCNO tags: "C-O,C1-O2,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.11 23dimethylbutane--carbon_dioxide 0.85 curve: 1.08.11 curve_name: 23dimethylbutane--carbon_dioxide curve_x: 0.85 shortname: 1.08.11_0.85_23dimethylbutane--carbon_dioxide geometry: NCIA_D442x10:1.08.11_085 reference_value: -0.617 group: HBCNO tags: "C-O,C1-O2,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.11 23dimethylbutane--carbon_dioxide 0.90 curve: 1.08.11 curve_name: 23dimethylbutane--carbon_dioxide curve_x: 0.90 shortname: 1.08.11_0.90_23dimethylbutane--carbon_dioxide geometry: NCIA_D442x10:1.08.11_090 reference_value: -1.432 group: HBCNO tags: "C-O,C1-O2,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.11 23dimethylbutane--carbon_dioxide 0.95 curve: 1.08.11 curve_name: 23dimethylbutane--carbon_dioxide curve_x: 0.95 shortname: 1.08.11_0.95_23dimethylbutane--carbon_dioxide geometry: NCIA_D442x10:1.08.11_095 reference_value: -1.769 group: HBCNO tags: "C-O,C1-O2,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.11 23dimethylbutane--carbon_dioxide 1.00 curve: 1.08.11 curve_name: 23dimethylbutane--carbon_dioxide curve_x: 1.00 shortname: 1.08.11_1.00_23dimethylbutane--carbon_dioxide geometry: NCIA_D442x10:1.08.11_100 reference_value: -1.828 group: HBCNO tags: "C-O,C1-O2,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.11 23dimethylbutane--carbon_dioxide 1.05 curve: 1.08.11 curve_name: 23dimethylbutane--carbon_dioxide curve_x: 1.05 shortname: 1.08.11_1.05_23dimethylbutane--carbon_dioxide geometry: NCIA_D442x10:1.08.11_105 reference_value: -1.735 group: HBCNO tags: "C-O,C1-O2,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.11 23dimethylbutane--carbon_dioxide 1.10 curve: 1.08.11 curve_name: 23dimethylbutane--carbon_dioxide curve_x: 1.10 shortname: 1.08.11_1.10_23dimethylbutane--carbon_dioxide geometry: NCIA_D442x10:1.08.11_110 reference_value: -1.571 group: HBCNO tags: "C-O,C1-O2,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.11 23dimethylbutane--carbon_dioxide 1.25 curve: 1.08.11 curve_name: 23dimethylbutane--carbon_dioxide curve_x: 1.25 shortname: 1.08.11_1.25_23dimethylbutane--carbon_dioxide geometry: NCIA_D442x10:1.08.11_125 reference_value: -1.014 group: HBCNO tags: "C-O,C1-O2,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.11 23dimethylbutane--carbon_dioxide 1.50 curve: 1.08.11 curve_name: 23dimethylbutane--carbon_dioxide curve_x: 1.50 shortname: 1.08.11_1.50_23dimethylbutane--carbon_dioxide geometry: NCIA_D442x10:1.08.11_150 reference_value: -0.431 group: HBCNO tags: "C-O,C1-O2,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.11 23dimethylbutane--carbon_dioxide 2.00 curve: 1.08.11 curve_name: 23dimethylbutane--carbon_dioxide curve_x: 2.00 shortname: 1.08.11_2.00_23dimethylbutane--carbon_dioxide geometry: NCIA_D442x10:1.08.11_200 reference_value: -0.093 group: HBCNO tags: "C-O,C1-O2,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.16 pentane--dimethylether 0.80 curve: 1.08.16 curve_name: pentane--dimethylether curve_x: 0.80 shortname: 1.08.16_0.80_pentane--dimethylether geometry: NCIA_D442x10:1.08.16_080 reference_value: -0.425 group: HBCNO tags: "C-O,C1-O1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.16 pentane--dimethylether 0.85 curve: 1.08.16 curve_name: pentane--dimethylether curve_x: 0.85 shortname: 1.08.16_0.85_pentane--dimethylether geometry: NCIA_D442x10:1.08.16_085 reference_value: -1.271 group: HBCNO tags: "C-O,C1-O1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.16 pentane--dimethylether 0.90 curve: 1.08.16 curve_name: pentane--dimethylether curve_x: 0.90 shortname: 1.08.16_0.90_pentane--dimethylether geometry: NCIA_D442x10:1.08.16_090 reference_value: -1.725 group: HBCNO tags: "C-O,C1-O1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.16 pentane--dimethylether 0.95 curve: 1.08.16 curve_name: pentane--dimethylether curve_x: 0.95 shortname: 1.08.16_0.95_pentane--dimethylether geometry: NCIA_D442x10:1.08.16_095 reference_value: -1.922 group: HBCNO tags: "C-O,C1-O1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.16 pentane--dimethylether 1.00 curve: 1.08.16 curve_name: pentane--dimethylether curve_x: 1.00 shortname: 1.08.16_1.00_pentane--dimethylether geometry: NCIA_D442x10:1.08.16_100 reference_value: -1.953 group: HBCNO tags: "C-O,C1-O1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.16 pentane--dimethylether 1.05 curve: 1.08.16 curve_name: pentane--dimethylether curve_x: 1.05 shortname: 1.08.16_1.05_pentane--dimethylether geometry: NCIA_D442x10:1.08.16_105 reference_value: -1.883 group: HBCNO tags: "C-O,C1-O1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.16 pentane--dimethylether 1.10 curve: 1.08.16 curve_name: pentane--dimethylether curve_x: 1.10 shortname: 1.08.16_1.10_pentane--dimethylether geometry: NCIA_D442x10:1.08.16_110 reference_value: -1.757 group: HBCNO tags: "C-O,C1-O1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.16 pentane--dimethylether 1.25 curve: 1.08.16 curve_name: pentane--dimethylether curve_x: 1.25 shortname: 1.08.16_1.25_pentane--dimethylether geometry: NCIA_D442x10:1.08.16_125 reference_value: -1.281 group: HBCNO tags: "C-O,C1-O1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.16 pentane--dimethylether 1.50 curve: 1.08.16 curve_name: pentane--dimethylether curve_x: 1.50 shortname: 1.08.16_1.50_pentane--dimethylether geometry: NCIA_D442x10:1.08.16_150 reference_value: -0.661 group: HBCNO tags: "C-O,C1-O1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.16 pentane--dimethylether 2.00 curve: 1.08.16 curve_name: pentane--dimethylether curve_x: 2.00 shortname: 1.08.16_2.00_pentane--dimethylether geometry: NCIA_D442x10:1.08.16_200 reference_value: -0.179 group: HBCNO tags: "C-O,C1-O1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.20 benzene--dimethylether 0.80 curve: 1.08.20 curve_name: benzene--dimethylether curve_x: 0.80 shortname: 1.08.20_0.80_benzene--dimethylether geometry: NCIA_D442x10:1.08.20_080 reference_value: 0.459 group: HBCNO tags: "C-O,C0-O1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.20 benzene--dimethylether 0.85 curve: 1.08.20 curve_name: benzene--dimethylether curve_x: 0.85 shortname: 1.08.20_0.85_benzene--dimethylether geometry: NCIA_D442x10:1.08.20_085 reference_value: -1.349 group: HBCNO tags: "C-O,C0-O1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.20 benzene--dimethylether 0.90 curve: 1.08.20 curve_name: benzene--dimethylether curve_x: 0.90 shortname: 1.08.20_0.90_benzene--dimethylether geometry: NCIA_D442x10:1.08.20_090 reference_value: -2.296 group: HBCNO tags: "C-O,C0-O1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.20 benzene--dimethylether 0.95 curve: 1.08.20 curve_name: benzene--dimethylether curve_x: 0.95 shortname: 1.08.20_0.95_benzene--dimethylether geometry: NCIA_D442x10:1.08.20_095 reference_value: -2.704 group: HBCNO tags: "C-O,C0-O1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.20 benzene--dimethylether 1.00 curve: 1.08.20 curve_name: benzene--dimethylether curve_x: 1.00 shortname: 1.08.20_1.00_benzene--dimethylether geometry: NCIA_D442x10:1.08.20_100 reference_value: -2.787 group: HBCNO tags: "C-O,C0-O1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.20 benzene--dimethylether 1.05 curve: 1.08.20 curve_name: benzene--dimethylether curve_x: 1.05 shortname: 1.08.20_1.05_benzene--dimethylether geometry: NCIA_D442x10:1.08.20_105 reference_value: -2.684 group: HBCNO tags: "C-O,C0-O1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.20 benzene--dimethylether 1.10 curve: 1.08.20 curve_name: benzene--dimethylether curve_x: 1.10 shortname: 1.08.20_1.10_benzene--dimethylether geometry: NCIA_D442x10:1.08.20_110 reference_value: -2.485 group: HBCNO tags: "C-O,C0-O1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.20 benzene--dimethylether 1.25 curve: 1.08.20 curve_name: benzene--dimethylether curve_x: 1.25 shortname: 1.08.20_1.25_benzene--dimethylether geometry: NCIA_D442x10:1.08.20_125 reference_value: -1.751 group: HBCNO tags: "C-O,C0-O1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.20 benzene--dimethylether 1.50 curve: 1.08.20 curve_name: benzene--dimethylether curve_x: 1.50 shortname: 1.08.20_1.50_benzene--dimethylether geometry: NCIA_D442x10:1.08.20_150 reference_value: -0.868 group: HBCNO tags: "C-O,C0-O1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.20 benzene--dimethylether 2.00 curve: 1.08.20 curve_name: benzene--dimethylether curve_x: 2.00 shortname: 1.08.20_2.00_benzene--dimethylether geometry: NCIA_D442x10:1.08.20_200 reference_value: -0.240 group: HBCNO tags: "C-O,C0-O1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.25 cyclohexane--dimethylperoxide 0.80 curve: 1.08.25 curve_name: cyclohexane--dimethylperoxide curve_x: 0.80 shortname: 1.08.25_0.80_cyclohexane--dimethylperoxide geometry: NCIA_D442x10:1.08.25_080 reference_value: -0.176 group: HBCNO tags: "C-O,C1c-O1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.25 cyclohexane--dimethylperoxide 0.85 curve: 1.08.25 curve_name: cyclohexane--dimethylperoxide curve_x: 0.85 shortname: 1.08.25_0.85_cyclohexane--dimethylperoxide geometry: NCIA_D442x10:1.08.25_085 reference_value: -1.701 group: HBCNO tags: "C-O,C1c-O1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.25 cyclohexane--dimethylperoxide 0.90 curve: 1.08.25 curve_name: cyclohexane--dimethylperoxide curve_x: 0.90 shortname: 1.08.25_0.90_cyclohexane--dimethylperoxide geometry: NCIA_D442x10:1.08.25_090 reference_value: -2.473 group: HBCNO tags: "C-O,C1c-O1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.25 cyclohexane--dimethylperoxide 0.95 curve: 1.08.25 curve_name: cyclohexane--dimethylperoxide curve_x: 0.95 shortname: 1.08.25_0.95_cyclohexane--dimethylperoxide geometry: NCIA_D442x10:1.08.25_095 reference_value: -2.775 group: HBCNO tags: "C-O,C1c-O1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.25 cyclohexane--dimethylperoxide 1.00 curve: 1.08.25 curve_name: cyclohexane--dimethylperoxide curve_x: 1.00 shortname: 1.08.25_1.00_cyclohexane--dimethylperoxide geometry: NCIA_D442x10:1.08.25_100 reference_value: -2.798 group: HBCNO tags: "C-O,C1c-O1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.25 cyclohexane--dimethylperoxide 1.05 curve: 1.08.25 curve_name: cyclohexane--dimethylperoxide curve_x: 1.05 shortname: 1.08.25_1.05_cyclohexane--dimethylperoxide geometry: NCIA_D442x10:1.08.25_105 reference_value: -2.663 group: HBCNO tags: "C-O,C1c-O1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.25 cyclohexane--dimethylperoxide 1.10 curve: 1.08.25 curve_name: cyclohexane--dimethylperoxide curve_x: 1.10 shortname: 1.08.25_1.10_cyclohexane--dimethylperoxide geometry: NCIA_D442x10:1.08.25_110 reference_value: -2.448 group: HBCNO tags: "C-O,C1c-O1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.25 cyclohexane--dimethylperoxide 1.25 curve: 1.08.25 curve_name: cyclohexane--dimethylperoxide curve_x: 1.25 shortname: 1.08.25_1.25_cyclohexane--dimethylperoxide geometry: NCIA_D442x10:1.08.25_125 reference_value: -1.712 group: HBCNO tags: "C-O,C1c-O1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.25 cyclohexane--dimethylperoxide 1.50 curve: 1.08.25 curve_name: cyclohexane--dimethylperoxide curve_x: 1.50 shortname: 1.08.25_1.50_cyclohexane--dimethylperoxide geometry: NCIA_D442x10:1.08.25_150 reference_value: -0.845 group: HBCNO tags: "C-O,C1c-O1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.25 cyclohexane--dimethylperoxide 2.00 curve: 1.08.25 curve_name: cyclohexane--dimethylperoxide curve_x: 2.00 shortname: 1.08.25_2.00_cyclohexane--dimethylperoxide geometry: NCIA_D442x10:1.08.25_200 reference_value: -0.225 group: HBCNO tags: "C-O,C1c-O1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.27 butadinene--dimethylperoxide 0.80 curve: 1.08.27 curve_name: butadinene--dimethylperoxide curve_x: 0.80 shortname: 1.08.27_0.80_butadinene--dimethylperoxide geometry: NCIA_D442x10:1.08.27_080 reference_value: -0.073 group: HBCNO tags: "C-O,C2-O1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.27 butadinene--dimethylperoxide 0.85 curve: 1.08.27 curve_name: butadinene--dimethylperoxide curve_x: 0.85 shortname: 1.08.27_0.85_butadinene--dimethylperoxide geometry: NCIA_D442x10:1.08.27_085 reference_value: -1.826 group: HBCNO tags: "C-O,C2-O1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.27 butadinene--dimethylperoxide 0.90 curve: 1.08.27 curve_name: butadinene--dimethylperoxide curve_x: 0.90 shortname: 1.08.27_0.90_butadinene--dimethylperoxide geometry: NCIA_D442x10:1.08.27_090 reference_value: -2.780 group: HBCNO tags: "C-O,C2-O1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.27 butadinene--dimethylperoxide 0.95 curve: 1.08.27 curve_name: butadinene--dimethylperoxide curve_x: 0.95 shortname: 1.08.27_0.95_butadinene--dimethylperoxide geometry: NCIA_D442x10:1.08.27_095 reference_value: -3.214 group: HBCNO tags: "C-O,C2-O1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.27 butadinene--dimethylperoxide 1.00 curve: 1.08.27 curve_name: butadinene--dimethylperoxide curve_x: 1.00 shortname: 1.08.27_1.00_butadinene--dimethylperoxide geometry: NCIA_D442x10:1.08.27_100 reference_value: -3.320 group: HBCNO tags: "C-O,C2-O1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.27 butadinene--dimethylperoxide 1.05 curve: 1.08.27 curve_name: butadinene--dimethylperoxide curve_x: 1.05 shortname: 1.08.27_1.05_butadinene--dimethylperoxide geometry: NCIA_D442x10:1.08.27_105 reference_value: -3.230 group: HBCNO tags: "C-O,C2-O1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.27 butadinene--dimethylperoxide 1.10 curve: 1.08.27 curve_name: butadinene--dimethylperoxide curve_x: 1.10 shortname: 1.08.27_1.10_butadinene--dimethylperoxide geometry: NCIA_D442x10:1.08.27_110 reference_value: -3.030 group: HBCNO tags: "C-O,C2-O1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.27 butadinene--dimethylperoxide 1.25 curve: 1.08.27 curve_name: butadinene--dimethylperoxide curve_x: 1.25 shortname: 1.08.27_1.25_butadinene--dimethylperoxide geometry: NCIA_D442x10:1.08.27_125 reference_value: -2.229 group: HBCNO tags: "C-O,C2-O1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.27 butadinene--dimethylperoxide 1.50 curve: 1.08.27 curve_name: butadinene--dimethylperoxide curve_x: 1.50 shortname: 1.08.27_1.50_butadinene--dimethylperoxide geometry: NCIA_D442x10:1.08.27_150 reference_value: -1.167 group: HBCNO tags: "C-O,C2-O1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.27 butadinene--dimethylperoxide 2.00 curve: 1.08.27 curve_name: butadinene--dimethylperoxide curve_x: 2.00 shortname: 1.08.27_2.00_butadinene--dimethylperoxide geometry: NCIA_D442x10:1.08.27_200 reference_value: -0.329 group: HBCNO tags: "C-O,C2-O1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.31 butadyine--dimethylperoxide 0.80 curve: 1.08.31 curve_name: butadyine--dimethylperoxide curve_x: 0.80 shortname: 1.08.31_0.80_butadyine--dimethylperoxide geometry: NCIA_D442x10:1.08.31_080 reference_value: 0.446 group: HBCNO tags: "C-O,C3-O1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.31 butadyine--dimethylperoxide 0.85 curve: 1.08.31 curve_name: butadyine--dimethylperoxide curve_x: 0.85 shortname: 1.08.31_0.85_butadyine--dimethylperoxide geometry: NCIA_D442x10:1.08.31_085 reference_value: -0.984 group: HBCNO tags: "C-O,C3-O1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.31 butadyine--dimethylperoxide 0.90 curve: 1.08.31 curve_name: butadyine--dimethylperoxide curve_x: 0.90 shortname: 1.08.31_0.90_butadyine--dimethylperoxide geometry: NCIA_D442x10:1.08.31_090 reference_value: -1.716 group: HBCNO tags: "C-O,C3-O1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.31 butadyine--dimethylperoxide 0.95 curve: 1.08.31 curve_name: butadyine--dimethylperoxide curve_x: 0.95 shortname: 1.08.31_0.95_butadyine--dimethylperoxide geometry: NCIA_D442x10:1.08.31_095 reference_value: -2.016 group: HBCNO tags: "C-O,C3-O1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.31 butadyine--dimethylperoxide 1.00 curve: 1.08.31 curve_name: butadyine--dimethylperoxide curve_x: 1.00 shortname: 1.08.31_1.00_butadyine--dimethylperoxide geometry: NCIA_D442x10:1.08.31_100 reference_value: -2.061 group: HBCNO tags: "C-O,C3-O1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.31 butadyine--dimethylperoxide 1.05 curve: 1.08.31 curve_name: butadyine--dimethylperoxide curve_x: 1.05 shortname: 1.08.31_1.05_butadyine--dimethylperoxide geometry: NCIA_D442x10:1.08.31_105 reference_value: -1.964 group: HBCNO tags: "C-O,C3-O1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.31 butadyine--dimethylperoxide 1.10 curve: 1.08.31 curve_name: butadyine--dimethylperoxide curve_x: 1.10 shortname: 1.08.31_1.10_butadyine--dimethylperoxide geometry: NCIA_D442x10:1.08.31_110 reference_value: -1.794 group: HBCNO tags: "C-O,C3-O1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.31 butadyine--dimethylperoxide 1.25 curve: 1.08.31 curve_name: butadyine--dimethylperoxide curve_x: 1.25 shortname: 1.08.31_1.25_butadyine--dimethylperoxide geometry: NCIA_D442x10:1.08.31_125 reference_value: -1.203 group: HBCNO tags: "C-O,C3-O1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.31 butadyine--dimethylperoxide 1.50 curve: 1.08.31 curve_name: butadyine--dimethylperoxide curve_x: 1.50 shortname: 1.08.31_1.50_butadyine--dimethylperoxide geometry: NCIA_D442x10:1.08.31_150 reference_value: -0.534 group: HBCNO tags: "C-O,C3-O1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.31 butadyine--dimethylperoxide 2.00 curve: 1.08.31 curve_name: butadyine--dimethylperoxide curve_x: 2.00 shortname: 1.08.31_2.00_butadyine--dimethylperoxide geometry: NCIA_D442x10:1.08.31_200 reference_value: -0.115 group: HBCNO tags: "C-O,C3-O1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.33 neopentane--trioxane 0.80 curve: 1.08.33 curve_name: neopentane--trioxane curve_x: 0.80 shortname: 1.08.33_0.80_neopentane--trioxane geometry: NCIA_D442x10:1.08.33_080 reference_value: 1.645 group: HBCNO tags: "C-O,C1n-O1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.33 neopentane--trioxane 0.85 curve: 1.08.33 curve_name: neopentane--trioxane curve_x: 0.85 shortname: 1.08.33_0.85_neopentane--trioxane geometry: NCIA_D442x10:1.08.33_085 reference_value: -0.733 group: HBCNO tags: "C-O,C1n-O1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.33 neopentane--trioxane 0.90 curve: 1.08.33 curve_name: neopentane--trioxane curve_x: 0.90 shortname: 1.08.33_0.90_neopentane--trioxane geometry: NCIA_D442x10:1.08.33_090 reference_value: -1.997 group: HBCNO tags: "C-O,C1n-O1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.33 neopentane--trioxane 0.95 curve: 1.08.33 curve_name: neopentane--trioxane curve_x: 0.95 shortname: 1.08.33_0.95_neopentane--trioxane geometry: NCIA_D442x10:1.08.33_095 reference_value: -2.578 group: HBCNO tags: "C-O,C1n-O1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.33 neopentane--trioxane 1.00 curve: 1.08.33 curve_name: neopentane--trioxane curve_x: 1.00 shortname: 1.08.33_1.00_neopentane--trioxane geometry: NCIA_D442x10:1.08.33_100 reference_value: -2.754 group: HBCNO tags: "C-O,C1n-O1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.33 neopentane--trioxane 1.05 curve: 1.08.33 curve_name: neopentane--trioxane curve_x: 1.05 shortname: 1.08.33_1.05_neopentane--trioxane geometry: NCIA_D442x10:1.08.33_105 reference_value: -2.699 group: HBCNO tags: "C-O,C1n-O1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.33 neopentane--trioxane 1.10 curve: 1.08.33 curve_name: neopentane--trioxane curve_x: 1.10 shortname: 1.08.33_1.10_neopentane--trioxane geometry: NCIA_D442x10:1.08.33_110 reference_value: -2.523 group: HBCNO tags: "C-O,C1n-O1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.33 neopentane--trioxane 1.25 curve: 1.08.33 curve_name: neopentane--trioxane curve_x: 1.25 shortname: 1.08.33_1.25_neopentane--trioxane geometry: NCIA_D442x10:1.08.33_125 reference_value: -1.805 group: HBCNO tags: "C-O,C1n-O1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.33 neopentane--trioxane 1.50 curve: 1.08.33 curve_name: neopentane--trioxane curve_x: 1.50 shortname: 1.08.33_1.50_neopentane--trioxane geometry: NCIA_D442x10:1.08.33_150 reference_value: -0.911 group: HBCNO tags: "C-O,C1n-O1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.33 neopentane--trioxane 2.00 curve: 1.08.33 curve_name: neopentane--trioxane curve_x: 2.00 shortname: 1.08.33_2.00_neopentane--trioxane geometry: NCIA_D442x10:1.08.33_200 reference_value: -0.258 group: HBCNO tags: "C-O,C1n-O1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.37 neopentane--carbon_dioxide 0.80 curve: 1.08.37 curve_name: neopentane--carbon_dioxide curve_x: 0.80 shortname: 1.08.37_0.80_neopentane--carbon_dioxide geometry: NCIA_D442x10:1.08.37_080 reference_value: 1.168 group: HBCNO tags: "C-O,C1n-O2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.37 neopentane--carbon_dioxide 0.85 curve: 1.08.37 curve_name: neopentane--carbon_dioxide curve_x: 0.85 shortname: 1.08.37_0.85_neopentane--carbon_dioxide geometry: NCIA_D442x10:1.08.37_085 reference_value: -0.550 group: HBCNO tags: "C-O,C1n-O2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.37 neopentane--carbon_dioxide 0.90 curve: 1.08.37 curve_name: neopentane--carbon_dioxide curve_x: 0.90 shortname: 1.08.37_0.90_neopentane--carbon_dioxide geometry: NCIA_D442x10:1.08.37_090 reference_value: -1.422 group: HBCNO tags: "C-O,C1n-O2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.37 neopentane--carbon_dioxide 0.95 curve: 1.08.37 curve_name: neopentane--carbon_dioxide curve_x: 0.95 shortname: 1.08.37_0.95_neopentane--carbon_dioxide geometry: NCIA_D442x10:1.08.37_095 reference_value: -1.779 group: HBCNO tags: "C-O,C1n-O2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.37 neopentane--carbon_dioxide 1.00 curve: 1.08.37 curve_name: neopentane--carbon_dioxide curve_x: 1.00 shortname: 1.08.37_1.00_neopentane--carbon_dioxide geometry: NCIA_D442x10:1.08.37_100 reference_value: -1.841 group: HBCNO tags: "C-O,C1n-O2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.37 neopentane--carbon_dioxide 1.05 curve: 1.08.37 curve_name: neopentane--carbon_dioxide curve_x: 1.05 shortname: 1.08.37_1.05_neopentane--carbon_dioxide geometry: NCIA_D442x10:1.08.37_105 reference_value: -1.744 group: HBCNO tags: "C-O,C1n-O2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.37 neopentane--carbon_dioxide 1.10 curve: 1.08.37 curve_name: neopentane--carbon_dioxide curve_x: 1.10 shortname: 1.08.37_1.10_neopentane--carbon_dioxide geometry: NCIA_D442x10:1.08.37_110 reference_value: -1.574 group: HBCNO tags: "C-O,C1n-O2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.37 neopentane--carbon_dioxide 1.25 curve: 1.08.37 curve_name: neopentane--carbon_dioxide curve_x: 1.25 shortname: 1.08.37_1.25_neopentane--carbon_dioxide geometry: NCIA_D442x10:1.08.37_125 reference_value: -1.004 group: HBCNO tags: "C-O,C1n-O2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.37 neopentane--carbon_dioxide 1.50 curve: 1.08.37 curve_name: neopentane--carbon_dioxide curve_x: 1.50 shortname: 1.08.37_1.50_neopentane--carbon_dioxide geometry: NCIA_D442x10:1.08.37_150 reference_value: -0.420 group: HBCNO tags: "C-O,C1n-O2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.37 neopentane--carbon_dioxide 2.00 curve: 1.08.37 curve_name: neopentane--carbon_dioxide curve_x: 2.00 shortname: 1.08.37_2.00_neopentane--carbon_dioxide geometry: NCIA_D442x10:1.08.37_200 reference_value: -0.089 group: HBCNO tags: "C-O,C1n-O2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.39 cyclopentadiene--carbon_dioxide 0.80 curve: 1.08.39 curve_name: cyclopentadiene--carbon_dioxide curve_x: 0.80 shortname: 1.08.39_0.80_cyclopentadiene--carbon_dioxide geometry: NCIA_D442x10:1.08.39_080 reference_value: 0.954 group: HBCNO tags: "C-O,C2-O2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.39 cyclopentadiene--carbon_dioxide 0.85 curve: 1.08.39 curve_name: cyclopentadiene--carbon_dioxide curve_x: 0.85 shortname: 1.08.39_0.85_cyclopentadiene--carbon_dioxide geometry: NCIA_D442x10:1.08.39_085 reference_value: -1.559 group: HBCNO tags: "C-O,C2-O2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.39 cyclopentadiene--carbon_dioxide 0.90 curve: 1.08.39 curve_name: cyclopentadiene--carbon_dioxide curve_x: 0.90 shortname: 1.08.39_0.90_cyclopentadiene--carbon_dioxide geometry: NCIA_D442x10:1.08.39_090 reference_value: -2.799 group: HBCNO tags: "C-O,C2-O2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.39 cyclopentadiene--carbon_dioxide 0.95 curve: 1.08.39 curve_name: cyclopentadiene--carbon_dioxide curve_x: 0.95 shortname: 1.08.39_0.95_cyclopentadiene--carbon_dioxide geometry: NCIA_D442x10:1.08.39_095 reference_value: -3.278 group: HBCNO tags: "C-O,C2-O2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.39 cyclopentadiene--carbon_dioxide 1.00 curve: 1.08.39 curve_name: cyclopentadiene--carbon_dioxide curve_x: 1.00 shortname: 1.08.39_1.00_cyclopentadiene--carbon_dioxide geometry: NCIA_D442x10:1.08.39_100 reference_value: -3.323 group: HBCNO tags: "C-O,C2-O2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.39 cyclopentadiene--carbon_dioxide 1.05 curve: 1.08.39 curve_name: cyclopentadiene--carbon_dioxide curve_x: 1.05 shortname: 1.08.39_1.05_cyclopentadiene--carbon_dioxide geometry: NCIA_D442x10:1.08.39_105 reference_value: -3.137 group: HBCNO tags: "C-O,C2-O2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.39 cyclopentadiene--carbon_dioxide 1.10 curve: 1.08.39 curve_name: cyclopentadiene--carbon_dioxide curve_x: 1.10 shortname: 1.08.39_1.10_cyclopentadiene--carbon_dioxide geometry: NCIA_D442x10:1.08.39_110 reference_value: -2.843 group: HBCNO tags: "C-O,C2-O2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.39 cyclopentadiene--carbon_dioxide 1.25 curve: 1.08.39 curve_name: cyclopentadiene--carbon_dioxide curve_x: 1.25 shortname: 1.08.39_1.25_cyclopentadiene--carbon_dioxide geometry: NCIA_D442x10:1.08.39_125 reference_value: -1.887 group: HBCNO tags: "C-O,C2-O2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.39 cyclopentadiene--carbon_dioxide 1.50 curve: 1.08.39 curve_name: cyclopentadiene--carbon_dioxide curve_x: 1.50 shortname: 1.08.39_1.50_cyclopentadiene--carbon_dioxide geometry: NCIA_D442x10:1.08.39_150 reference_value: -0.865 group: HBCNO tags: "C-O,C2-O2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.39 cyclopentadiene--carbon_dioxide 2.00 curve: 1.08.39 curve_name: cyclopentadiene--carbon_dioxide curve_x: 2.00 shortname: 1.08.39_2.00_cyclopentadiene--carbon_dioxide geometry: NCIA_D442x10:1.08.39_200 reference_value: -0.216 group: HBCNO tags: "C-O,C2-O2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.03 propene--borazine 0.80 curve: 1.09.03 curve_name: propene--borazine curve_x: 0.80 shortname: 1.09.03_0.80_propene--borazine geometry: NCIA_D442x10:1.09.03_080 reference_value: 1.545 group: HBCNO tags: "C-B,C2-B0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.03 propene--borazine 0.85 curve: 1.09.03 curve_name: propene--borazine curve_x: 0.85 shortname: 1.09.03_0.85_propene--borazine geometry: NCIA_D442x10:1.09.03_085 reference_value: -0.394 group: HBCNO tags: "C-B,C2-B0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.03 propene--borazine 0.90 curve: 1.09.03 curve_name: propene--borazine curve_x: 0.90 shortname: 1.09.03_0.90_propene--borazine geometry: NCIA_D442x10:1.09.03_090 reference_value: -1.443 group: HBCNO tags: "C-B,C2-B0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.03 propene--borazine 0.95 curve: 1.09.03 curve_name: propene--borazine curve_x: 0.95 shortname: 1.09.03_0.95_propene--borazine geometry: NCIA_D442x10:1.09.03_095 reference_value: -1.931 group: HBCNO tags: "C-B,C2-B0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.03 propene--borazine 1.00 curve: 1.09.03 curve_name: propene--borazine curve_x: 1.00 shortname: 1.09.03_1.00_propene--borazine geometry: NCIA_D442x10:1.09.03_100 reference_value: -2.080 group: HBCNO tags: "C-B,C2-B0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.03 propene--borazine 1.05 curve: 1.09.03 curve_name: propene--borazine curve_x: 1.05 shortname: 1.09.03_1.05_propene--borazine geometry: NCIA_D442x10:1.09.03_105 reference_value: -2.035 group: HBCNO tags: "C-B,C2-B0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.03 propene--borazine 1.10 curve: 1.09.03 curve_name: propene--borazine curve_x: 1.10 shortname: 1.09.03_1.10_propene--borazine geometry: NCIA_D442x10:1.09.03_110 reference_value: -1.885 group: HBCNO tags: "C-B,C2-B0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.03 propene--borazine 1.25 curve: 1.09.03 curve_name: propene--borazine curve_x: 1.25 shortname: 1.09.03_1.25_propene--borazine geometry: NCIA_D442x10:1.09.03_125 reference_value: -1.277 group: HBCNO tags: "C-B,C2-B0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.03 propene--borazine 1.50 curve: 1.09.03 curve_name: propene--borazine curve_x: 1.50 shortname: 1.09.03_1.50_propene--borazine geometry: NCIA_D442x10:1.09.03_150 reference_value: -0.554 group: HBCNO tags: "C-B,C2-B0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.03 propene--borazine 2.00 curve: 1.09.03 curve_name: propene--borazine curve_x: 2.00 shortname: 1.09.03_2.00_propene--borazine geometry: NCIA_D442x10:1.09.03_200 reference_value: -0.106 group: HBCNO tags: "C-B,C2-B0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.06 butadinene--diborane 0.80 curve: 1.09.06 curve_name: butadinene--diborane curve_x: 0.80 shortname: 1.09.06_0.80_butadinene--diborane geometry: NCIA_D442x10:1.09.06_080 reference_value: 0.916 group: HBCNO tags: "C-B,C2-B,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.06 butadinene--diborane 0.85 curve: 1.09.06 curve_name: butadinene--diborane curve_x: 0.85 shortname: 1.09.06_0.85_butadinene--diborane geometry: NCIA_D442x10:1.09.06_085 reference_value: -0.924 group: HBCNO tags: "C-B,C2-B,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.06 butadinene--diborane 0.90 curve: 1.09.06 curve_name: butadinene--diborane curve_x: 0.90 shortname: 1.09.06_0.90_butadinene--diborane geometry: NCIA_D442x10:1.09.06_090 reference_value: -1.931 group: HBCNO tags: "C-B,C2-B,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.06 butadinene--diborane 0.95 curve: 1.09.06 curve_name: butadinene--diborane curve_x: 0.95 shortname: 1.09.06_0.95_butadinene--diborane geometry: NCIA_D442x10:1.09.06_095 reference_value: -2.402 group: HBCNO tags: "C-B,C2-B,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.06 butadinene--diborane 1.00 curve: 1.09.06 curve_name: butadinene--diborane curve_x: 1.00 shortname: 1.09.06_1.00_butadinene--diborane geometry: NCIA_D442x10:1.09.06_100 reference_value: -2.544 group: HBCNO tags: "C-B,C2-B,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.06 butadinene--diborane 1.05 curve: 1.09.06 curve_name: butadinene--diborane curve_x: 1.05 shortname: 1.09.06_1.05_butadinene--diborane geometry: NCIA_D442x10:1.09.06_105 reference_value: -2.489 group: HBCNO tags: "C-B,C2-B,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.06 butadinene--diborane 1.10 curve: 1.09.06 curve_name: butadinene--diborane curve_x: 1.10 shortname: 1.09.06_1.10_butadinene--diborane geometry: NCIA_D442x10:1.09.06_110 reference_value: -2.330 group: HBCNO tags: "C-B,C2-B,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.06 butadinene--diborane 1.25 curve: 1.09.06 curve_name: butadinene--diborane curve_x: 1.25 shortname: 1.09.06_1.25_butadinene--diborane geometry: NCIA_D442x10:1.09.06_125 reference_value: -1.669 group: HBCNO tags: "C-B,C2-B,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.06 butadinene--diborane 1.50 curve: 1.09.06 curve_name: butadinene--diborane curve_x: 1.50 shortname: 1.09.06_1.50_butadinene--diborane geometry: NCIA_D442x10:1.09.06_150 reference_value: -0.836 group: HBCNO tags: "C-B,C2-B,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.06 butadinene--diborane 2.00 curve: 1.09.06 curve_name: butadinene--diborane curve_x: 2.00 shortname: 1.09.06_2.00_butadinene--diborane geometry: NCIA_D442x10:1.09.06_200 reference_value: -0.235 group: HBCNO tags: "C-B,C2-B,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.13 butadyine--diborane 0.80 curve: 1.09.13 curve_name: butadyine--diborane curve_x: 0.80 shortname: 1.09.13_0.80_butadyine--diborane geometry: NCIA_D442x10:1.09.13_080 reference_value: 0.879 group: HBCNO tags: "C-B,C3-B,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.13 butadyine--diborane 0.85 curve: 1.09.13 curve_name: butadyine--diborane curve_x: 0.85 shortname: 1.09.13_0.85_butadyine--diborane geometry: NCIA_D442x10:1.09.13_085 reference_value: -0.754 group: HBCNO tags: "C-B,C3-B,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.13 butadyine--diborane 0.90 curve: 1.09.13 curve_name: butadyine--diborane curve_x: 0.90 shortname: 1.09.13_0.90_butadyine--diborane geometry: NCIA_D442x10:1.09.13_090 reference_value: -1.615 group: HBCNO tags: "C-B,C3-B,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.13 butadyine--diborane 0.95 curve: 1.09.13 curve_name: butadyine--diborane curve_x: 0.95 shortname: 1.09.13_0.95_butadyine--diborane geometry: NCIA_D442x10:1.09.13_095 reference_value: -1.998 group: HBCNO tags: "C-B,C3-B,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.13 butadyine--diborane 1.00 curve: 1.09.13 curve_name: butadyine--diborane curve_x: 1.00 shortname: 1.09.13_1.00_butadyine--diborane geometry: NCIA_D442x10:1.09.13_100 reference_value: -2.095 group: HBCNO tags: "C-B,C3-B,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.13 butadyine--diborane 1.05 curve: 1.09.13 curve_name: butadyine--diborane curve_x: 1.05 shortname: 1.09.13_1.05_butadyine--diborane geometry: NCIA_D442x10:1.09.13_105 reference_value: -2.031 group: HBCNO tags: "C-B,C3-B,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.13 butadyine--diborane 1.10 curve: 1.09.13 curve_name: butadyine--diborane curve_x: 1.10 shortname: 1.09.13_1.10_butadyine--diborane geometry: NCIA_D442x10:1.09.13_110 reference_value: -1.884 group: HBCNO tags: "C-B,C3-B,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.13 butadyine--diborane 1.25 curve: 1.09.13 curve_name: butadyine--diborane curve_x: 1.25 shortname: 1.09.13_1.25_butadyine--diborane geometry: NCIA_D442x10:1.09.13_125 reference_value: -1.325 group: HBCNO tags: "C-B,C3-B,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.13 butadyine--diborane 1.50 curve: 1.09.13 curve_name: butadyine--diborane curve_x: 1.50 shortname: 1.09.13_1.50_butadyine--diborane geometry: NCIA_D442x10:1.09.13_150 reference_value: -0.661 group: HBCNO tags: "C-B,C3-B,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.13 butadyine--diborane 2.00 curve: 1.09.13 curve_name: butadyine--diborane curve_x: 2.00 shortname: 1.09.13_2.00_butadyine--diborane geometry: NCIA_D442x10:1.09.13_200 reference_value: -0.194 group: HBCNO tags: "C-B,C3-B,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.16 toluene--borazine 0.80 curve: 1.09.16 curve_name: toluene--borazine curve_x: 0.80 shortname: 1.09.16_0.80_toluene--borazine geometry: NCIA_D442x10:1.09.16_080 reference_value: 3.660 group: HBCNO tags: "C-B,C0-B0,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.16 toluene--borazine 0.85 curve: 1.09.16 curve_name: toluene--borazine curve_x: 0.85 shortname: 1.09.16_0.85_toluene--borazine geometry: NCIA_D442x10:1.09.16_085 reference_value: -0.758 group: HBCNO tags: "C-B,C0-B0,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.16 toluene--borazine 0.90 curve: 1.09.16 curve_name: toluene--borazine curve_x: 0.90 shortname: 1.09.16_0.90_toluene--borazine geometry: NCIA_D442x10:1.09.16_090 reference_value: -3.074 group: HBCNO tags: "C-B,C0-B0,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.16 toluene--borazine 0.95 curve: 1.09.16 curve_name: toluene--borazine curve_x: 0.95 shortname: 1.09.16_0.95_toluene--borazine geometry: NCIA_D442x10:1.09.16_095 reference_value: -4.106 group: HBCNO tags: "C-B,C0-B0,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.16 toluene--borazine 1.00 curve: 1.09.16 curve_name: toluene--borazine curve_x: 1.00 shortname: 1.09.16_1.00_toluene--borazine geometry: NCIA_D442x10:1.09.16_100 reference_value: -4.382 group: HBCNO tags: "C-B,C0-B0,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.16 toluene--borazine 1.05 curve: 1.09.16 curve_name: toluene--borazine curve_x: 1.05 shortname: 1.09.16_1.05_toluene--borazine geometry: NCIA_D442x10:1.09.16_105 reference_value: -4.238 group: HBCNO tags: "C-B,C0-B0,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.16 toluene--borazine 1.10 curve: 1.09.16 curve_name: toluene--borazine curve_x: 1.10 shortname: 1.09.16_1.10_toluene--borazine geometry: NCIA_D442x10:1.09.16_110 reference_value: -3.885 group: HBCNO tags: "C-B,C0-B0,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.16 toluene--borazine 1.25 curve: 1.09.16 curve_name: toluene--borazine curve_x: 1.25 shortname: 1.09.16_1.25_toluene--borazine geometry: NCIA_D442x10:1.09.16_125 reference_value: -2.562 group: HBCNO tags: "C-B,C0-B0,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.16 toluene--borazine 1.50 curve: 1.09.16 curve_name: toluene--borazine curve_x: 1.50 shortname: 1.09.16_1.50_toluene--borazine geometry: NCIA_D442x10:1.09.16_150 reference_value: -1.097 group: HBCNO tags: "C-B,C0-B0,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.16 toluene--borazine 2.00 curve: 1.09.16 curve_name: toluene--borazine curve_x: 2.00 shortname: 1.09.16_2.00_toluene--borazine geometry: NCIA_D442x10:1.09.16_200 reference_value: -0.232 group: HBCNO tags: "C-B,C0-B0,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.21 naphthalene--nidopentaborane 0.80 curve: 1.09.21 curve_name: naphthalene--nidopentaborane curve_x: 0.80 shortname: 1.09.21_0.80_naphthalene--nidopentaborane geometry: NCIA_D442x10:1.09.21_080 reference_value: 2.154 group: HBCNO tags: "C-B,C0-B,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.21 naphthalene--nidopentaborane 0.85 curve: 1.09.21 curve_name: naphthalene--nidopentaborane curve_x: 0.85 shortname: 1.09.21_0.85_naphthalene--nidopentaborane geometry: NCIA_D442x10:1.09.21_085 reference_value: -1.120 group: HBCNO tags: "C-B,C0-B,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.21 naphthalene--nidopentaborane 0.90 curve: 1.09.21 curve_name: naphthalene--nidopentaborane curve_x: 0.90 shortname: 1.09.21_0.90_naphthalene--nidopentaborane geometry: NCIA_D442x10:1.09.21_090 reference_value: -2.833 group: HBCNO tags: "C-B,C0-B,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.21 naphthalene--nidopentaborane 0.95 curve: 1.09.21 curve_name: naphthalene--nidopentaborane curve_x: 0.95 shortname: 1.09.21_0.95_naphthalene--nidopentaborane geometry: NCIA_D442x10:1.09.21_095 reference_value: -3.578 group: HBCNO tags: "C-B,C0-B,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.21 naphthalene--nidopentaborane 1.00 curve: 1.09.21 curve_name: naphthalene--nidopentaborane curve_x: 1.00 shortname: 1.09.21_1.00_naphthalene--nidopentaborane geometry: NCIA_D442x10:1.09.21_100 reference_value: -3.749 group: HBCNO tags: "C-B,C0-B,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.21 naphthalene--nidopentaborane 1.05 curve: 1.09.21 curve_name: naphthalene--nidopentaborane curve_x: 1.05 shortname: 1.09.21_1.05_naphthalene--nidopentaborane geometry: NCIA_D442x10:1.09.21_105 reference_value: -3.598 group: HBCNO tags: "C-B,C0-B,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.21 naphthalene--nidopentaborane 1.10 curve: 1.09.21 curve_name: naphthalene--nidopentaborane curve_x: 1.10 shortname: 1.09.21_1.10_naphthalene--nidopentaborane geometry: NCIA_D442x10:1.09.21_110 reference_value: -3.285 group: HBCNO tags: "C-B,C0-B,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.21 naphthalene--nidopentaborane 1.25 curve: 1.09.21 curve_name: naphthalene--nidopentaborane curve_x: 1.25 shortname: 1.09.21_1.25_naphthalene--nidopentaborane geometry: NCIA_D442x10:1.09.21_125 reference_value: -2.152 group: HBCNO tags: "C-B,C0-B,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.21 naphthalene--nidopentaborane 1.50 curve: 1.09.21 curve_name: naphthalene--nidopentaborane curve_x: 1.50 shortname: 1.09.21_1.50_naphthalene--nidopentaborane geometry: NCIA_D442x10:1.09.21_150 reference_value: -0.893 group: HBCNO tags: "C-B,C0-B,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.21 naphthalene--nidopentaborane 2.00 curve: 1.09.21 curve_name: naphthalene--nidopentaborane curve_x: 2.00 shortname: 1.09.21_2.00_naphthalene--nidopentaborane geometry: NCIA_D442x10:1.09.21_200 reference_value: -0.140 group: HBCNO tags: "C-B,C0-B,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.24 ethane--nidopentaborane 0.80 curve: 1.09.24 curve_name: ethane--nidopentaborane curve_x: 0.80 shortname: 1.09.24_0.80_ethane--nidopentaborane geometry: NCIA_D442x10:1.09.24_080 reference_value: 0.526 group: HBCNO tags: "C-B,C1-B,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.24 ethane--nidopentaborane 0.85 curve: 1.09.24 curve_name: ethane--nidopentaborane curve_x: 0.85 shortname: 1.09.24_0.85_ethane--nidopentaborane geometry: NCIA_D442x10:1.09.24_085 reference_value: -0.827 group: HBCNO tags: "C-B,C1-B,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.24 ethane--nidopentaborane 0.90 curve: 1.09.24 curve_name: ethane--nidopentaborane curve_x: 0.90 shortname: 1.09.24_0.90_ethane--nidopentaborane geometry: NCIA_D442x10:1.09.24_090 reference_value: -1.553 group: HBCNO tags: "C-B,C1-B,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.24 ethane--nidopentaborane 0.95 curve: 1.09.24 curve_name: ethane--nidopentaborane curve_x: 0.95 shortname: 1.09.24_0.95_ethane--nidopentaborane geometry: NCIA_D442x10:1.09.24_095 reference_value: -1.882 group: HBCNO tags: "C-B,C1-B,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.24 ethane--nidopentaborane 1.00 curve: 1.09.24 curve_name: ethane--nidopentaborane curve_x: 1.00 shortname: 1.09.24_1.00_ethane--nidopentaborane geometry: NCIA_D442x10:1.09.24_100 reference_value: -1.965 group: HBCNO tags: "C-B,C1-B,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.24 ethane--nidopentaborane 1.05 curve: 1.09.24 curve_name: ethane--nidopentaborane curve_x: 1.05 shortname: 1.09.24_1.05_ethane--nidopentaborane geometry: NCIA_D442x10:1.09.24_105 reference_value: -1.906 group: HBCNO tags: "C-B,C1-B,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.24 ethane--nidopentaborane 1.10 curve: 1.09.24 curve_name: ethane--nidopentaborane curve_x: 1.10 shortname: 1.09.24_1.10_ethane--nidopentaborane geometry: NCIA_D442x10:1.09.24_110 reference_value: -1.771 group: HBCNO tags: "C-B,C1-B,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.24 ethane--nidopentaborane 1.25 curve: 1.09.24 curve_name: ethane--nidopentaborane curve_x: 1.25 shortname: 1.09.24_1.25_ethane--nidopentaborane geometry: NCIA_D442x10:1.09.24_125 reference_value: -1.247 group: HBCNO tags: "C-B,C1-B,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.24 ethane--nidopentaborane 1.50 curve: 1.09.24 curve_name: ethane--nidopentaborane curve_x: 1.50 shortname: 1.09.24_1.50_ethane--nidopentaborane geometry: NCIA_D442x10:1.09.24_150 reference_value: -0.602 group: HBCNO tags: "C-B,C1-B,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.24 ethane--nidopentaborane 2.00 curve: 1.09.24 curve_name: ethane--nidopentaborane curve_x: 2.00 shortname: 1.09.24_2.00_ethane--nidopentaborane geometry: NCIA_D442x10:1.09.24_200 reference_value: -0.152 group: HBCNO tags: "C-B,C1-B,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.25 cyclopentane--borazine 0.80 curve: 1.09.25 curve_name: cyclopentane--borazine curve_x: 0.80 shortname: 1.09.25_0.80_cyclopentane--borazine geometry: NCIA_D442x10:1.09.25_080 reference_value: 1.714 group: HBCNO tags: "C-B,C1c-B0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.25 cyclopentane--borazine 0.85 curve: 1.09.25 curve_name: cyclopentane--borazine curve_x: 0.85 shortname: 1.09.25_0.85_cyclopentane--borazine geometry: NCIA_D442x10:1.09.25_085 reference_value: -0.832 group: HBCNO tags: "C-B,C1c-B0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.25 cyclopentane--borazine 0.90 curve: 1.09.25 curve_name: cyclopentane--borazine curve_x: 0.90 shortname: 1.09.25_0.90_cyclopentane--borazine geometry: NCIA_D442x10:1.09.25_090 reference_value: -2.207 group: HBCNO tags: "C-B,C1c-B0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.25 cyclopentane--borazine 0.95 curve: 1.09.25 curve_name: cyclopentane--borazine curve_x: 0.95 shortname: 1.09.25_0.95_cyclopentane--borazine geometry: NCIA_D442x10:1.09.25_095 reference_value: -2.845 group: HBCNO tags: "C-B,C1c-B0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.25 cyclopentane--borazine 1.00 curve: 1.09.25 curve_name: cyclopentane--borazine curve_x: 1.00 shortname: 1.09.25_1.00_cyclopentane--borazine geometry: NCIA_D442x10:1.09.25_100 reference_value: -3.037 group: HBCNO tags: "C-B,C1c-B0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.25 cyclopentane--borazine 1.05 curve: 1.09.25 curve_name: cyclopentane--borazine curve_x: 1.05 shortname: 1.09.25_1.05_cyclopentane--borazine geometry: NCIA_D442x10:1.09.25_105 reference_value: -2.972 group: HBCNO tags: "C-B,C1c-B0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.25 cyclopentane--borazine 1.10 curve: 1.09.25 curve_name: cyclopentane--borazine curve_x: 1.10 shortname: 1.09.25_1.10_cyclopentane--borazine geometry: NCIA_D442x10:1.09.25_110 reference_value: -2.770 group: HBCNO tags: "C-B,C1c-B0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.25 cyclopentane--borazine 1.25 curve: 1.09.25 curve_name: cyclopentane--borazine curve_x: 1.25 shortname: 1.09.25_1.25_cyclopentane--borazine geometry: NCIA_D442x10:1.09.25_125 reference_value: -1.944 group: HBCNO tags: "C-B,C1c-B0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.25 cyclopentane--borazine 1.50 curve: 1.09.25 curve_name: cyclopentane--borazine curve_x: 1.50 shortname: 1.09.25_1.50_cyclopentane--borazine geometry: NCIA_D442x10:1.09.25_150 reference_value: -0.929 group: HBCNO tags: "C-B,C1c-B0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.25 cyclopentane--borazine 2.00 curve: 1.09.25 curve_name: cyclopentane--borazine curve_x: 2.00 shortname: 1.09.25_2.00_cyclopentane--borazine geometry: NCIA_D442x10:1.09.25_200 reference_value: -0.231 group: HBCNO tags: "C-B,C1c-B0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.28 cyclopentane--diborane 0.80 curve: 1.09.28 curve_name: cyclopentane--diborane curve_x: 0.80 shortname: 1.09.28_0.80_cyclopentane--diborane geometry: NCIA_D442x10:1.09.28_080 reference_value: -0.406 group: HBCNO tags: "C-B,C1c-B,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.28 cyclopentane--diborane 0.85 curve: 1.09.28 curve_name: cyclopentane--diborane curve_x: 0.85 shortname: 1.09.28_0.85_cyclopentane--diborane geometry: NCIA_D442x10:1.09.28_085 reference_value: -1.434 group: HBCNO tags: "C-B,C1c-B,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.28 cyclopentane--diborane 0.90 curve: 1.09.28 curve_name: cyclopentane--diborane curve_x: 0.90 shortname: 1.09.28_0.90_cyclopentane--diborane geometry: NCIA_D442x10:1.09.28_090 reference_value: -1.983 group: HBCNO tags: "C-B,C1c-B,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.28 cyclopentane--diborane 0.95 curve: 1.09.28 curve_name: cyclopentane--diborane curve_x: 0.95 shortname: 1.09.28_0.95_cyclopentane--diborane geometry: NCIA_D442x10:1.09.28_095 reference_value: -2.217 group: HBCNO tags: "C-B,C1c-B,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.28 cyclopentane--diborane 1.00 curve: 1.09.28 curve_name: cyclopentane--diborane curve_x: 1.00 shortname: 1.09.28_1.00_cyclopentane--diborane geometry: NCIA_D442x10:1.09.28_100 reference_value: -2.248 group: HBCNO tags: "C-B,C1c-B,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.28 cyclopentane--diborane 1.05 curve: 1.09.28 curve_name: cyclopentane--diborane curve_x: 1.05 shortname: 1.09.28_1.05_cyclopentane--diborane geometry: NCIA_D442x10:1.09.28_105 reference_value: -2.158 group: HBCNO tags: "C-B,C1c-B,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.28 cyclopentane--diborane 1.10 curve: 1.09.28 curve_name: cyclopentane--diborane curve_x: 1.10 shortname: 1.09.28_1.10_cyclopentane--diborane geometry: NCIA_D442x10:1.09.28_110 reference_value: -2.000 group: HBCNO tags: "C-B,C1c-B,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.28 cyclopentane--diborane 1.25 curve: 1.09.28 curve_name: cyclopentane--diborane curve_x: 1.25 shortname: 1.09.28_1.25_cyclopentane--diborane geometry: NCIA_D442x10:1.09.28_125 reference_value: -1.420 group: HBCNO tags: "C-B,C1c-B,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.28 cyclopentane--diborane 1.50 curve: 1.09.28 curve_name: cyclopentane--diborane curve_x: 1.50 shortname: 1.09.28_1.50_cyclopentane--diborane geometry: NCIA_D442x10:1.09.28_150 reference_value: -0.693 group: HBCNO tags: "C-B,C1c-B,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.28 cyclopentane--diborane 2.00 curve: 1.09.28 curve_name: cyclopentane--diborane curve_x: 2.00 shortname: 1.09.28_2.00_cyclopentane--diborane geometry: NCIA_D442x10:1.09.28_200 reference_value: -0.169 group: HBCNO tags: "C-B,C1c-B,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.29 pentane--borazine 0.80 curve: 1.09.29 curve_name: pentane--borazine curve_x: 0.80 shortname: 1.09.29_0.80_pentane--borazine geometry: NCIA_D442x10:1.09.29_080 reference_value: 2.423 group: HBCNO tags: "C-B,C1-B0,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.29 pentane--borazine 0.85 curve: 1.09.29 curve_name: pentane--borazine curve_x: 0.85 shortname: 1.09.29_0.85_pentane--borazine geometry: NCIA_D442x10:1.09.29_085 reference_value: -0.827 group: HBCNO tags: "C-B,C1-B0,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.29 pentane--borazine 0.90 curve: 1.09.29 curve_name: pentane--borazine curve_x: 0.90 shortname: 1.09.29_0.90_pentane--borazine geometry: NCIA_D442x10:1.09.29_090 reference_value: -2.531 group: HBCNO tags: "C-B,C1-B0,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.29 pentane--borazine 0.95 curve: 1.09.29 curve_name: pentane--borazine curve_x: 0.95 shortname: 1.09.29_0.95_pentane--borazine geometry: NCIA_D442x10:1.09.29_095 reference_value: -3.291 group: HBCNO tags: "C-B,C1-B0,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.29 pentane--borazine 1.00 curve: 1.09.29 curve_name: pentane--borazine curve_x: 1.00 shortname: 1.09.29_1.00_pentane--borazine geometry: NCIA_D442x10:1.09.29_100 reference_value: -3.496 group: HBCNO tags: "C-B,C1-B0,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.29 pentane--borazine 1.05 curve: 1.09.29 curve_name: pentane--borazine curve_x: 1.05 shortname: 1.09.29_1.05_pentane--borazine geometry: NCIA_D442x10:1.09.29_105 reference_value: -3.391 group: HBCNO tags: "C-B,C1-B0,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.29 pentane--borazine 1.10 curve: 1.09.29 curve_name: pentane--borazine curve_x: 1.10 shortname: 1.09.29_1.10_pentane--borazine geometry: NCIA_D442x10:1.09.29_110 reference_value: -3.128 group: HBCNO tags: "C-B,C1-B0,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.29 pentane--borazine 1.25 curve: 1.09.29 curve_name: pentane--borazine curve_x: 1.25 shortname: 1.09.29_1.25_pentane--borazine geometry: NCIA_D442x10:1.09.29_125 reference_value: -2.129 group: HBCNO tags: "C-B,C1-B0,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.29 pentane--borazine 1.50 curve: 1.09.29 curve_name: pentane--borazine curve_x: 1.50 shortname: 1.09.29_1.50_pentane--borazine geometry: NCIA_D442x10:1.09.29_150 reference_value: -0.976 group: HBCNO tags: "C-B,C1-B0,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.29 pentane--borazine 2.00 curve: 1.09.29 curve_name: pentane--borazine curve_x: 2.00 shortname: 1.09.29_2.00_pentane--borazine geometry: NCIA_D442x10:1.09.29_200 reference_value: -0.231 group: HBCNO tags: "C-B,C1-B0,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.32 neohexane--borazine 0.80 curve: 1.09.32 curve_name: neohexane--borazine curve_x: 0.80 shortname: 1.09.32_0.80_neohexane--borazine geometry: NCIA_D442x10:1.09.32_080 reference_value: 1.614 group: HBCNO tags: "C-B,C1n-B0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.32 neohexane--borazine 0.85 curve: 1.09.32 curve_name: neohexane--borazine curve_x: 0.85 shortname: 1.09.32_0.85_neohexane--borazine geometry: NCIA_D442x10:1.09.32_085 reference_value: -0.871 group: HBCNO tags: "C-B,C1n-B0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.32 neohexane--borazine 0.90 curve: 1.09.32 curve_name: neohexane--borazine curve_x: 0.90 shortname: 1.09.32_0.90_neohexane--borazine geometry: NCIA_D442x10:1.09.32_090 reference_value: -2.209 group: HBCNO tags: "C-B,C1n-B0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.32 neohexane--borazine 0.95 curve: 1.09.32 curve_name: neohexane--borazine curve_x: 0.95 shortname: 1.09.32_0.95_neohexane--borazine geometry: NCIA_D442x10:1.09.32_095 reference_value: -2.824 group: HBCNO tags: "C-B,C1n-B0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.32 neohexane--borazine 1.00 curve: 1.09.32 curve_name: neohexane--borazine curve_x: 1.00 shortname: 1.09.32_1.00_neohexane--borazine geometry: NCIA_D442x10:1.09.32_100 reference_value: -3.001 group: HBCNO tags: "C-B,C1n-B0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.32 neohexane--borazine 1.05 curve: 1.09.32 curve_name: neohexane--borazine curve_x: 1.05 shortname: 1.09.32_1.05_neohexane--borazine geometry: NCIA_D442x10:1.09.32_105 reference_value: -2.926 group: HBCNO tags: "C-B,C1n-B0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.32 neohexane--borazine 1.10 curve: 1.09.32 curve_name: neohexane--borazine curve_x: 1.10 shortname: 1.09.32_1.10_neohexane--borazine geometry: NCIA_D442x10:1.09.32_110 reference_value: -2.719 group: HBCNO tags: "C-B,C1n-B0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.32 neohexane--borazine 1.25 curve: 1.09.32 curve_name: neohexane--borazine curve_x: 1.25 shortname: 1.09.32_1.25_neohexane--borazine geometry: NCIA_D442x10:1.09.32_125 reference_value: -1.890 group: HBCNO tags: "C-B,C1n-B0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.32 neohexane--borazine 1.50 curve: 1.09.32 curve_name: neohexane--borazine curve_x: 1.50 shortname: 1.09.32_1.50_neohexane--borazine geometry: NCIA_D442x10:1.09.32_150 reference_value: -0.890 group: HBCNO tags: "C-B,C1n-B0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.32 neohexane--borazine 2.00 curve: 1.09.32 curve_name: neohexane--borazine curve_x: 2.00 shortname: 1.09.32_2.00_neohexane--borazine geometry: NCIA_D442x10:1.09.32_200 reference_value: -0.218 group: HBCNO tags: "C-B,C1n-B0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.34 neopentane--diborane 0.80 curve: 1.09.34 curve_name: neopentane--diborane curve_x: 0.80 shortname: 1.09.34_0.80_neopentane--diborane geometry: NCIA_D442x10:1.09.34_080 reference_value: 0.243 group: HBCNO tags: "C-B,C1n-B,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.34 neopentane--diborane 0.85 curve: 1.09.34 curve_name: neopentane--diborane curve_x: 0.85 shortname: 1.09.34_0.85_neopentane--diborane geometry: NCIA_D442x10:1.09.34_085 reference_value: -0.709 group: HBCNO tags: "C-B,C1n-B,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.34 neopentane--diborane 0.90 curve: 1.09.34 curve_name: neopentane--diborane curve_x: 0.90 shortname: 1.09.34_0.90_neopentane--diborane geometry: NCIA_D442x10:1.09.34_090 reference_value: -1.234 group: HBCNO tags: "C-B,C1n-B,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.34 neopentane--diborane 0.95 curve: 1.09.34 curve_name: neopentane--diborane curve_x: 0.95 shortname: 1.09.34_0.95_neopentane--diborane geometry: NCIA_D442x10:1.09.34_095 reference_value: -1.477 group: HBCNO tags: "C-B,C1n-B,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.34 neopentane--diborane 1.00 curve: 1.09.34 curve_name: neopentane--diborane curve_x: 1.00 shortname: 1.09.34_1.00_neopentane--diborane geometry: NCIA_D442x10:1.09.34_100 reference_value: -1.543 group: HBCNO tags: "C-B,C1n-B,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.34 neopentane--diborane 1.05 curve: 1.09.34 curve_name: neopentane--diborane curve_x: 1.05 shortname: 1.09.34_1.05_neopentane--diborane geometry: NCIA_D442x10:1.09.34_105 reference_value: -1.502 group: HBCNO tags: "C-B,C1n-B,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.34 neopentane--diborane 1.10 curve: 1.09.34 curve_name: neopentane--diborane curve_x: 1.10 shortname: 1.09.34_1.10_neopentane--diborane geometry: NCIA_D442x10:1.09.34_110 reference_value: -1.402 group: HBCNO tags: "C-B,C1n-B,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.34 neopentane--diborane 1.25 curve: 1.09.34 curve_name: neopentane--diborane curve_x: 1.25 shortname: 1.09.34_1.25_neopentane--diborane geometry: NCIA_D442x10:1.09.34_125 reference_value: -1.001 group: HBCNO tags: "C-B,C1n-B,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.34 neopentane--diborane 1.50 curve: 1.09.34 curve_name: neopentane--diborane curve_x: 1.50 shortname: 1.09.34_1.50_neopentane--diborane geometry: NCIA_D442x10:1.09.34_150 reference_value: -0.492 group: HBCNO tags: "C-B,C1n-B,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.34 neopentane--diborane 2.00 curve: 1.09.34 curve_name: neopentane--diborane curve_x: 2.00 shortname: 1.09.34_2.00_neopentane--diborane geometry: NCIA_D442x10:1.09.34_200 reference_value: -0.127 group: HBCNO tags: "C-B,C1n-B,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.35 butadyine--borazine 0.80 curve: 1.09.35 curve_name: butadyine--borazine curve_x: 0.80 shortname: 1.09.35_0.80_butadyine--borazine geometry: NCIA_D442x10:1.09.35_080 reference_value: 0.403 group: HBCNO tags: "C-B,C3-B0,scaling=0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.35 butadyine--borazine 0.85 curve: 1.09.35 curve_name: butadyine--borazine curve_x: 0.85 shortname: 1.09.35_0.85_butadyine--borazine geometry: NCIA_D442x10:1.09.35_085 reference_value: -0.989 group: HBCNO tags: "C-B,C3-B0,scaling=0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.35 butadyine--borazine 0.90 curve: 1.09.35 curve_name: butadyine--borazine curve_x: 0.90 shortname: 1.09.35_0.90_butadyine--borazine geometry: NCIA_D442x10:1.09.35_090 reference_value: -1.747 group: HBCNO tags: "C-B,C3-B0,scaling=0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.35 butadyine--borazine 0.95 curve: 1.09.35 curve_name: butadyine--borazine curve_x: 0.95 shortname: 1.09.35_0.95_butadyine--borazine geometry: NCIA_D442x10:1.09.35_095 reference_value: -2.099 group: HBCNO tags: "C-B,C3-B0,scaling=0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.35 butadyine--borazine 1.00 curve: 1.09.35 curve_name: butadyine--borazine curve_x: 1.00 shortname: 1.09.35_1.00_butadyine--borazine geometry: NCIA_D442x10:1.09.35_100 reference_value: -2.201 group: HBCNO tags: "C-B,C3-B0,scaling=1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.35 butadyine--borazine 1.05 curve: 1.09.35 curve_name: butadyine--borazine curve_x: 1.05 shortname: 1.09.35_1.05_butadyine--borazine geometry: NCIA_D442x10:1.09.35_105 reference_value: -2.152 group: HBCNO tags: "C-B,C3-B0,scaling=1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.35 butadyine--borazine 1.10 curve: 1.09.35 curve_name: butadyine--borazine curve_x: 1.10 shortname: 1.09.35_1.10_butadyine--borazine geometry: NCIA_D442x10:1.09.35_110 reference_value: -2.023 group: HBCNO tags: "C-B,C3-B0,scaling=1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.35 butadyine--borazine 1.25 curve: 1.09.35 curve_name: butadyine--borazine curve_x: 1.25 shortname: 1.09.35_1.25_butadyine--borazine geometry: NCIA_D442x10:1.09.35_125 reference_value: -1.491 group: HBCNO tags: "C-B,C3-B0,scaling=1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.35 butadyine--borazine 1.50 curve: 1.09.35 curve_name: butadyine--borazine curve_x: 1.50 shortname: 1.09.35_1.50_butadyine--borazine geometry: NCIA_D442x10:1.09.35_150 reference_value: -0.795 group: HBCNO tags: "C-B,C3-B0,scaling=1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.35 butadyine--borazine 2.00 curve: 1.09.35 curve_name: butadyine--borazine curve_x: 2.00 shortname: 1.09.35_2.00_butadyine--borazine geometry: NCIA_D442x10:1.09.35_200 reference_value: -0.251 group: HBCNO tags: "C-B,C3-B0,scaling=2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.01 135triazine--135triazine 0.80 curve: 1.10.01 curve_name: 135triazine--135triazine curve_x: 0.80 shortname: 1.10.01_0.80_135triazine--135triazine geometry: NCIA_D442x10:1.10.01_080 reference_value: 6.024 group: HBCNO tags: "N-N,N0-N0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.01 135triazine--135triazine 0.85 curve: 1.10.01 curve_name: 135triazine--135triazine curve_x: 0.85 shortname: 1.10.01_0.85_135triazine--135triazine geometry: NCIA_D442x10:1.10.01_085 reference_value: 0.069 group: HBCNO tags: "N-N,N0-N0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.01 135triazine--135triazine 0.90 curve: 1.10.01 curve_name: 135triazine--135triazine curve_x: 0.90 shortname: 1.10.01_0.90_135triazine--135triazine geometry: NCIA_D442x10:1.10.01_090 reference_value: -2.808 group: HBCNO tags: "N-N,N0-N0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.01 135triazine--135triazine 0.95 curve: 1.10.01 curve_name: 135triazine--135triazine curve_x: 0.95 shortname: 1.10.01_0.95_135triazine--135triazine geometry: NCIA_D442x10:1.10.01_095 reference_value: -3.943 group: HBCNO tags: "N-N,N0-N0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.01 135triazine--135triazine 1.00 curve: 1.10.01 curve_name: 135triazine--135triazine curve_x: 1.00 shortname: 1.10.01_1.00_135triazine--135triazine geometry: NCIA_D442x10:1.10.01_100 reference_value: -4.146 group: HBCNO tags: "N-N,N0-N0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.01 135triazine--135triazine 1.05 curve: 1.10.01 curve_name: 135triazine--135triazine curve_x: 1.05 shortname: 1.10.01_1.05_135triazine--135triazine geometry: NCIA_D442x10:1.10.01_105 reference_value: -3.888 group: HBCNO tags: "N-N,N0-N0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.01 135triazine--135triazine 1.10 curve: 1.10.01 curve_name: 135triazine--135triazine curve_x: 1.10 shortname: 1.10.01_1.10_135triazine--135triazine geometry: NCIA_D442x10:1.10.01_110 reference_value: -3.437 group: HBCNO tags: "N-N,N0-N0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.01 135triazine--135triazine 1.25 curve: 1.10.01 curve_name: 135triazine--135triazine curve_x: 1.25 shortname: 1.10.01_1.25_135triazine--135triazine geometry: NCIA_D442x10:1.10.01_125 reference_value: -2.039 group: HBCNO tags: "N-N,N0-N0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.01 135triazine--135triazine 1.50 curve: 1.10.01 curve_name: 135triazine--135triazine curve_x: 1.50 shortname: 1.10.01_1.50_135triazine--135triazine geometry: NCIA_D442x10:1.10.01_150 reference_value: -0.769 group: HBCNO tags: "N-N,N0-N0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.01 135triazine--135triazine 2.00 curve: 1.10.01 curve_name: 135triazine--135triazine curve_x: 2.00 shortname: 1.10.01_2.00_135triazine--135triazine geometry: NCIA_D442x10:1.10.01_200 reference_value: -0.143 group: HBCNO tags: "N-N,N0-N0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.02 135triazine--methylamine 0.80 curve: 1.10.02 curve_name: 135triazine--methylamine curve_x: 0.80 shortname: 1.10.02_0.80_135triazine--methylamine geometry: NCIA_D442x10:1.10.02_080 reference_value: 1.895 group: HBCNO tags: "N-N,N0-N1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.02 135triazine--methylamine 0.85 curve: 1.10.02 curve_name: 135triazine--methylamine curve_x: 0.85 shortname: 1.10.02_0.85_135triazine--methylamine geometry: NCIA_D442x10:1.10.02_085 reference_value: -0.423 group: HBCNO tags: "N-N,N0-N1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.02 135triazine--methylamine 0.90 curve: 1.10.02 curve_name: 135triazine--methylamine curve_x: 0.90 shortname: 1.10.02_0.90_135triazine--methylamine geometry: NCIA_D442x10:1.10.02_090 reference_value: -1.597 group: HBCNO tags: "N-N,N0-N1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.02 135triazine--methylamine 0.95 curve: 1.10.02 curve_name: 135triazine--methylamine curve_x: 0.95 shortname: 1.10.02_0.95_135triazine--methylamine geometry: NCIA_D442x10:1.10.02_095 reference_value: -2.089 group: HBCNO tags: "N-N,N0-N1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.02 135triazine--methylamine 1.00 curve: 1.10.02 curve_name: 135triazine--methylamine curve_x: 1.00 shortname: 1.10.02_1.00_135triazine--methylamine geometry: NCIA_D442x10:1.10.02_100 reference_value: -2.193 group: HBCNO tags: "N-N,N0-N1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.02 135triazine--methylamine 1.05 curve: 1.10.02 curve_name: 135triazine--methylamine curve_x: 1.05 shortname: 1.10.02_1.05_135triazine--methylamine geometry: NCIA_D442x10:1.10.02_105 reference_value: -2.090 group: HBCNO tags: "N-N,N0-N1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.02 135triazine--methylamine 1.10 curve: 1.10.02 curve_name: 135triazine--methylamine curve_x: 1.10 shortname: 1.10.02_1.10_135triazine--methylamine geometry: NCIA_D442x10:1.10.02_110 reference_value: -1.889 group: HBCNO tags: "N-N,N0-N1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.02 135triazine--methylamine 1.25 curve: 1.10.02 curve_name: 135triazine--methylamine curve_x: 1.25 shortname: 1.10.02_1.25_135triazine--methylamine geometry: NCIA_D442x10:1.10.02_125 reference_value: -1.202 group: HBCNO tags: "N-N,N0-N1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.02 135triazine--methylamine 1.50 curve: 1.10.02 curve_name: 135triazine--methylamine curve_x: 1.50 shortname: 1.10.02_1.50_135triazine--methylamine geometry: NCIA_D442x10:1.10.02_150 reference_value: -0.488 group: HBCNO tags: "N-N,N0-N1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.02 135triazine--methylamine 2.00 curve: 1.10.02 curve_name: 135triazine--methylamine curve_x: 2.00 shortname: 1.10.02_2.00_135triazine--methylamine geometry: NCIA_D442x10:1.10.02_200 reference_value: -0.090 group: HBCNO tags: "N-N,N0-N1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.03 135triazine--methylazide 0.80 curve: 1.10.03 curve_name: 135triazine--methylazide curve_x: 0.80 shortname: 1.10.03_0.80_135triazine--methylazide geometry: NCIA_D442x10:1.10.03_080 reference_value: 0.142 group: HBCNO tags: "N-N,N0-N2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.03 135triazine--methylazide 0.85 curve: 1.10.03 curve_name: 135triazine--methylazide curve_x: 0.85 shortname: 1.10.03_0.85_135triazine--methylazide geometry: NCIA_D442x10:1.10.03_085 reference_value: -2.239 group: HBCNO tags: "N-N,N0-N2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.03 135triazine--methylazide 0.90 curve: 1.10.03 curve_name: 135triazine--methylazide curve_x: 0.90 shortname: 1.10.03_0.90_135triazine--methylazide geometry: NCIA_D442x10:1.10.03_090 reference_value: -3.462 group: HBCNO tags: "N-N,N0-N2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.03 135triazine--methylazide 0.95 curve: 1.10.03 curve_name: 135triazine--methylazide curve_x: 0.95 shortname: 1.10.03_0.95_135triazine--methylazide geometry: NCIA_D442x10:1.10.03_095 reference_value: -3.959 group: HBCNO tags: "N-N,N0-N2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.03 135triazine--methylazide 1.00 curve: 1.10.03 curve_name: 135triazine--methylazide curve_x: 1.00 shortname: 1.10.03_1.00_135triazine--methylazide geometry: NCIA_D442x10:1.10.03_100 reference_value: -4.020 group: HBCNO tags: "N-N,N0-N2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.03 135triazine--methylazide 1.05 curve: 1.10.03 curve_name: 135triazine--methylazide curve_x: 1.05 shortname: 1.10.03_1.05_135triazine--methylazide geometry: NCIA_D442x10:1.10.03_105 reference_value: -3.835 group: HBCNO tags: "N-N,N0-N2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.03 135triazine--methylazide 1.10 curve: 1.10.03 curve_name: 135triazine--methylazide curve_x: 1.10 shortname: 1.10.03_1.10_135triazine--methylazide geometry: NCIA_D442x10:1.10.03_110 reference_value: -3.523 group: HBCNO tags: "N-N,N0-N2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.03 135triazine--methylazide 1.25 curve: 1.10.03 curve_name: 135triazine--methylazide curve_x: 1.25 shortname: 1.10.03_1.25_135triazine--methylazide geometry: NCIA_D442x10:1.10.03_125 reference_value: -2.445 group: HBCNO tags: "N-N,N0-N2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.03 135triazine--methylazide 1.50 curve: 1.10.03 curve_name: 135triazine--methylazide curve_x: 1.50 shortname: 1.10.03_1.50_135triazine--methylazide geometry: NCIA_D442x10:1.10.03_150 reference_value: -1.192 group: HBCNO tags: "N-N,N0-N2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.03 135triazine--methylazide 2.00 curve: 1.10.03 curve_name: 135triazine--methylazide curve_x: 2.00 shortname: 1.10.03_2.00_135triazine--methylazide geometry: NCIA_D442x10:1.10.03_200 reference_value: -0.319 group: HBCNO tags: "N-N,N0-N2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.05 135triazine--nitrogen 0.80 curve: 1.10.05 curve_name: 135triazine--nitrogen curve_x: 0.80 shortname: 1.10.05_0.80_135triazine--nitrogen geometry: NCIA_D442x10:1.10.05_080 reference_value: 2.828 group: HBCNO tags: "N-N,N0-N3,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.05 135triazine--nitrogen 0.85 curve: 1.10.05 curve_name: 135triazine--nitrogen curve_x: 0.85 shortname: 1.10.05_0.85_135triazine--nitrogen geometry: NCIA_D442x10:1.10.05_085 reference_value: 0.428 group: HBCNO tags: "N-N,N0-N3,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.05 135triazine--nitrogen 0.90 curve: 1.10.05 curve_name: 135triazine--nitrogen curve_x: 0.90 shortname: 1.10.05_0.90_135triazine--nitrogen geometry: NCIA_D442x10:1.10.05_090 reference_value: -0.745 group: HBCNO tags: "N-N,N0-N3,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.05 135triazine--nitrogen 0.95 curve: 1.10.05 curve_name: 135triazine--nitrogen curve_x: 0.95 shortname: 1.10.05_0.95_135triazine--nitrogen geometry: NCIA_D442x10:1.10.05_095 reference_value: -1.223 group: HBCNO tags: "N-N,N0-N3,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.05 135triazine--nitrogen 1.00 curve: 1.10.05 curve_name: 135triazine--nitrogen curve_x: 1.00 shortname: 1.10.05_1.00_135triazine--nitrogen geometry: NCIA_D442x10:1.10.05_100 reference_value: -1.331 group: HBCNO tags: "N-N,N0-N3,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.05 135triazine--nitrogen 1.05 curve: 1.10.05 curve_name: 135triazine--nitrogen curve_x: 1.05 shortname: 1.10.05_1.05_135triazine--nitrogen geometry: NCIA_D442x10:1.10.05_105 reference_value: -1.258 group: HBCNO tags: "N-N,N0-N3,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.05 135triazine--nitrogen 1.10 curve: 1.10.05 curve_name: 135triazine--nitrogen curve_x: 1.10 shortname: 1.10.05_1.10_135triazine--nitrogen geometry: NCIA_D442x10:1.10.05_110 reference_value: -1.110 group: HBCNO tags: "N-N,N0-N3,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.05 135triazine--nitrogen 1.25 curve: 1.10.05 curve_name: 135triazine--nitrogen curve_x: 1.25 shortname: 1.10.05_1.25_135triazine--nitrogen geometry: NCIA_D442x10:1.10.05_125 reference_value: -0.643 group: HBCNO tags: "N-N,N0-N3,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.05 135triazine--nitrogen 1.50 curve: 1.10.05 curve_name: 135triazine--nitrogen curve_x: 1.50 shortname: 1.10.05_1.50_135triazine--nitrogen geometry: NCIA_D442x10:1.10.05_150 reference_value: -0.234 group: HBCNO tags: "N-N,N0-N3,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.05 135triazine--nitrogen 2.00 curve: 1.10.05 curve_name: 135triazine--nitrogen curve_x: 2.00 shortname: 1.10.05_2.00_135triazine--nitrogen geometry: NCIA_D442x10:1.10.05_200 reference_value: -0.044 group: HBCNO tags: "N-N,N0-N3,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.07 124triazole--nitrogen 0.80 curve: 1.10.07 curve_name: 124triazole--nitrogen curve_x: 0.80 shortname: 1.10.07_0.80_124triazole--nitrogen geometry: NCIA_D442x10:1.10.07_080 reference_value: 3.232 group: HBCNO tags: "N-N,N2-N3,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.07 124triazole--nitrogen 0.85 curve: 1.10.07 curve_name: 124triazole--nitrogen curve_x: 0.85 shortname: 1.10.07_0.85_124triazole--nitrogen geometry: NCIA_D442x10:1.10.07_085 reference_value: 0.430 group: HBCNO tags: "N-N,N2-N3,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.07 124triazole--nitrogen 0.90 curve: 1.10.07 curve_name: 124triazole--nitrogen curve_x: 0.90 shortname: 1.10.07_0.90_124triazole--nitrogen geometry: NCIA_D442x10:1.10.07_090 reference_value: -0.904 group: HBCNO tags: "N-N,N2-N3,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.07 124triazole--nitrogen 0.95 curve: 1.10.07 curve_name: 124triazole--nitrogen curve_x: 0.95 shortname: 1.10.07_0.95_124triazole--nitrogen geometry: NCIA_D442x10:1.10.07_095 reference_value: -1.433 group: HBCNO tags: "N-N,N2-N3,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.07 124triazole--nitrogen 1.00 curve: 1.10.07 curve_name: 124triazole--nitrogen curve_x: 1.00 shortname: 1.10.07_1.00_124triazole--nitrogen geometry: NCIA_D442x10:1.10.07_100 reference_value: -1.545 group: HBCNO tags: "N-N,N2-N3,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.07 124triazole--nitrogen 1.05 curve: 1.10.07 curve_name: 124triazole--nitrogen curve_x: 1.05 shortname: 1.10.07_1.05_124triazole--nitrogen geometry: NCIA_D442x10:1.10.07_105 reference_value: -1.457 group: HBCNO tags: "N-N,N2-N3,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.07 124triazole--nitrogen 1.10 curve: 1.10.07 curve_name: 124triazole--nitrogen curve_x: 1.10 shortname: 1.10.07_1.10_124triazole--nitrogen geometry: NCIA_D442x10:1.10.07_110 reference_value: -1.290 group: HBCNO tags: "N-N,N2-N3,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.07 124triazole--nitrogen 1.25 curve: 1.10.07 curve_name: 124triazole--nitrogen curve_x: 1.25 shortname: 1.10.07_1.25_124triazole--nitrogen geometry: NCIA_D442x10:1.10.07_125 reference_value: -0.766 group: HBCNO tags: "N-N,N2-N3,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.07 124triazole--nitrogen 1.50 curve: 1.10.07 curve_name: 124triazole--nitrogen curve_x: 1.50 shortname: 1.10.07_1.50_124triazole--nitrogen geometry: NCIA_D442x10:1.10.07_150 reference_value: -0.300 group: HBCNO tags: "N-N,N2-N3,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.07 124triazole--nitrogen 2.00 curve: 1.10.07 curve_name: 124triazole--nitrogen curve_x: 2.00 shortname: 1.10.07_2.00_124triazole--nitrogen geometry: NCIA_D442x10:1.10.07_200 reference_value: -0.065 group: HBCNO tags: "N-N,N2-N3,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.10 diazomethane--nitrogen 0.80 curve: 1.10.10 curve_name: diazomethane--nitrogen curve_x: 0.80 shortname: 1.10.10_0.80_diazomethane--nitrogen geometry: NCIA_D442x10:1.10.10_080 reference_value: 1.090 group: HBCNO tags: "N-N,N3-N3,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.10 diazomethane--nitrogen 0.85 curve: 1.10.10 curve_name: diazomethane--nitrogen curve_x: 0.85 shortname: 1.10.10_0.85_diazomethane--nitrogen geometry: NCIA_D442x10:1.10.10_085 reference_value: -0.138 group: HBCNO tags: "N-N,N3-N3,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.10 diazomethane--nitrogen 0.90 curve: 1.10.10 curve_name: diazomethane--nitrogen curve_x: 0.90 shortname: 1.10.10_0.90_diazomethane--nitrogen geometry: NCIA_D442x10:1.10.10_090 reference_value: -0.748 group: HBCNO tags: "N-N,N3-N3,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.10 diazomethane--nitrogen 0.95 curve: 1.10.10 curve_name: diazomethane--nitrogen curve_x: 0.95 shortname: 1.10.10_0.95_diazomethane--nitrogen geometry: NCIA_D442x10:1.10.10_095 reference_value: -1.000 group: HBCNO tags: "N-N,N3-N3,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.10 diazomethane--nitrogen 1.00 curve: 1.10.10 curve_name: diazomethane--nitrogen curve_x: 1.00 shortname: 1.10.10_1.00_diazomethane--nitrogen geometry: NCIA_D442x10:1.10.10_100 reference_value: -1.054 group: HBCNO tags: "N-N,N3-N3,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.10 diazomethane--nitrogen 1.05 curve: 1.10.10 curve_name: diazomethane--nitrogen curve_x: 1.05 shortname: 1.10.10_1.05_diazomethane--nitrogen geometry: NCIA_D442x10:1.10.10_105 reference_value: -1.007 group: HBCNO tags: "N-N,N3-N3,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.10 diazomethane--nitrogen 1.10 curve: 1.10.10 curve_name: diazomethane--nitrogen curve_x: 1.10 shortname: 1.10.10_1.10_diazomethane--nitrogen geometry: NCIA_D442x10:1.10.10_110 reference_value: -0.913 group: HBCNO tags: "N-N,N3-N3,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.10 diazomethane--nitrogen 1.25 curve: 1.10.10 curve_name: diazomethane--nitrogen curve_x: 1.25 shortname: 1.10.10_1.25_diazomethane--nitrogen geometry: NCIA_D442x10:1.10.10_125 reference_value: -0.595 group: HBCNO tags: "N-N,N3-N3,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.10 diazomethane--nitrogen 1.50 curve: 1.10.10 curve_name: diazomethane--nitrogen curve_x: 1.50 shortname: 1.10.10_1.50_diazomethane--nitrogen geometry: NCIA_D442x10:1.10.10_150 reference_value: -0.270 group: HBCNO tags: "N-N,N3-N3,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.10 diazomethane--nitrogen 2.00 curve: 1.10.10 curve_name: diazomethane--nitrogen curve_x: 2.00 shortname: 1.10.10_2.00_diazomethane--nitrogen geometry: NCIA_D442x10:1.10.10_200 reference_value: -0.072 group: HBCNO tags: "N-N,N3-N3,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.11 methylamine--nitrogen 0.80 curve: 1.10.11 curve_name: methylamine--nitrogen curve_x: 0.80 shortname: 1.10.11_0.80_methylamine--nitrogen geometry: NCIA_D442x10:1.10.11_080 reference_value: 0.975 group: HBCNO tags: "N-N,N1-N3,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.11 methylamine--nitrogen 0.85 curve: 1.10.11 curve_name: methylamine--nitrogen curve_x: 0.85 shortname: 1.10.11_0.85_methylamine--nitrogen geometry: NCIA_D442x10:1.10.11_085 reference_value: -0.024 group: HBCNO tags: "N-N,N1-N3,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.11 methylamine--nitrogen 0.90 curve: 1.10.11 curve_name: methylamine--nitrogen curve_x: 0.90 shortname: 1.10.11_0.90_methylamine--nitrogen geometry: NCIA_D442x10:1.10.11_090 reference_value: -0.526 group: HBCNO tags: "N-N,N1-N3,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.11 methylamine--nitrogen 0.95 curve: 1.10.11 curve_name: methylamine--nitrogen curve_x: 0.95 shortname: 1.10.11_0.95_methylamine--nitrogen geometry: NCIA_D442x10:1.10.11_095 reference_value: -0.740 group: HBCNO tags: "N-N,N1-N3,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.11 methylamine--nitrogen 1.00 curve: 1.10.11 curve_name: methylamine--nitrogen curve_x: 1.00 shortname: 1.10.11_1.00_methylamine--nitrogen geometry: NCIA_D442x10:1.10.11_100 reference_value: -0.796 group: HBCNO tags: "N-N,N1-N3,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.11 methylamine--nitrogen 1.05 curve: 1.10.11 curve_name: methylamine--nitrogen curve_x: 1.05 shortname: 1.10.11_1.05_methylamine--nitrogen geometry: NCIA_D442x10:1.10.11_105 reference_value: -0.769 group: HBCNO tags: "N-N,N1-N3,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.11 methylamine--nitrogen 1.10 curve: 1.10.11 curve_name: methylamine--nitrogen curve_x: 1.10 shortname: 1.10.11_1.10_methylamine--nitrogen geometry: NCIA_D442x10:1.10.11_110 reference_value: -0.704 group: HBCNO tags: "N-N,N1-N3,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.11 methylamine--nitrogen 1.25 curve: 1.10.11 curve_name: methylamine--nitrogen curve_x: 1.25 shortname: 1.10.11_1.25_methylamine--nitrogen geometry: NCIA_D442x10:1.10.11_125 reference_value: -0.470 group: HBCNO tags: "N-N,N1-N3,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.11 methylamine--nitrogen 1.50 curve: 1.10.11 curve_name: methylamine--nitrogen curve_x: 1.50 shortname: 1.10.11_1.50_methylamine--nitrogen geometry: NCIA_D442x10:1.10.11_150 reference_value: -0.218 group: HBCNO tags: "N-N,N1-N3,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.11 methylamine--nitrogen 2.00 curve: 1.10.11 curve_name: methylamine--nitrogen curve_x: 2.00 shortname: 1.10.11_2.00_methylamine--nitrogen geometry: NCIA_D442x10:1.10.11_200 reference_value: -0.059 group: HBCNO tags: "N-N,N1-N3,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.03 135triazine--dimethylether 0.80 curve: 1.11.03 curve_name: 135triazine--dimethylether curve_x: 0.80 shortname: 1.11.03_0.80_135triazine--dimethylether geometry: NCIA_D442x10:1.11.03_080 reference_value: 3.530 group: HBCNO tags: "N-O,N0-O1,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.03 135triazine--dimethylether 0.85 curve: 1.11.03 curve_name: 135triazine--dimethylether curve_x: 0.85 shortname: 1.11.03_0.85_135triazine--dimethylether geometry: NCIA_D442x10:1.11.03_085 reference_value: -1.104 group: HBCNO tags: "N-O,N0-O1,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.03 135triazine--dimethylether 0.90 curve: 1.11.03 curve_name: 135triazine--dimethylether curve_x: 0.90 shortname: 1.11.03_0.90_135triazine--dimethylether geometry: NCIA_D442x10:1.11.03_090 reference_value: -3.279 group: HBCNO tags: "N-O,N0-O1,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.03 135triazine--dimethylether 0.95 curve: 1.11.03 curve_name: 135triazine--dimethylether curve_x: 0.95 shortname: 1.11.03_0.95_135triazine--dimethylether geometry: NCIA_D442x10:1.11.03_095 reference_value: -4.070 group: HBCNO tags: "N-O,N0-O1,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.03 135triazine--dimethylether 1.00 curve: 1.11.03 curve_name: 135triazine--dimethylether curve_x: 1.00 shortname: 1.11.03_1.00_135triazine--dimethylether geometry: NCIA_D442x10:1.11.03_100 reference_value: -4.124 group: HBCNO tags: "N-O,N0-O1,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.03 135triazine--dimethylether 1.05 curve: 1.11.03 curve_name: 135triazine--dimethylether curve_x: 1.05 shortname: 1.11.03_1.05_135triazine--dimethylether geometry: NCIA_D442x10:1.11.03_105 reference_value: -3.820 group: HBCNO tags: "N-O,N0-O1,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.03 135triazine--dimethylether 1.10 curve: 1.11.03 curve_name: 135triazine--dimethylether curve_x: 1.10 shortname: 1.11.03_1.10_135triazine--dimethylether geometry: NCIA_D442x10:1.11.03_110 reference_value: -3.370 group: HBCNO tags: "N-O,N0-O1,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.03 135triazine--dimethylether 1.25 curve: 1.11.03 curve_name: 135triazine--dimethylether curve_x: 1.25 shortname: 1.11.03_1.25_135triazine--dimethylether geometry: NCIA_D442x10:1.11.03_125 reference_value: -2.037 group: HBCNO tags: "N-O,N0-O1,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.03 135triazine--dimethylether 1.50 curve: 1.11.03 curve_name: 135triazine--dimethylether curve_x: 1.50 shortname: 1.11.03_1.50_135triazine--dimethylether geometry: NCIA_D442x10:1.11.03_150 reference_value: -0.811 group: HBCNO tags: "N-O,N0-O1,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.03 135triazine--dimethylether 2.00 curve: 1.11.03 curve_name: 135triazine--dimethylether curve_x: 2.00 shortname: 1.11.03_2.00_135triazine--dimethylether geometry: NCIA_D442x10:1.11.03_200 reference_value: -0.169 group: HBCNO tags: "N-O,N0-O1,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.04 nitrogen--dimethylether 0.80 curve: 1.11.04 curve_name: nitrogen--dimethylether curve_x: 0.80 shortname: 1.11.04_0.80_nitrogen--dimethylether geometry: NCIA_D442x10:1.11.04_080 reference_value: 1.644 group: HBCNO tags: "N-O,N3-O1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.04 nitrogen--dimethylether 0.85 curve: 1.11.04 curve_name: nitrogen--dimethylether curve_x: 0.85 shortname: 1.11.04_0.85_nitrogen--dimethylether geometry: NCIA_D442x10:1.11.04_085 reference_value: 0.024 group: HBCNO tags: "N-O,N3-O1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.04 nitrogen--dimethylether 0.90 curve: 1.11.04 curve_name: nitrogen--dimethylether curve_x: 0.90 shortname: 1.11.04_0.90_nitrogen--dimethylether geometry: NCIA_D442x10:1.11.04_090 reference_value: -0.761 group: HBCNO tags: "N-O,N3-O1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.04 nitrogen--dimethylether 0.95 curve: 1.11.04 curve_name: nitrogen--dimethylether curve_x: 0.95 shortname: 1.11.04_0.95_nitrogen--dimethylether geometry: NCIA_D442x10:1.11.04_095 reference_value: -1.077 group: HBCNO tags: "N-O,N3-O1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.04 nitrogen--dimethylether 1.00 curve: 1.11.04 curve_name: nitrogen--dimethylether curve_x: 1.00 shortname: 1.11.04_1.00_nitrogen--dimethylether geometry: NCIA_D442x10:1.11.04_100 reference_value: -1.144 group: HBCNO tags: "N-O,N3-O1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.04 nitrogen--dimethylether 1.05 curve: 1.11.04 curve_name: nitrogen--dimethylether curve_x: 1.05 shortname: 1.11.04_1.05_nitrogen--dimethylether geometry: NCIA_D442x10:1.11.04_105 reference_value: -1.085 group: HBCNO tags: "N-O,N3-O1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.04 nitrogen--dimethylether 1.10 curve: 1.11.04 curve_name: nitrogen--dimethylether curve_x: 1.10 shortname: 1.11.04_1.10_nitrogen--dimethylether geometry: NCIA_D442x10:1.11.04_110 reference_value: -0.971 group: HBCNO tags: "N-O,N3-O1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.04 nitrogen--dimethylether 1.25 curve: 1.11.04 curve_name: nitrogen--dimethylether curve_x: 1.25 shortname: 1.11.04_1.25_nitrogen--dimethylether geometry: NCIA_D442x10:1.11.04_125 reference_value: -0.602 group: HBCNO tags: "N-O,N3-O1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.04 nitrogen--dimethylether 1.50 curve: 1.11.04 curve_name: nitrogen--dimethylether curve_x: 1.50 shortname: 1.11.04_1.50_nitrogen--dimethylether geometry: NCIA_D442x10:1.11.04_150 reference_value: -0.245 group: HBCNO tags: "N-O,N3-O1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.04 nitrogen--dimethylether 2.00 curve: 1.11.04 curve_name: nitrogen--dimethylether curve_x: 2.00 shortname: 1.11.04_2.00_nitrogen--dimethylether geometry: NCIA_D442x10:1.11.04_200 reference_value: -0.054 group: HBCNO tags: "N-O,N3-O1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.09 nitrogen--carbon_dioxide 0.80 curve: 1.11.09 curve_name: nitrogen--carbon_dioxide curve_x: 0.80 shortname: 1.11.09_0.80_nitrogen--carbon_dioxide geometry: NCIA_D442x10:1.11.09_080 reference_value: 2.060 group: HBCNO tags: "N-O,N3-O2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.09 nitrogen--carbon_dioxide 0.85 curve: 1.11.09 curve_name: nitrogen--carbon_dioxide curve_x: 0.85 shortname: 1.11.09_0.85_nitrogen--carbon_dioxide geometry: NCIA_D442x10:1.11.09_085 reference_value: 0.309 group: HBCNO tags: "N-O,N3-O2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.09 nitrogen--carbon_dioxide 0.90 curve: 1.11.09 curve_name: nitrogen--carbon_dioxide curve_x: 0.90 shortname: 1.11.09_0.90_nitrogen--carbon_dioxide geometry: NCIA_D442x10:1.11.09_090 reference_value: -0.532 group: HBCNO tags: "N-O,N3-O2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.09 nitrogen--carbon_dioxide 0.95 curve: 1.11.09 curve_name: nitrogen--carbon_dioxide curve_x: 0.95 shortname: 1.11.09_0.95_nitrogen--carbon_dioxide geometry: NCIA_D442x10:1.11.09_095 reference_value: -0.870 group: HBCNO tags: "N-O,N3-O2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.09 nitrogen--carbon_dioxide 1.00 curve: 1.11.09 curve_name: nitrogen--carbon_dioxide curve_x: 1.00 shortname: 1.11.09_1.00_nitrogen--carbon_dioxide geometry: NCIA_D442x10:1.11.09_100 reference_value: -0.946 group: HBCNO tags: "N-O,N3-O2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.09 nitrogen--carbon_dioxide 1.05 curve: 1.11.09 curve_name: nitrogen--carbon_dioxide curve_x: 1.05 shortname: 1.11.09_1.05_nitrogen--carbon_dioxide geometry: NCIA_D442x10:1.11.09_105 reference_value: -0.895 group: HBCNO tags: "N-O,N3-O2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.09 nitrogen--carbon_dioxide 1.10 curve: 1.11.09 curve_name: nitrogen--carbon_dioxide curve_x: 1.10 shortname: 1.11.09_1.10_nitrogen--carbon_dioxide geometry: NCIA_D442x10:1.11.09_110 reference_value: -0.793 group: HBCNO tags: "N-O,N3-O2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.09 nitrogen--carbon_dioxide 1.25 curve: 1.11.09 curve_name: nitrogen--carbon_dioxide curve_x: 1.25 shortname: 1.11.09_1.25_nitrogen--carbon_dioxide geometry: NCIA_D442x10:1.11.09_125 reference_value: -0.470 group: HBCNO tags: "N-O,N3-O2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.09 nitrogen--carbon_dioxide 1.50 curve: 1.11.09 curve_name: nitrogen--carbon_dioxide curve_x: 1.50 shortname: 1.11.09_1.50_nitrogen--carbon_dioxide geometry: NCIA_D442x10:1.11.09_150 reference_value: -0.183 group: HBCNO tags: "N-O,N3-O2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.09 nitrogen--carbon_dioxide 2.00 curve: 1.11.09 curve_name: nitrogen--carbon_dioxide curve_x: 2.00 shortname: 1.11.09_2.00_nitrogen--carbon_dioxide geometry: NCIA_D442x10:1.11.09_200 reference_value: -0.039 group: HBCNO tags: "N-O,N3-O2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.11 methylamine--carbon_dioxide 0.80 curve: 1.11.11 curve_name: methylamine--carbon_dioxide curve_x: 0.80 shortname: 1.11.11_0.80_methylamine--carbon_dioxide geometry: NCIA_D442x10:1.11.11_080 reference_value: 1.237 group: HBCNO tags: "N-O,N1-O2,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.11 methylamine--carbon_dioxide 0.85 curve: 1.11.11 curve_name: methylamine--carbon_dioxide curve_x: 0.85 shortname: 1.11.11_0.85_methylamine--carbon_dioxide geometry: NCIA_D442x10:1.11.11_085 reference_value: -0.339 group: HBCNO tags: "N-O,N1-O2,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.11 methylamine--carbon_dioxide 0.90 curve: 1.11.11 curve_name: methylamine--carbon_dioxide curve_x: 0.90 shortname: 1.11.11_0.90_methylamine--carbon_dioxide geometry: NCIA_D442x10:1.11.11_090 reference_value: -1.110 group: HBCNO tags: "N-O,N1-O2,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.11 methylamine--carbon_dioxide 0.95 curve: 1.11.11 curve_name: methylamine--carbon_dioxide curve_x: 0.95 shortname: 1.11.11_0.95_methylamine--carbon_dioxide geometry: NCIA_D442x10:1.11.11_095 reference_value: -1.411 group: HBCNO tags: "N-O,N1-O2,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.11 methylamine--carbon_dioxide 1.00 curve: 1.11.11 curve_name: methylamine--carbon_dioxide curve_x: 1.00 shortname: 1.11.11_1.00_methylamine--carbon_dioxide geometry: NCIA_D442x10:1.11.11_100 reference_value: -1.449 group: HBCNO tags: "N-O,N1-O2,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.11 methylamine--carbon_dioxide 1.05 curve: 1.11.11 curve_name: methylamine--carbon_dioxide curve_x: 1.05 shortname: 1.11.11_1.05_methylamine--carbon_dioxide geometry: NCIA_D442x10:1.11.11_105 reference_value: -1.352 group: HBCNO tags: "N-O,N1-O2,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.11 methylamine--carbon_dioxide 1.10 curve: 1.11.11 curve_name: methylamine--carbon_dioxide curve_x: 1.10 shortname: 1.11.11_1.10_methylamine--carbon_dioxide geometry: NCIA_D442x10:1.11.11_110 reference_value: -1.197 group: HBCNO tags: "N-O,N1-O2,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.11 methylamine--carbon_dioxide 1.25 curve: 1.11.11 curve_name: methylamine--carbon_dioxide curve_x: 1.25 shortname: 1.11.11_1.25_methylamine--carbon_dioxide geometry: NCIA_D442x10:1.11.11_125 reference_value: -0.712 group: HBCNO tags: "N-O,N1-O2,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.11 methylamine--carbon_dioxide 1.50 curve: 1.11.11 curve_name: methylamine--carbon_dioxide curve_x: 1.50 shortname: 1.11.11_1.50_methylamine--carbon_dioxide geometry: NCIA_D442x10:1.11.11_150 reference_value: -0.250 group: HBCNO tags: "N-O,N1-O2,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.11 methylamine--carbon_dioxide 2.00 curve: 1.11.11 curve_name: methylamine--carbon_dioxide curve_x: 2.00 shortname: 1.11.11_2.00_methylamine--carbon_dioxide geometry: NCIA_D442x10:1.11.11_200 reference_value: -0.026 group: HBCNO tags: "N-O,N1-O2,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.12 methylazide--carbon_dioxide 0.80 curve: 1.11.12 curve_name: methylazide--carbon_dioxide curve_x: 0.80 shortname: 1.11.12_0.80_methylazide--carbon_dioxide geometry: NCIA_D442x10:1.11.12_080 reference_value: 0.006 group: HBCNO tags: "N-O,N2-O2,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.12 methylazide--carbon_dioxide 0.85 curve: 1.11.12 curve_name: methylazide--carbon_dioxide curve_x: 0.85 shortname: 1.11.12_0.85_methylazide--carbon_dioxide geometry: NCIA_D442x10:1.11.12_085 reference_value: -1.398 group: HBCNO tags: "N-O,N2-O2,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.12 methylazide--carbon_dioxide 0.90 curve: 1.11.12 curve_name: methylazide--carbon_dioxide curve_x: 0.90 shortname: 1.11.12_0.90_methylazide--carbon_dioxide geometry: NCIA_D442x10:1.11.12_090 reference_value: -2.083 group: HBCNO tags: "N-O,N2-O2,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.12 methylazide--carbon_dioxide 0.95 curve: 1.11.12 curve_name: methylazide--carbon_dioxide curve_x: 0.95 shortname: 1.11.12_0.95_methylazide--carbon_dioxide geometry: NCIA_D442x10:1.11.12_095 reference_value: -2.337 group: HBCNO tags: "N-O,N2-O2,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.12 methylazide--carbon_dioxide 1.00 curve: 1.11.12 curve_name: methylazide--carbon_dioxide curve_x: 1.00 shortname: 1.11.12_1.00_methylazide--carbon_dioxide geometry: NCIA_D442x10:1.11.12_100 reference_value: -2.345 group: HBCNO tags: "N-O,N2-O2,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.12 methylazide--carbon_dioxide 1.05 curve: 1.11.12 curve_name: methylazide--carbon_dioxide curve_x: 1.05 shortname: 1.11.12_1.05_methylazide--carbon_dioxide geometry: NCIA_D442x10:1.11.12_105 reference_value: -2.221 group: HBCNO tags: "N-O,N2-O2,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.12 methylazide--carbon_dioxide 1.10 curve: 1.11.12 curve_name: methylazide--carbon_dioxide curve_x: 1.10 shortname: 1.11.12_1.10_methylazide--carbon_dioxide geometry: NCIA_D442x10:1.11.12_110 reference_value: -2.034 group: HBCNO tags: "N-O,N2-O2,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.12 methylazide--carbon_dioxide 1.25 curve: 1.11.12 curve_name: methylazide--carbon_dioxide curve_x: 1.25 shortname: 1.11.12_1.25_methylazide--carbon_dioxide geometry: NCIA_D442x10:1.11.12_125 reference_value: -1.419 group: HBCNO tags: "N-O,N2-O2,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.12 methylazide--carbon_dioxide 1.50 curve: 1.11.12 curve_name: methylazide--carbon_dioxide curve_x: 1.50 shortname: 1.11.12_1.50_methylazide--carbon_dioxide geometry: NCIA_D442x10:1.11.12_150 reference_value: -0.720 group: HBCNO tags: "N-O,N2-O2,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.12 methylazide--carbon_dioxide 2.00 curve: 1.11.12 curve_name: methylazide--carbon_dioxide curve_x: 2.00 shortname: 1.11.12_2.00_methylazide--carbon_dioxide geometry: NCIA_D442x10:1.11.12_200 reference_value: -0.218 group: HBCNO tags: "N-O,N2-O2,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.03 135triazine--diborane 0.80 curve: 1.12.03 curve_name: 135triazine--diborane curve_x: 0.80 shortname: 1.12.03_0.80_135triazine--diborane geometry: NCIA_D442x10:1.12.03_080 reference_value: 0.900 group: HBCNO tags: "N-B,N0-B,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.03 135triazine--diborane 0.85 curve: 1.12.03 curve_name: 135triazine--diborane curve_x: 0.85 shortname: 1.12.03_0.85_135triazine--diborane geometry: NCIA_D442x10:1.12.03_085 reference_value: -0.932 group: HBCNO tags: "N-B,N0-B,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.03 135triazine--diborane 0.90 curve: 1.12.03 curve_name: 135triazine--diborane curve_x: 0.90 shortname: 1.12.03_0.90_135triazine--diborane geometry: NCIA_D442x10:1.12.03_090 reference_value: -1.872 group: HBCNO tags: "N-B,N0-B,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.03 135triazine--diborane 0.95 curve: 1.12.03 curve_name: 135triazine--diborane curve_x: 0.95 shortname: 1.12.03_0.95_135triazine--diborane geometry: NCIA_D442x10:1.12.03_095 reference_value: -2.268 group: HBCNO tags: "N-B,N0-B,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.03 135triazine--diborane 1.00 curve: 1.12.03 curve_name: 135triazine--diborane curve_x: 1.00 shortname: 1.12.03_1.00_135triazine--diborane geometry: NCIA_D442x10:1.12.03_100 reference_value: -2.342 group: HBCNO tags: "N-B,N0-B,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.03 135triazine--diborane 1.05 curve: 1.12.03 curve_name: 135triazine--diborane curve_x: 1.05 shortname: 1.12.03_1.05_135triazine--diborane geometry: NCIA_D442x10:1.12.03_105 reference_value: -2.241 group: HBCNO tags: "N-B,N0-B,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.03 135triazine--diborane 1.10 curve: 1.12.03 curve_name: 135triazine--diborane curve_x: 1.10 shortname: 1.12.03_1.10_135triazine--diborane geometry: NCIA_D442x10:1.12.03_110 reference_value: -2.051 group: HBCNO tags: "N-B,N0-B,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.03 135triazine--diborane 1.25 curve: 1.12.03 curve_name: 135triazine--diborane curve_x: 1.25 shortname: 1.12.03_1.25_135triazine--diborane geometry: NCIA_D442x10:1.12.03_125 reference_value: -1.386 group: HBCNO tags: "N-B,N0-B,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.03 135triazine--diborane 1.50 curve: 1.12.03 curve_name: 135triazine--diborane curve_x: 1.50 shortname: 1.12.03_1.50_135triazine--diborane geometry: NCIA_D442x10:1.12.03_150 reference_value: -0.636 group: HBCNO tags: "N-B,N0-B,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.03 135triazine--diborane 2.00 curve: 1.12.03 curve_name: 135triazine--diborane curve_x: 2.00 shortname: 1.12.03_2.00_135triazine--diborane geometry: NCIA_D442x10:1.12.03_200 reference_value: -0.152 group: HBCNO tags: "N-B,N0-B,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.04 methylamine--diborane 0.80 curve: 1.12.04 curve_name: methylamine--diborane curve_x: 0.80 shortname: 1.12.04_0.80_methylamine--diborane geometry: NCIA_D442x10:1.12.04_080 reference_value: 0.044 group: HBCNO tags: "N-B,N1-B,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.04 methylamine--diborane 0.85 curve: 1.12.04 curve_name: methylamine--diborane curve_x: 0.85 shortname: 1.12.04_0.85_methylamine--diborane geometry: NCIA_D442x10:1.12.04_085 reference_value: -0.772 group: HBCNO tags: "N-B,N1-B,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.04 methylamine--diborane 0.90 curve: 1.12.04 curve_name: methylamine--diborane curve_x: 0.90 shortname: 1.12.04_0.90_methylamine--diborane geometry: NCIA_D442x10:1.12.04_090 reference_value: -1.226 group: HBCNO tags: "N-B,N1-B,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.04 methylamine--diborane 0.95 curve: 1.12.04 curve_name: methylamine--diborane curve_x: 0.95 shortname: 1.12.04_0.95_methylamine--diborane geometry: NCIA_D442x10:1.12.04_095 reference_value: -1.440 group: HBCNO tags: "N-B,N1-B,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.04 methylamine--diborane 1.00 curve: 1.12.04 curve_name: methylamine--diborane curve_x: 1.00 shortname: 1.12.04_1.00_methylamine--diborane geometry: NCIA_D442x10:1.12.04_100 reference_value: -1.499 group: HBCNO tags: "N-B,N1-B,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.04 methylamine--diborane 1.05 curve: 1.12.04 curve_name: methylamine--diborane curve_x: 1.05 shortname: 1.12.04_1.05_methylamine--diborane geometry: NCIA_D442x10:1.12.04_105 reference_value: -1.463 group: HBCNO tags: "N-B,N1-B,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.04 methylamine--diborane 1.10 curve: 1.12.04 curve_name: methylamine--diborane curve_x: 1.10 shortname: 1.12.04_1.10_methylamine--diborane geometry: NCIA_D442x10:1.12.04_110 reference_value: -1.373 group: HBCNO tags: "N-B,N1-B,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.04 methylamine--diborane 1.25 curve: 1.12.04 curve_name: methylamine--diborane curve_x: 1.25 shortname: 1.12.04_1.25_methylamine--diborane geometry: NCIA_D442x10:1.12.04_125 reference_value: -1.001 group: HBCNO tags: "N-B,N1-B,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.04 methylamine--diborane 1.50 curve: 1.12.04 curve_name: methylamine--diborane curve_x: 1.50 shortname: 1.12.04_1.50_methylamine--diborane geometry: NCIA_D442x10:1.12.04_150 reference_value: -0.507 group: HBCNO tags: "N-B,N1-B,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.04 methylamine--diborane 2.00 curve: 1.12.04 curve_name: methylamine--diborane curve_x: 2.00 shortname: 1.12.04_2.00_methylamine--diborane geometry: NCIA_D442x10:1.12.04_200 reference_value: -0.132 group: HBCNO tags: "N-B,N1-B,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.05 diazene--nidopentaborane 0.80 curve: 1.12.05 curve_name: diazene--nidopentaborane curve_x: 0.80 shortname: 1.12.05_0.80_diazene--nidopentaborane geometry: NCIA_D442x10:1.12.05_080 reference_value: -0.738 group: HBCNO tags: "N-B,N2-B,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.05 diazene--nidopentaborane 0.85 curve: 1.12.05 curve_name: diazene--nidopentaborane curve_x: 0.85 shortname: 1.12.05_0.85_diazene--nidopentaborane geometry: NCIA_D442x10:1.12.05_085 reference_value: -1.995 group: HBCNO tags: "N-B,N2-B,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.05 diazene--nidopentaborane 0.90 curve: 1.12.05 curve_name: diazene--nidopentaborane curve_x: 0.90 shortname: 1.12.05_0.90_diazene--nidopentaborane geometry: NCIA_D442x10:1.12.05_090 reference_value: -2.697 group: HBCNO tags: "N-B,N2-B,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.05 diazene--nidopentaborane 0.95 curve: 1.12.05 curve_name: diazene--nidopentaborane curve_x: 0.95 shortname: 1.12.05_0.95_diazene--nidopentaborane geometry: NCIA_D442x10:1.12.05_095 reference_value: -3.022 group: HBCNO tags: "N-B,N2-B,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.05 diazene--nidopentaborane 1.00 curve: 1.12.05 curve_name: diazene--nidopentaborane curve_x: 1.00 shortname: 1.12.05_1.00_diazene--nidopentaborane geometry: NCIA_D442x10:1.12.05_100 reference_value: -3.102 group: HBCNO tags: "N-B,N2-B,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.05 diazene--nidopentaborane 1.05 curve: 1.12.05 curve_name: diazene--nidopentaborane curve_x: 1.05 shortname: 1.12.05_1.05_diazene--nidopentaborane geometry: NCIA_D442x10:1.12.05_105 reference_value: -3.027 group: HBCNO tags: "N-B,N2-B,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.05 diazene--nidopentaborane 1.10 curve: 1.12.05 curve_name: diazene--nidopentaborane curve_x: 1.10 shortname: 1.12.05_1.10_diazene--nidopentaborane geometry: NCIA_D442x10:1.12.05_110 reference_value: -2.861 group: HBCNO tags: "N-B,N2-B,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.05 diazene--nidopentaborane 1.25 curve: 1.12.05 curve_name: diazene--nidopentaborane curve_x: 1.25 shortname: 1.12.05_1.25_diazene--nidopentaborane geometry: NCIA_D442x10:1.12.05_125 reference_value: -2.180 group: HBCNO tags: "N-B,N2-B,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.05 diazene--nidopentaborane 1.50 curve: 1.12.05 curve_name: diazene--nidopentaborane curve_x: 1.50 shortname: 1.12.05_1.50_diazene--nidopentaborane geometry: NCIA_D442x10:1.12.05_150 reference_value: -1.231 group: HBCNO tags: "N-B,N2-B,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.05 diazene--nidopentaborane 2.00 curve: 1.12.05 curve_name: diazene--nidopentaborane curve_x: 2.00 shortname: 1.12.05_2.00_diazene--nidopentaborane geometry: NCIA_D442x10:1.12.05_200 reference_value: -0.421 group: HBCNO tags: "N-B,N2-B,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.09 methylazide--borazine 0.80 curve: 1.12.09 curve_name: methylazide--borazine curve_x: 0.80 shortname: 1.12.09_0.80_methylazide--borazine geometry: NCIA_D442x10:1.12.09_080 reference_value: 1.401 group: HBCNO tags: "N-B,N2-B0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.09 methylazide--borazine 0.85 curve: 1.12.09 curve_name: methylazide--borazine curve_x: 0.85 shortname: 1.12.09_0.85_methylazide--borazine geometry: NCIA_D442x10:1.12.09_085 reference_value: -1.662 group: HBCNO tags: "N-B,N2-B0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.09 methylazide--borazine 0.90 curve: 1.12.09 curve_name: methylazide--borazine curve_x: 0.90 shortname: 1.12.09_0.90_methylazide--borazine geometry: NCIA_D442x10:1.12.09_090 reference_value: -3.185 group: HBCNO tags: "N-B,N2-B0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.09 methylazide--borazine 0.95 curve: 1.12.09 curve_name: methylazide--borazine curve_x: 0.95 shortname: 1.12.09_0.95_methylazide--borazine geometry: NCIA_D442x10:1.12.09_095 reference_value: -3.793 group: HBCNO tags: "N-B,N2-B0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.09 methylazide--borazine 1.00 curve: 1.12.09 curve_name: methylazide--borazine curve_x: 1.00 shortname: 1.12.09_1.00_methylazide--borazine geometry: NCIA_D442x10:1.12.09_100 reference_value: -3.879 group: HBCNO tags: "N-B,N2-B0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.09 methylazide--borazine 1.05 curve: 1.12.09 curve_name: methylazide--borazine curve_x: 1.05 shortname: 1.12.09_1.05_methylazide--borazine geometry: NCIA_D442x10:1.12.09_105 reference_value: -3.688 group: HBCNO tags: "N-B,N2-B0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.09 methylazide--borazine 1.10 curve: 1.12.09 curve_name: methylazide--borazine curve_x: 1.10 shortname: 1.12.09_1.10_methylazide--borazine geometry: NCIA_D442x10:1.12.09_110 reference_value: -3.365 group: HBCNO tags: "N-B,N2-B0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.09 methylazide--borazine 1.25 curve: 1.12.09 curve_name: methylazide--borazine curve_x: 1.25 shortname: 1.12.09_1.25_methylazide--borazine geometry: NCIA_D442x10:1.12.09_125 reference_value: -2.275 group: HBCNO tags: "N-B,N2-B0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.09 methylazide--borazine 1.50 curve: 1.12.09 curve_name: methylazide--borazine curve_x: 1.50 shortname: 1.12.09_1.50_methylazide--borazine geometry: NCIA_D442x10:1.12.09_150 reference_value: -1.072 group: HBCNO tags: "N-B,N2-B0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.09 methylazide--borazine 2.00 curve: 1.12.09 curve_name: methylazide--borazine curve_x: 2.00 shortname: 1.12.09_2.00_methylazide--borazine geometry: NCIA_D442x10:1.12.09_200 reference_value: -0.282 group: HBCNO tags: "N-B,N2-B0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.11 diazomethane--borazine 0.80 curve: 1.12.11 curve_name: diazomethane--borazine curve_x: 0.80 shortname: 1.12.11_0.80_diazomethane--borazine geometry: NCIA_D442x10:1.12.11_080 reference_value: 0.385 group: HBCNO tags: "N-B,N3-B0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.11 diazomethane--borazine 0.85 curve: 1.12.11 curve_name: diazomethane--borazine curve_x: 0.85 shortname: 1.12.11_0.85_diazomethane--borazine geometry: NCIA_D442x10:1.12.11_085 reference_value: -1.283 group: HBCNO tags: "N-B,N3-B0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.11 diazomethane--borazine 0.90 curve: 1.12.11 curve_name: diazomethane--borazine curve_x: 0.90 shortname: 1.12.11_0.90_diazomethane--borazine geometry: NCIA_D442x10:1.12.11_090 reference_value: -2.163 group: HBCNO tags: "N-B,N3-B0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.11 diazomethane--borazine 0.95 curve: 1.12.11 curve_name: diazomethane--borazine curve_x: 0.95 shortname: 1.12.11_0.95_diazomethane--borazine geometry: NCIA_D442x10:1.12.11_095 reference_value: -2.543 group: HBCNO tags: "N-B,N3-B0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.11 diazomethane--borazine 1.00 curve: 1.12.11 curve_name: diazomethane--borazine curve_x: 1.00 shortname: 1.12.11_1.00_diazomethane--borazine geometry: NCIA_D442x10:1.12.11_100 reference_value: -2.617 group: HBCNO tags: "N-B,N3-B0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.11 diazomethane--borazine 1.05 curve: 1.12.11 curve_name: diazomethane--borazine curve_x: 1.05 shortname: 1.12.11_1.05_diazomethane--borazine geometry: NCIA_D442x10:1.12.11_105 reference_value: -2.513 group: HBCNO tags: "N-B,N3-B0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.11 diazomethane--borazine 1.10 curve: 1.12.11 curve_name: diazomethane--borazine curve_x: 1.10 shortname: 1.12.11_1.10_diazomethane--borazine geometry: NCIA_D442x10:1.12.11_110 reference_value: -2.318 group: HBCNO tags: "N-B,N3-B0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.11 diazomethane--borazine 1.25 curve: 1.12.11 curve_name: diazomethane--borazine curve_x: 1.25 shortname: 1.12.11_1.25_diazomethane--borazine geometry: NCIA_D442x10:1.12.11_125 reference_value: -1.601 group: HBCNO tags: "N-B,N3-B0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.11 diazomethane--borazine 1.50 curve: 1.12.11 curve_name: diazomethane--borazine curve_x: 1.50 shortname: 1.12.11_1.50_diazomethane--borazine geometry: NCIA_D442x10:1.12.11_150 reference_value: -0.746 group: HBCNO tags: "N-B,N3-B0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.11 diazomethane--borazine 2.00 curve: 1.12.11 curve_name: diazomethane--borazine curve_x: 2.00 shortname: 1.12.11_2.00_diazomethane--borazine geometry: NCIA_D442x10:1.12.11_200 reference_value: -0.170 group: HBCNO tags: "N-B,N3-B0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.15 diazomethane--diborane 0.80 curve: 1.12.15 curve_name: diazomethane--diborane curve_x: 0.80 shortname: 1.12.15_0.80_diazomethane--diborane geometry: NCIA_D442x10:1.12.15_080 reference_value: 0.677 group: HBCNO tags: "N-B,N3-B,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.15 diazomethane--diborane 0.85 curve: 1.12.15 curve_name: diazomethane--diborane curve_x: 0.85 shortname: 1.12.15_0.85_diazomethane--diborane geometry: NCIA_D442x10:1.12.15_085 reference_value: -0.913 group: HBCNO tags: "N-B,N3-B,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.15 diazomethane--diborane 0.90 curve: 1.12.15 curve_name: diazomethane--diborane curve_x: 0.90 shortname: 1.12.15_0.90_diazomethane--diborane geometry: NCIA_D442x10:1.12.15_090 reference_value: -1.725 group: HBCNO tags: "N-B,N3-B,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.15 diazomethane--diborane 0.95 curve: 1.12.15 curve_name: diazomethane--diborane curve_x: 0.95 shortname: 1.12.15_0.95_diazomethane--diborane geometry: NCIA_D442x10:1.12.15_095 reference_value: -2.061 group: HBCNO tags: "N-B,N3-B,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.15 diazomethane--diborane 1.00 curve: 1.12.15 curve_name: diazomethane--diborane curve_x: 1.00 shortname: 1.12.15_1.00_diazomethane--diborane geometry: NCIA_D442x10:1.12.15_100 reference_value: -2.119 group: HBCNO tags: "N-B,N3-B,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.15 diazomethane--diborane 1.05 curve: 1.12.15 curve_name: diazomethane--diborane curve_x: 1.05 shortname: 1.12.15_1.05_diazomethane--diborane geometry: NCIA_D442x10:1.12.15_105 reference_value: -2.025 group: HBCNO tags: "N-B,N3-B,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.15 diazomethane--diborane 1.10 curve: 1.12.15 curve_name: diazomethane--diborane curve_x: 1.10 shortname: 1.12.15_1.10_diazomethane--diborane geometry: NCIA_D442x10:1.12.15_110 reference_value: -1.856 group: HBCNO tags: "N-B,N3-B,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.15 diazomethane--diborane 1.25 curve: 1.12.15 curve_name: diazomethane--diborane curve_x: 1.25 shortname: 1.12.15_1.25_diazomethane--diborane geometry: NCIA_D442x10:1.12.15_125 reference_value: -1.269 group: HBCNO tags: "N-B,N3-B,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.15 diazomethane--diborane 1.50 curve: 1.12.15 curve_name: diazomethane--diborane curve_x: 1.50 shortname: 1.12.15_1.50_diazomethane--diborane geometry: NCIA_D442x10:1.12.15_150 reference_value: -0.606 group: HBCNO tags: "N-B,N3-B,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.15 diazomethane--diborane 2.00 curve: 1.12.15 curve_name: diazomethane--diborane curve_x: 2.00 shortname: 1.12.15_2.00_diazomethane--diborane geometry: NCIA_D442x10:1.12.15_200 reference_value: -0.167 group: HBCNO tags: "N-B,N3-B,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.02 dimethylether--dimethylether 0.80 curve: 1.13.02 curve_name: dimethylether--dimethylether curve_x: 0.80 shortname: 1.13.02_0.80_dimethylether--dimethylether geometry: NCIA_D442x10:1.13.02_080 reference_value: 0.533 group: HBCNO tags: "O-O,O1-O1,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.02 dimethylether--dimethylether 0.85 curve: 1.13.02 curve_name: dimethylether--dimethylether curve_x: 0.85 shortname: 1.13.02_0.85_dimethylether--dimethylether geometry: NCIA_D442x10:1.13.02_085 reference_value: -1.743 group: HBCNO tags: "O-O,O1-O1,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.02 dimethylether--dimethylether 0.90 curve: 1.13.02 curve_name: dimethylether--dimethylether curve_x: 0.90 shortname: 1.13.02_0.90_dimethylether--dimethylether geometry: NCIA_D442x10:1.13.02_090 reference_value: -2.819 group: HBCNO tags: "O-O,O1-O1,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.02 dimethylether--dimethylether 0.95 curve: 1.13.02 curve_name: dimethylether--dimethylether curve_x: 0.95 shortname: 1.13.02_0.95_dimethylether--dimethylether geometry: NCIA_D442x10:1.13.02_095 reference_value: -3.196 group: HBCNO tags: "O-O,O1-O1,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.02 dimethylether--dimethylether 1.00 curve: 1.13.02 curve_name: dimethylether--dimethylether curve_x: 1.00 shortname: 1.13.02_1.00_dimethylether--dimethylether geometry: NCIA_D442x10:1.13.02_100 reference_value: -3.183 group: HBCNO tags: "O-O,O1-O1,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.02 dimethylether--dimethylether 1.05 curve: 1.13.02 curve_name: dimethylether--dimethylether curve_x: 1.05 shortname: 1.13.02_1.05_dimethylether--dimethylether geometry: NCIA_D442x10:1.13.02_105 reference_value: -2.972 group: HBCNO tags: "O-O,O1-O1,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.02 dimethylether--dimethylether 1.10 curve: 1.13.02 curve_name: dimethylether--dimethylether curve_x: 1.10 shortname: 1.13.02_1.10_dimethylether--dimethylether geometry: NCIA_D442x10:1.13.02_110 reference_value: -2.674 group: HBCNO tags: "O-O,O1-O1,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.02 dimethylether--dimethylether 1.25 curve: 1.13.02 curve_name: dimethylether--dimethylether curve_x: 1.25 shortname: 1.13.02_1.25_dimethylether--dimethylether geometry: NCIA_D442x10:1.13.02_125 reference_value: -1.758 group: HBCNO tags: "O-O,O1-O1,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.02 dimethylether--dimethylether 1.50 curve: 1.13.02 curve_name: dimethylether--dimethylether curve_x: 1.50 shortname: 1.13.02_1.50_dimethylether--dimethylether geometry: NCIA_D442x10:1.13.02_150 reference_value: -0.819 group: HBCNO tags: "O-O,O1-O1,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.02 dimethylether--dimethylether 2.00 curve: 1.13.02 curve_name: dimethylether--dimethylether curve_x: 2.00 shortname: 1.13.02_2.00_dimethylether--dimethylether geometry: NCIA_D442x10:1.13.02_200 reference_value: -0.230 group: HBCNO tags: "O-O,O1-O1,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.03 dimethylether--carbon_dioxide 0.80 curve: 1.13.03 curve_name: dimethylether--carbon_dioxide curve_x: 0.80 shortname: 1.13.03_0.80_dimethylether--carbon_dioxide geometry: NCIA_D442x10:1.13.03_080 reference_value: 1.199 group: HBCNO tags: "O-O,O1-O2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.03 dimethylether--carbon_dioxide 0.85 curve: 1.13.03 curve_name: dimethylether--carbon_dioxide curve_x: 0.85 shortname: 1.13.03_0.85_dimethylether--carbon_dioxide geometry: NCIA_D442x10:1.13.03_085 reference_value: -0.192 group: HBCNO tags: "O-O,O1-O2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.03 dimethylether--carbon_dioxide 0.90 curve: 1.13.03 curve_name: dimethylether--carbon_dioxide curve_x: 0.90 shortname: 1.13.03_0.90_dimethylether--carbon_dioxide geometry: NCIA_D442x10:1.13.03_090 reference_value: -0.878 group: HBCNO tags: "O-O,O1-O2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.03 dimethylether--carbon_dioxide 0.95 curve: 1.13.03 curve_name: dimethylether--carbon_dioxide curve_x: 0.95 shortname: 1.13.03_0.95_dimethylether--carbon_dioxide geometry: NCIA_D442x10:1.13.03_095 reference_value: -1.150 group: HBCNO tags: "O-O,O1-O2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.03 dimethylether--carbon_dioxide 1.00 curve: 1.13.03 curve_name: dimethylether--carbon_dioxide curve_x: 1.00 shortname: 1.13.03_1.00_dimethylether--carbon_dioxide geometry: NCIA_D442x10:1.13.03_100 reference_value: -1.191 group: HBCNO tags: "O-O,O1-O2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.03 dimethylether--carbon_dioxide 1.05 curve: 1.13.03 curve_name: dimethylether--carbon_dioxide curve_x: 1.05 shortname: 1.13.03_1.05_dimethylether--carbon_dioxide geometry: NCIA_D442x10:1.13.03_105 reference_value: -1.115 group: HBCNO tags: "O-O,O1-O2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.03 dimethylether--carbon_dioxide 1.10 curve: 1.13.03 curve_name: dimethylether--carbon_dioxide curve_x: 1.10 shortname: 1.13.03_1.10_dimethylether--carbon_dioxide geometry: NCIA_D442x10:1.13.03_110 reference_value: -0.987 group: HBCNO tags: "O-O,O1-O2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.03 dimethylether--carbon_dioxide 1.25 curve: 1.13.03 curve_name: dimethylether--carbon_dioxide curve_x: 1.25 shortname: 1.13.03_1.25_dimethylether--carbon_dioxide geometry: NCIA_D442x10:1.13.03_125 reference_value: -0.583 group: HBCNO tags: "O-O,O1-O2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.03 dimethylether--carbon_dioxide 1.50 curve: 1.13.03 curve_name: dimethylether--carbon_dioxide curve_x: 1.50 shortname: 1.13.03_1.50_dimethylether--carbon_dioxide geometry: NCIA_D442x10:1.13.03_150 reference_value: -0.203 group: HBCNO tags: "O-O,O1-O2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.03 dimethylether--carbon_dioxide 2.00 curve: 1.13.03 curve_name: dimethylether--carbon_dioxide curve_x: 2.00 shortname: 1.13.03_2.00_dimethylether--carbon_dioxide geometry: NCIA_D442x10:1.13.03_200 reference_value: -0.020 group: HBCNO tags: "O-O,O1-O2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.01 diacetonediperoxide--borazine 0.80 curve: 1.14.01 curve_name: diacetonediperoxide--borazine curve_x: 0.80 shortname: 1.14.01_0.80_diacetonediperoxide--borazine geometry: NCIA_D442x10:1.14.01_080 reference_value: 0.821 group: HBCNO tags: "O-B,O1-B0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.01 diacetonediperoxide--borazine 0.85 curve: 1.14.01 curve_name: diacetonediperoxide--borazine curve_x: 0.85 shortname: 1.14.01_0.85_diacetonediperoxide--borazine geometry: NCIA_D442x10:1.14.01_085 reference_value: -1.631 group: HBCNO tags: "O-B,O1-B0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.01 diacetonediperoxide--borazine 0.90 curve: 1.14.01 curve_name: diacetonediperoxide--borazine curve_x: 0.90 shortname: 1.14.01_0.90_diacetonediperoxide--borazine geometry: NCIA_D442x10:1.14.01_090 reference_value: -2.919 group: HBCNO tags: "O-B,O1-B0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.01 diacetonediperoxide--borazine 0.95 curve: 1.14.01 curve_name: diacetonediperoxide--borazine curve_x: 0.95 shortname: 1.14.01_0.95_diacetonediperoxide--borazine geometry: NCIA_D442x10:1.14.01_095 reference_value: -3.481 group: HBCNO tags: "O-B,O1-B0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.01 diacetonediperoxide--borazine 1.00 curve: 1.14.01 curve_name: diacetonediperoxide--borazine curve_x: 1.00 shortname: 1.14.01_1.00_diacetonediperoxide--borazine geometry: NCIA_D442x10:1.14.01_100 reference_value: -3.603 group: HBCNO tags: "O-B,O1-B0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.01 diacetonediperoxide--borazine 1.05 curve: 1.14.01 curve_name: diacetonediperoxide--borazine curve_x: 1.05 shortname: 1.14.01_1.05_diacetonediperoxide--borazine geometry: NCIA_D442x10:1.14.01_105 reference_value: -3.475 group: HBCNO tags: "O-B,O1-B0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.01 diacetonediperoxide--borazine 1.10 curve: 1.14.01 curve_name: diacetonediperoxide--borazine curve_x: 1.10 shortname: 1.14.01_1.10_diacetonediperoxide--borazine geometry: NCIA_D442x10:1.14.01_110 reference_value: -3.217 group: HBCNO tags: "O-B,O1-B0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.01 diacetonediperoxide--borazine 1.25 curve: 1.14.01 curve_name: diacetonediperoxide--borazine curve_x: 1.25 shortname: 1.14.01_1.25_diacetonediperoxide--borazine geometry: NCIA_D442x10:1.14.01_125 reference_value: -2.257 group: HBCNO tags: "O-B,O1-B0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.01 diacetonediperoxide--borazine 1.50 curve: 1.14.01 curve_name: diacetonediperoxide--borazine curve_x: 1.50 shortname: 1.14.01_1.50_diacetonediperoxide--borazine geometry: NCIA_D442x10:1.14.01_150 reference_value: -1.102 group: HBCNO tags: "O-B,O1-B0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.01 diacetonediperoxide--borazine 2.00 curve: 1.14.01 curve_name: diacetonediperoxide--borazine curve_x: 2.00 shortname: 1.14.01_2.00_diacetonediperoxide--borazine geometry: NCIA_D442x10:1.14.01_200 reference_value: -0.291 group: HBCNO tags: "O-B,O1-B0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.02 diacetonediperoxide--diborane 0.80 curve: 1.14.02 curve_name: diacetonediperoxide--diborane curve_x: 0.80 shortname: 1.14.02_0.80_diacetonediperoxide--diborane geometry: NCIA_D442x10:1.14.02_080 reference_value: -0.609 group: HBCNO tags: "O-B,O1-B,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.02 diacetonediperoxide--diborane 0.85 curve: 1.14.02 curve_name: diacetonediperoxide--diborane curve_x: 0.85 shortname: 1.14.02_0.85_diacetonediperoxide--diborane geometry: NCIA_D442x10:1.14.02_085 reference_value: -2.252 group: HBCNO tags: "O-B,O1-B,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.02 diacetonediperoxide--diborane 0.90 curve: 1.14.02 curve_name: diacetonediperoxide--diborane curve_x: 0.90 shortname: 1.14.02_0.90_diacetonediperoxide--diborane geometry: NCIA_D442x10:1.14.02_090 reference_value: -3.144 group: HBCNO tags: "O-B,O1-B,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.02 diacetonediperoxide--diborane 0.95 curve: 1.14.02 curve_name: diacetonediperoxide--diborane curve_x: 0.95 shortname: 1.14.02_0.95_diacetonediperoxide--diborane geometry: NCIA_D442x10:1.14.02_095 reference_value: -3.540 group: HBCNO tags: "O-B,O1-B,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.02 diacetonediperoxide--diborane 1.00 curve: 1.14.02 curve_name: diacetonediperoxide--diborane curve_x: 1.00 shortname: 1.14.02_1.00_diacetonediperoxide--diborane geometry: NCIA_D442x10:1.14.02_100 reference_value: -3.624 group: HBCNO tags: "O-B,O1-B,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.02 diacetonediperoxide--diborane 1.05 curve: 1.14.02 curve_name: diacetonediperoxide--diborane curve_x: 1.05 shortname: 1.14.02_1.05_diacetonediperoxide--diborane geometry: NCIA_D442x10:1.14.02_105 reference_value: -3.518 group: HBCNO tags: "O-B,O1-B,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.02 diacetonediperoxide--diborane 1.10 curve: 1.14.02 curve_name: diacetonediperoxide--diborane curve_x: 1.10 shortname: 1.14.02_1.10_diacetonediperoxide--diborane geometry: NCIA_D442x10:1.14.02_110 reference_value: -3.304 group: HBCNO tags: "O-B,O1-B,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.02 diacetonediperoxide--diborane 1.25 curve: 1.14.02 curve_name: diacetonediperoxide--diborane curve_x: 1.25 shortname: 1.14.02_1.25_diacetonediperoxide--diborane geometry: NCIA_D442x10:1.14.02_125 reference_value: -2.469 group: HBCNO tags: "O-B,O1-B,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.02 diacetonediperoxide--diborane 1.50 curve: 1.14.02 curve_name: diacetonediperoxide--diborane curve_x: 1.50 shortname: 1.14.02_1.50_diacetonediperoxide--diborane geometry: NCIA_D442x10:1.14.02_150 reference_value: -1.355 group: HBCNO tags: "O-B,O1-B,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.02 diacetonediperoxide--diborane 2.00 curve: 1.14.02 curve_name: diacetonediperoxide--diborane curve_x: 2.00 shortname: 1.14.02_2.00_diacetonediperoxide--diborane geometry: NCIA_D442x10:1.14.02_200 reference_value: -0.434 group: HBCNO tags: "O-B,O1-B,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.05 acetone--arachnopentaborane 0.80 curve: 1.14.05 curve_name: acetone--arachnopentaborane curve_x: 0.80 shortname: 1.14.05_0.80_acetone--arachnopentaborane geometry: NCIA_D442x10:1.14.05_080 reference_value: -0.319 group: HBCNO tags: "O-B,O2-B,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.05 acetone--arachnopentaborane 0.85 curve: 1.14.05 curve_name: acetone--arachnopentaborane curve_x: 0.85 shortname: 1.14.05_0.85_acetone--arachnopentaborane geometry: NCIA_D442x10:1.14.05_085 reference_value: -2.343 group: HBCNO tags: "O-B,O2-B,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.05 acetone--arachnopentaborane 0.90 curve: 1.14.05 curve_name: acetone--arachnopentaborane curve_x: 0.90 shortname: 1.14.05_0.90_acetone--arachnopentaborane geometry: NCIA_D442x10:1.14.05_090 reference_value: -3.414 group: HBCNO tags: "O-B,O2-B,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.05 acetone--arachnopentaborane 0.95 curve: 1.14.05 curve_name: acetone--arachnopentaborane curve_x: 0.95 shortname: 1.14.05_0.95_acetone--arachnopentaborane geometry: NCIA_D442x10:1.14.05_095 reference_value: -3.876 group: HBCNO tags: "O-B,O2-B,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.05 acetone--arachnopentaborane 1.00 curve: 1.14.05 curve_name: acetone--arachnopentaborane curve_x: 1.00 shortname: 1.14.05_1.00_acetone--arachnopentaborane geometry: NCIA_D442x10:1.14.05_100 reference_value: -3.958 group: HBCNO tags: "O-B,O2-B,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.05 acetone--arachnopentaborane 1.05 curve: 1.14.05 curve_name: acetone--arachnopentaborane curve_x: 1.05 shortname: 1.14.05_1.05_acetone--arachnopentaborane geometry: NCIA_D442x10:1.14.05_105 reference_value: -3.818 group: HBCNO tags: "O-B,O2-B,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.05 acetone--arachnopentaborane 1.10 curve: 1.14.05 curve_name: acetone--arachnopentaborane curve_x: 1.10 shortname: 1.14.05_1.10_acetone--arachnopentaborane geometry: NCIA_D442x10:1.14.05_110 reference_value: -3.556 group: HBCNO tags: "O-B,O2-B,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.05 acetone--arachnopentaborane 1.25 curve: 1.14.05 curve_name: acetone--arachnopentaborane curve_x: 1.25 shortname: 1.14.05_1.25_acetone--arachnopentaborane geometry: NCIA_D442x10:1.14.05_125 reference_value: -2.584 group: HBCNO tags: "O-B,O2-B,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.05 acetone--arachnopentaborane 1.50 curve: 1.14.05 curve_name: acetone--arachnopentaborane curve_x: 1.50 shortname: 1.14.05_1.50_acetone--arachnopentaborane geometry: NCIA_D442x10:1.14.05_150 reference_value: -1.357 group: HBCNO tags: "O-B,O2-B,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.05 acetone--arachnopentaborane 2.00 curve: 1.14.05 curve_name: acetone--arachnopentaborane curve_x: 2.00 shortname: 1.14.05_2.00_acetone--arachnopentaborane geometry: NCIA_D442x10:1.14.05_200 reference_value: -0.409 group: HBCNO tags: "O-B,O2-B,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.06 carbon_dioxide--borazine 0.80 curve: 1.14.06 curve_name: carbon_dioxide--borazine curve_x: 0.80 shortname: 1.14.06_0.80_carbon_dioxide--borazine geometry: NCIA_D442x10:1.14.06_080 reference_value: 1.640 group: HBCNO tags: "O-B,O2-B0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.06 carbon_dioxide--borazine 0.85 curve: 1.14.06 curve_name: carbon_dioxide--borazine curve_x: 0.85 shortname: 1.14.06_0.85_carbon_dioxide--borazine geometry: NCIA_D442x10:1.14.06_085 reference_value: -0.485 group: HBCNO tags: "O-B,O2-B0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.06 carbon_dioxide--borazine 0.90 curve: 1.14.06 curve_name: carbon_dioxide--borazine curve_x: 0.90 shortname: 1.14.06_0.90_carbon_dioxide--borazine geometry: NCIA_D442x10:1.14.06_090 reference_value: -1.568 group: HBCNO tags: "O-B,O2-B0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.06 carbon_dioxide--borazine 0.95 curve: 1.14.06 curve_name: carbon_dioxide--borazine curve_x: 0.95 shortname: 1.14.06_0.95_carbon_dioxide--borazine geometry: NCIA_D442x10:1.14.06_095 reference_value: -2.029 group: HBCNO tags: "O-B,O2-B0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.06 carbon_dioxide--borazine 1.00 curve: 1.14.06 curve_name: carbon_dioxide--borazine curve_x: 1.00 shortname: 1.14.06_1.00_carbon_dioxide--borazine geometry: NCIA_D442x10:1.14.06_100 reference_value: -2.133 group: HBCNO tags: "O-B,O2-B0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.06 carbon_dioxide--borazine 1.05 curve: 1.14.06 curve_name: carbon_dioxide--borazine curve_x: 1.05 shortname: 1.14.06_1.05_carbon_dioxide--borazine geometry: NCIA_D442x10:1.14.06_105 reference_value: -2.042 group: HBCNO tags: "O-B,O2-B0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.06 carbon_dioxide--borazine 1.10 curve: 1.14.06 curve_name: carbon_dioxide--borazine curve_x: 1.10 shortname: 1.14.06_1.10_carbon_dioxide--borazine geometry: NCIA_D442x10:1.14.06_110 reference_value: -1.859 group: HBCNO tags: "O-B,O2-B0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.06 carbon_dioxide--borazine 1.25 curve: 1.14.06 curve_name: carbon_dioxide--borazine curve_x: 1.25 shortname: 1.14.06_1.25_carbon_dioxide--borazine geometry: NCIA_D442x10:1.14.06_125 reference_value: -1.209 group: HBCNO tags: "O-B,O2-B0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.06 carbon_dioxide--borazine 1.50 curve: 1.14.06 curve_name: carbon_dioxide--borazine curve_x: 1.50 shortname: 1.14.06_1.50_carbon_dioxide--borazine geometry: NCIA_D442x10:1.14.06_150 reference_value: -0.508 group: HBCNO tags: "O-B,O2-B0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.06 carbon_dioxide--borazine 2.00 curve: 1.14.06 curve_name: carbon_dioxide--borazine curve_x: 2.00 shortname: 1.14.06_2.00_carbon_dioxide--borazine geometry: NCIA_D442x10:1.14.06_200 reference_value: -0.101 group: HBCNO tags: "O-B,O2-B0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.01 arachnopentaborane--diborane 0.80 curve: 1.15.01 curve_name: arachnopentaborane--diborane curve_x: 0.80 shortname: 1.15.01_0.80_arachnopentaborane--diborane geometry: NCIA_D442x10:1.15.01_080 reference_value: 0.394 group: HBCNO tags: "B-B,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.01 arachnopentaborane--diborane 0.85 curve: 1.15.01 curve_name: arachnopentaborane--diborane curve_x: 0.85 shortname: 1.15.01_0.85_arachnopentaborane--diborane geometry: NCIA_D442x10:1.15.01_085 reference_value: -1.097 group: HBCNO tags: "B-B,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.01 arachnopentaborane--diborane 0.90 curve: 1.15.01 curve_name: arachnopentaborane--diborane curve_x: 0.90 shortname: 1.15.01_0.90_arachnopentaborane--diborane geometry: NCIA_D442x10:1.15.01_090 reference_value: -1.925 group: HBCNO tags: "B-B,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.01 arachnopentaborane--diborane 0.95 curve: 1.15.01 curve_name: arachnopentaborane--diborane curve_x: 0.95 shortname: 1.15.01_0.95_arachnopentaborane--diborane geometry: NCIA_D442x10:1.15.01_095 reference_value: -2.315 group: HBCNO tags: "B-B,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.01 arachnopentaborane--diborane 1.00 curve: 1.15.01 curve_name: arachnopentaborane--diborane curve_x: 1.00 shortname: 1.15.01_1.00_arachnopentaborane--diborane geometry: NCIA_D442x10:1.15.01_100 reference_value: -2.431 group: HBCNO tags: "B-B,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.01 arachnopentaborane--diborane 1.05 curve: 1.15.01 curve_name: arachnopentaborane--diborane curve_x: 1.05 shortname: 1.15.01_1.05_arachnopentaborane--diborane geometry: NCIA_D442x10:1.15.01_105 reference_value: -2.378 group: HBCNO tags: "B-B,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.01 arachnopentaborane--diborane 1.10 curve: 1.15.01 curve_name: arachnopentaborane--diborane curve_x: 1.10 shortname: 1.15.01_1.10_arachnopentaborane--diborane geometry: NCIA_D442x10:1.15.01_110 reference_value: -2.231 group: HBCNO tags: "B-B,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.01 arachnopentaborane--diborane 1.25 curve: 1.15.01 curve_name: arachnopentaborane--diborane curve_x: 1.25 shortname: 1.15.01_1.25_arachnopentaborane--diborane geometry: NCIA_D442x10:1.15.01_125 reference_value: -1.617 group: HBCNO tags: "B-B,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.01 arachnopentaborane--diborane 1.50 curve: 1.15.01 curve_name: arachnopentaborane--diborane curve_x: 1.50 shortname: 1.15.01_1.50_arachnopentaborane--diborane geometry: NCIA_D442x10:1.15.01_150 reference_value: -0.811 group: HBCNO tags: "B-B,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.01 arachnopentaborane--diborane 2.00 curve: 1.15.01 curve_name: arachnopentaborane--diborane curve_x: 2.00 shortname: 1.15.01_2.00_arachnopentaborane--diborane geometry: NCIA_D442x10:1.15.01_200 reference_value: -0.212 group: HBCNO tags: "B-B,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.08 arachnopentaborane--borazine 0.80 curve: 1.15.08 curve_name: arachnopentaborane--borazine curve_x: 0.80 shortname: 1.15.08_0.80_arachnopentaborane--borazine geometry: NCIA_D442x10:1.15.08_080 reference_value: 1.133 group: HBCNO tags: "B-B,B-B0,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.08 arachnopentaborane--borazine 0.85 curve: 1.15.08 curve_name: arachnopentaborane--borazine curve_x: 0.85 shortname: 1.15.08_0.85_arachnopentaborane--borazine geometry: NCIA_D442x10:1.15.08_085 reference_value: -1.627 group: HBCNO tags: "B-B,B-B0,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.08 arachnopentaborane--borazine 0.90 curve: 1.15.08 curve_name: arachnopentaborane--borazine curve_x: 0.90 shortname: 1.15.08_0.90_arachnopentaborane--borazine geometry: NCIA_D442x10:1.15.08_090 reference_value: -3.128 group: HBCNO tags: "B-B,B-B0,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.08 arachnopentaborane--borazine 0.95 curve: 1.15.08 curve_name: arachnopentaborane--borazine curve_x: 0.95 shortname: 1.15.08_0.95_arachnopentaborane--borazine geometry: NCIA_D442x10:1.15.08_095 reference_value: -3.823 group: HBCNO tags: "B-B,B-B0,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.08 arachnopentaborane--borazine 1.00 curve: 1.15.08 curve_name: arachnopentaborane--borazine curve_x: 1.00 shortname: 1.15.08_1.00_arachnopentaborane--borazine geometry: NCIA_D442x10:1.15.08_100 reference_value: -4.019 group: HBCNO tags: "B-B,B-B0,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.08 arachnopentaborane--borazine 1.05 curve: 1.15.08 curve_name: arachnopentaborane--borazine curve_x: 1.05 shortname: 1.15.08_1.05_arachnopentaborane--borazine geometry: NCIA_D442x10:1.15.08_105 reference_value: -3.922 group: HBCNO tags: "B-B,B-B0,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.08 arachnopentaborane--borazine 1.10 curve: 1.15.08 curve_name: arachnopentaborane--borazine curve_x: 1.10 shortname: 1.15.08_1.10_arachnopentaborane--borazine geometry: NCIA_D442x10:1.15.08_110 reference_value: -3.667 group: HBCNO tags: "B-B,B-B0,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.08 arachnopentaborane--borazine 1.25 curve: 1.15.08 curve_name: arachnopentaborane--borazine curve_x: 1.25 shortname: 1.15.08_1.25_arachnopentaborane--borazine geometry: NCIA_D442x10:1.15.08_125 reference_value: -2.639 group: HBCNO tags: "B-B,B-B0,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.08 arachnopentaborane--borazine 1.50 curve: 1.15.08 curve_name: arachnopentaborane--borazine curve_x: 1.50 shortname: 1.15.08_1.50_arachnopentaborane--borazine geometry: NCIA_D442x10:1.15.08_150 reference_value: -1.343 group: HBCNO tags: "B-B,B-B0,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.08 arachnopentaborane--borazine 2.00 curve: 1.15.08 curve_name: arachnopentaborane--borazine curve_x: 2.00 shortname: 1.15.08_2.00_arachnopentaborane--borazine geometry: NCIA_D442x10:1.15.08_200 reference_value: -0.391 group: HBCNO tags: "B-B,B-B0,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.01 hydrogen--phosphorine 0.80 curve: 2.01.01 curve_name: hydrogen--phosphorine curve_x: 0.80 shortname: 2.01.01_0.80_hydrogen--phosphorine geometry: NCIA_D442x10:2.01.01_080 reference_value: 0.684 group: PS tags: "H-P,H-P0,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.01 hydrogen--phosphorine 0.85 curve: 2.01.01 curve_name: hydrogen--phosphorine curve_x: 0.85 shortname: 2.01.01_0.85_hydrogen--phosphorine geometry: NCIA_D442x10:2.01.01_085 reference_value: -0.226 group: PS tags: "H-P,H-P0,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.01 hydrogen--phosphorine 0.90 curve: 2.01.01 curve_name: hydrogen--phosphorine curve_x: 0.90 shortname: 2.01.01_0.90_hydrogen--phosphorine geometry: NCIA_D442x10:2.01.01_090 reference_value: -0.704 group: PS tags: "H-P,H-P0,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.01 hydrogen--phosphorine 0.95 curve: 2.01.01 curve_name: hydrogen--phosphorine curve_x: 0.95 shortname: 2.01.01_0.95_hydrogen--phosphorine geometry: NCIA_D442x10:2.01.01_095 reference_value: -0.915 group: PS tags: "H-P,H-P0,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.01 hydrogen--phosphorine 1.00 curve: 2.01.01 curve_name: hydrogen--phosphorine curve_x: 1.00 shortname: 2.01.01_1.00_hydrogen--phosphorine geometry: NCIA_D442x10:2.01.01_100 reference_value: -0.965 group: PS tags: "H-P,H-P0,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.01 hydrogen--phosphorine 1.05 curve: 2.01.01 curve_name: hydrogen--phosphorine curve_x: 1.05 shortname: 2.01.01_1.05_hydrogen--phosphorine geometry: NCIA_D442x10:2.01.01_105 reference_value: -0.926 group: PS tags: "H-P,H-P0,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.01 hydrogen--phosphorine 1.10 curve: 2.01.01 curve_name: hydrogen--phosphorine curve_x: 1.10 shortname: 2.01.01_1.10_hydrogen--phosphorine geometry: NCIA_D442x10:2.01.01_110 reference_value: -0.844 group: PS tags: "H-P,H-P0,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.01 hydrogen--phosphorine 1.25 curve: 2.01.01 curve_name: hydrogen--phosphorine curve_x: 1.25 shortname: 2.01.01_1.25_hydrogen--phosphorine geometry: NCIA_D442x10:2.01.01_125 reference_value: -0.552 group: PS tags: "H-P,H-P0,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.01 hydrogen--phosphorine 1.50 curve: 2.01.01 curve_name: hydrogen--phosphorine curve_x: 1.50 shortname: 2.01.01_1.50_hydrogen--phosphorine geometry: NCIA_D442x10:2.01.01_150 reference_value: -0.239 group: PS tags: "H-P,H-P0,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.01 hydrogen--phosphorine 2.00 curve: 2.01.01 curve_name: hydrogen--phosphorine curve_x: 2.00 shortname: 2.01.01_2.00_hydrogen--phosphorine geometry: NCIA_D442x10:2.01.01_200 reference_value: -0.054 group: PS tags: "H-P,H-P0,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.02 hydrogen--phosphorus4 0.80 curve: 2.01.02 curve_name: hydrogen--phosphorus4 curve_x: 0.80 shortname: 2.01.02_0.80_hydrogen--phosphorus4 geometry: NCIA_D442x10:2.01.02_080 reference_value: 1.290 group: PS tags: "H-P,H-P1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.02 hydrogen--phosphorus4 0.85 curve: 2.01.02 curve_name: hydrogen--phosphorus4 curve_x: 0.85 shortname: 2.01.02_0.85_hydrogen--phosphorus4 geometry: NCIA_D442x10:2.01.02_085 reference_value: 0.302 group: PS tags: "H-P,H-P1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.02 hydrogen--phosphorus4 0.90 curve: 2.01.02 curve_name: hydrogen--phosphorus4 curve_x: 0.90 shortname: 2.01.02_0.90_hydrogen--phosphorus4 geometry: NCIA_D442x10:2.01.02_090 reference_value: -0.225 group: PS tags: "H-P,H-P1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.02 hydrogen--phosphorus4 0.95 curve: 2.01.02 curve_name: hydrogen--phosphorus4 curve_x: 0.95 shortname: 2.01.02_0.95_hydrogen--phosphorus4 geometry: NCIA_D442x10:2.01.02_095 reference_value: -0.473 group: PS tags: "H-P,H-P1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.02 hydrogen--phosphorus4 1.00 curve: 2.01.02 curve_name: hydrogen--phosphorus4 curve_x: 1.00 shortname: 2.01.02_1.00_hydrogen--phosphorus4 geometry: NCIA_D442x10:2.01.02_100 reference_value: -0.559 group: PS tags: "H-P,H-P1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.02 hydrogen--phosphorus4 1.05 curve: 2.01.02 curve_name: hydrogen--phosphorus4 curve_x: 1.05 shortname: 2.01.02_1.05_hydrogen--phosphorus4 geometry: NCIA_D442x10:2.01.02_105 reference_value: -0.557 group: PS tags: "H-P,H-P1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.02 hydrogen--phosphorus4 1.10 curve: 2.01.02 curve_name: hydrogen--phosphorus4 curve_x: 1.10 shortname: 2.01.02_1.10_hydrogen--phosphorus4 geometry: NCIA_D442x10:2.01.02_110 reference_value: -0.512 group: PS tags: "H-P,H-P1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.02 hydrogen--phosphorus4 1.25 curve: 2.01.02 curve_name: hydrogen--phosphorus4 curve_x: 1.25 shortname: 2.01.02_1.25_hydrogen--phosphorus4 geometry: NCIA_D442x10:2.01.02_125 reference_value: -0.324 group: PS tags: "H-P,H-P1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.02 hydrogen--phosphorus4 1.50 curve: 2.01.02 curve_name: hydrogen--phosphorus4 curve_x: 1.50 shortname: 2.01.02_1.50_hydrogen--phosphorus4 geometry: NCIA_D442x10:2.01.02_150 reference_value: -0.126 group: PS tags: "H-P,H-P1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.02 hydrogen--phosphorus4 2.00 curve: 2.01.02 curve_name: hydrogen--phosphorus4 curve_x: 2.00 shortname: 2.01.02_2.00_hydrogen--phosphorus4 geometry: NCIA_D442x10:2.01.02_200 reference_value: -0.024 group: PS tags: "H-P,H-P1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.04 hydrogen--diphosphene 0.80 curve: 2.01.04 curve_name: hydrogen--diphosphene curve_x: 0.80 shortname: 2.01.04_0.80_hydrogen--diphosphene geometry: NCIA_D442x10:2.01.04_080 reference_value: 0.974 group: PS tags: "H-P,H-P2,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.04 hydrogen--diphosphene 0.85 curve: 2.01.04 curve_name: hydrogen--diphosphene curve_x: 0.85 shortname: 2.01.04_0.85_hydrogen--diphosphene geometry: NCIA_D442x10:2.01.04_085 reference_value: 0.326 group: PS tags: "H-P,H-P2,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.04 hydrogen--diphosphene 0.90 curve: 2.01.04 curve_name: hydrogen--diphosphene curve_x: 0.90 shortname: 2.01.04_0.90_hydrogen--diphosphene geometry: NCIA_D442x10:2.01.04_090 reference_value: -0.028 group: PS tags: "H-P,H-P2,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.04 hydrogen--diphosphene 0.95 curve: 2.01.04 curve_name: hydrogen--diphosphene curve_x: 0.95 shortname: 2.01.04_0.95_hydrogen--diphosphene geometry: NCIA_D442x10:2.01.04_095 reference_value: -0.203 group: PS tags: "H-P,H-P2,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.04 hydrogen--diphosphene 1.00 curve: 2.01.04 curve_name: hydrogen--diphosphene curve_x: 1.00 shortname: 2.01.04_1.00_hydrogen--diphosphene geometry: NCIA_D442x10:2.01.04_100 reference_value: -0.274 group: PS tags: "H-P,H-P2,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.04 hydrogen--diphosphene 1.05 curve: 2.01.04 curve_name: hydrogen--diphosphene curve_x: 1.05 shortname: 2.01.04_1.05_hydrogen--diphosphene geometry: NCIA_D442x10:2.01.04_105 reference_value: -0.288 group: PS tags: "H-P,H-P2,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.04 hydrogen--diphosphene 1.10 curve: 2.01.04 curve_name: hydrogen--diphosphene curve_x: 1.10 shortname: 2.01.04_1.10_hydrogen--diphosphene geometry: NCIA_D442x10:2.01.04_110 reference_value: -0.272 group: PS tags: "H-P,H-P2,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.04 hydrogen--diphosphene 1.25 curve: 2.01.04 curve_name: hydrogen--diphosphene curve_x: 1.25 shortname: 2.01.04_1.25_hydrogen--diphosphene geometry: NCIA_D442x10:2.01.04_125 reference_value: -0.181 group: PS tags: "H-P,H-P2,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.04 hydrogen--diphosphene 1.50 curve: 2.01.04 curve_name: hydrogen--diphosphene curve_x: 1.50 shortname: 2.01.04_1.50_hydrogen--diphosphene geometry: NCIA_D442x10:2.01.04_150 reference_value: -0.075 group: PS tags: "H-P,H-P2,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.04 hydrogen--diphosphene 2.00 curve: 2.01.04 curve_name: hydrogen--diphosphene curve_x: 2.00 shortname: 2.01.04_2.00_hydrogen--diphosphene geometry: NCIA_D442x10:2.01.04_200 reference_value: -0.016 group: PS tags: "H-P,H-P2,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.01 hydrogen--thiophene 0.80 curve: 2.02.01 curve_name: hydrogen--thiophene curve_x: 0.80 shortname: 2.02.01_0.80_hydrogen--thiophene geometry: NCIA_D442x10:2.02.01_080 reference_value: 0.684 group: PS tags: "H-S,H-S0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.01 hydrogen--thiophene 0.85 curve: 2.02.01 curve_name: hydrogen--thiophene curve_x: 0.85 shortname: 2.02.01_0.85_hydrogen--thiophene geometry: NCIA_D442x10:2.02.01_085 reference_value: -0.286 group: PS tags: "H-S,H-S0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.01 hydrogen--thiophene 0.90 curve: 2.02.01 curve_name: hydrogen--thiophene curve_x: 0.90 shortname: 2.02.01_0.90_hydrogen--thiophene geometry: NCIA_D442x10:2.02.01_090 reference_value: -0.780 group: PS tags: "H-S,H-S0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.01 hydrogen--thiophene 0.95 curve: 2.02.01 curve_name: hydrogen--thiophene curve_x: 0.95 shortname: 2.02.01_0.95_hydrogen--thiophene geometry: NCIA_D442x10:2.02.01_095 reference_value: -0.985 group: PS tags: "H-S,H-S0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.01 hydrogen--thiophene 1.00 curve: 2.02.01 curve_name: hydrogen--thiophene curve_x: 1.00 shortname: 2.02.01_1.00_hydrogen--thiophene geometry: NCIA_D442x10:2.02.01_100 reference_value: -1.023 group: PS tags: "H-S,H-S0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.01 hydrogen--thiophene 1.05 curve: 2.02.01 curve_name: hydrogen--thiophene curve_x: 1.05 shortname: 2.02.01_1.05_hydrogen--thiophene geometry: NCIA_D442x10:2.02.01_105 reference_value: -0.972 group: PS tags: "H-S,H-S0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.01 hydrogen--thiophene 1.10 curve: 2.02.01 curve_name: hydrogen--thiophene curve_x: 1.10 shortname: 2.02.01_1.10_hydrogen--thiophene geometry: NCIA_D442x10:2.02.01_110 reference_value: -0.878 group: PS tags: "H-S,H-S0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.01 hydrogen--thiophene 1.25 curve: 2.02.01 curve_name: hydrogen--thiophene curve_x: 1.25 shortname: 2.02.01_1.25_hydrogen--thiophene geometry: NCIA_D442x10:2.02.01_125 reference_value: -0.563 group: PS tags: "H-S,H-S0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.01 hydrogen--thiophene 1.50 curve: 2.02.01 curve_name: hydrogen--thiophene curve_x: 1.50 shortname: 2.02.01_1.50_hydrogen--thiophene geometry: NCIA_D442x10:2.02.01_150 reference_value: -0.240 group: PS tags: "H-S,H-S0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.01 hydrogen--thiophene 2.00 curve: 2.02.01 curve_name: hydrogen--thiophene curve_x: 2.00 shortname: 2.02.01_2.00_hydrogen--thiophene geometry: NCIA_D442x10:2.02.01_200 reference_value: -0.054 group: PS tags: "H-S,H-S0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.04 hydrogen--dithiethane 0.80 curve: 2.02.04 curve_name: hydrogen--dithiethane curve_x: 0.80 shortname: 2.02.04_0.80_hydrogen--dithiethane geometry: NCIA_D442x10:2.02.04_080 reference_value: 0.299 group: PS tags: "H-S,H-S1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.04 hydrogen--dithiethane 0.85 curve: 2.02.04 curve_name: hydrogen--dithiethane curve_x: 0.85 shortname: 2.02.04_0.85_hydrogen--dithiethane geometry: NCIA_D442x10:2.02.04_085 reference_value: -0.550 group: PS tags: "H-S,H-S1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.04 hydrogen--dithiethane 0.90 curve: 2.02.04 curve_name: hydrogen--dithiethane curve_x: 0.90 shortname: 2.02.04_0.90_hydrogen--dithiethane geometry: NCIA_D442x10:2.02.04_090 reference_value: -0.995 group: PS tags: "H-S,H-S1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.04 hydrogen--dithiethane 0.95 curve: 2.02.04 curve_name: hydrogen--dithiethane curve_x: 0.95 shortname: 2.02.04_0.95_hydrogen--dithiethane geometry: NCIA_D442x10:2.02.04_095 reference_value: -1.185 group: PS tags: "H-S,H-S1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.04 hydrogen--dithiethane 1.00 curve: 2.02.04 curve_name: hydrogen--dithiethane curve_x: 1.00 shortname: 2.02.04_1.00_hydrogen--dithiethane geometry: NCIA_D442x10:2.02.04_100 reference_value: -1.218 group: PS tags: "H-S,H-S1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.04 hydrogen--dithiethane 1.05 curve: 2.02.04 curve_name: hydrogen--dithiethane curve_x: 1.05 shortname: 2.02.04_1.05_hydrogen--dithiethane geometry: NCIA_D442x10:2.02.04_105 reference_value: -1.162 group: PS tags: "H-S,H-S1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.04 hydrogen--dithiethane 1.10 curve: 2.02.04 curve_name: hydrogen--dithiethane curve_x: 1.10 shortname: 2.02.04_1.10_hydrogen--dithiethane geometry: NCIA_D442x10:2.02.04_110 reference_value: -1.060 group: PS tags: "H-S,H-S1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.04 hydrogen--dithiethane 1.25 curve: 2.02.04 curve_name: hydrogen--dithiethane curve_x: 1.25 shortname: 2.02.04_1.25_hydrogen--dithiethane geometry: NCIA_D442x10:2.02.04_125 reference_value: -0.700 group: PS tags: "H-S,H-S1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.04 hydrogen--dithiethane 1.50 curve: 2.02.04 curve_name: hydrogen--dithiethane curve_x: 1.50 shortname: 2.02.04_1.50_hydrogen--dithiethane geometry: NCIA_D442x10:2.02.04_150 reference_value: -0.300 group: PS tags: "H-S,H-S1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.04 hydrogen--dithiethane 2.00 curve: 2.02.04 curve_name: hydrogen--dithiethane curve_x: 2.00 shortname: 2.02.04_2.00_hydrogen--dithiethane geometry: NCIA_D442x10:2.02.04_200 reference_value: -0.061 group: PS tags: "H-S,H-S1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.06 hydrogen--thioacetone 0.80 curve: 2.02.06 curve_name: hydrogen--thioacetone curve_x: 0.80 shortname: 2.02.06_0.80_hydrogen--thioacetone geometry: NCIA_D442x10:2.02.06_080 reference_value: 0.592 group: PS tags: "H-S,H-S2,scaling=0.80,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.06 hydrogen--thioacetone 0.85 curve: 2.02.06 curve_name: hydrogen--thioacetone curve_x: 0.85 shortname: 2.02.06_0.85_hydrogen--thioacetone geometry: NCIA_D442x10:2.02.06_085 reference_value: -0.192 group: PS tags: "H-S,H-S2,scaling=0.85,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.06 hydrogen--thioacetone 0.90 curve: 2.02.06 curve_name: hydrogen--thioacetone curve_x: 0.90 shortname: 2.02.06_0.90_hydrogen--thioacetone geometry: NCIA_D442x10:2.02.06_090 reference_value: -0.609 group: PS tags: "H-S,H-S2,scaling=0.90,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.06 hydrogen--thioacetone 0.95 curve: 2.02.06 curve_name: hydrogen--thioacetone curve_x: 0.95 shortname: 2.02.06_0.95_hydrogen--thioacetone geometry: NCIA_D442x10:2.02.06_095 reference_value: -0.797 group: PS tags: "H-S,H-S2,scaling=0.95,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.06 hydrogen--thioacetone 1.00 curve: 2.02.06 curve_name: hydrogen--thioacetone curve_x: 1.00 shortname: 2.02.06_1.00_hydrogen--thioacetone geometry: NCIA_D442x10:2.02.06_100 reference_value: -0.847 group: PS tags: "H-S,H-S2,scaling=1.00,equilibrium,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.06 hydrogen--thioacetone 1.05 curve: 2.02.06 curve_name: hydrogen--thioacetone curve_x: 1.05 shortname: 2.02.06_1.05_hydrogen--thioacetone geometry: NCIA_D442x10:2.02.06_105 reference_value: -0.820 group: PS tags: "H-S,H-S2,scaling=1.05,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.06 hydrogen--thioacetone 1.10 curve: 2.02.06 curve_name: hydrogen--thioacetone curve_x: 1.10 shortname: 2.02.06_1.10_hydrogen--thioacetone geometry: NCIA_D442x10:2.02.06_110 reference_value: -0.755 group: PS tags: "H-S,H-S2,scaling=1.10,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.06 hydrogen--thioacetone 1.25 curve: 2.02.06 curve_name: hydrogen--thioacetone curve_x: 1.25 shortname: 2.02.06_1.25_hydrogen--thioacetone geometry: NCIA_D442x10:2.02.06_125 reference_value: -0.508 group: PS tags: "H-S,H-S2,scaling=1.25,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.06 hydrogen--thioacetone 1.50 curve: 2.02.06 curve_name: hydrogen--thioacetone curve_x: 1.50 shortname: 2.02.06_1.50_hydrogen--thioacetone geometry: NCIA_D442x10:2.02.06_150 reference_value: -0.230 group: PS tags: "H-S,H-S2,scaling=1.50,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.06 hydrogen--thioacetone 2.00 curve: 2.02.06 curve_name: hydrogen--thioacetone curve_x: 2.00 shortname: 2.02.06_2.00_hydrogen--thioacetone geometry: NCIA_D442x10:2.02.06_200 reference_value: -0.056 group: PS tags: "H-S,H-S2,scaling=2.00,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.01 cyclohexane--diphosphine 0.80 curve: 2.03.01 curve_name: cyclohexane--diphosphine curve_x: 0.80 shortname: 2.03.01_0.80_cyclohexane--diphosphine geometry: NCIA_D442x10:2.03.01_080 reference_value: 0.500 group: PS tags: "C-P,C1c-P1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.01 cyclohexane--diphosphine 0.85 curve: 2.03.01 curve_name: cyclohexane--diphosphine curve_x: 0.85 shortname: 2.03.01_0.85_cyclohexane--diphosphine geometry: NCIA_D442x10:2.03.01_085 reference_value: -1.036 group: PS tags: "C-P,C1c-P1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.01 cyclohexane--diphosphine 0.90 curve: 2.03.01 curve_name: cyclohexane--diphosphine curve_x: 0.90 shortname: 2.03.01_0.90_cyclohexane--diphosphine geometry: NCIA_D442x10:2.03.01_090 reference_value: -1.870 group: PS tags: "C-P,C1c-P1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.01 cyclohexane--diphosphine 0.95 curve: 2.03.01 curve_name: cyclohexane--diphosphine curve_x: 0.95 shortname: 2.03.01_0.95_cyclohexane--diphosphine geometry: NCIA_D442x10:2.03.01_095 reference_value: -2.250 group: PS tags: "C-P,C1c-P1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.01 cyclohexane--diphosphine 1.00 curve: 2.03.01 curve_name: cyclohexane--diphosphine curve_x: 1.00 shortname: 2.03.01_1.00_cyclohexane--diphosphine geometry: NCIA_D442x10:2.03.01_100 reference_value: -2.348 group: PS tags: "C-P,C1c-P1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.01 cyclohexane--diphosphine 1.05 curve: 2.03.01 curve_name: cyclohexane--diphosphine curve_x: 1.05 shortname: 2.03.01_1.05_cyclohexane--diphosphine geometry: NCIA_D442x10:2.03.01_105 reference_value: -2.280 group: PS tags: "C-P,C1c-P1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.01 cyclohexane--diphosphine 1.10 curve: 2.03.01 curve_name: cyclohexane--diphosphine curve_x: 1.10 shortname: 2.03.01_1.10_cyclohexane--diphosphine geometry: NCIA_D442x10:2.03.01_110 reference_value: -2.121 group: PS tags: "C-P,C1c-P1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.01 cyclohexane--diphosphine 1.25 curve: 2.03.01 curve_name: cyclohexane--diphosphine curve_x: 1.25 shortname: 2.03.01_1.25_cyclohexane--diphosphine geometry: NCIA_D442x10:2.03.01_125 reference_value: -1.498 group: PS tags: "C-P,C1c-P1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.01 cyclohexane--diphosphine 1.50 curve: 2.03.01 curve_name: cyclohexane--diphosphine curve_x: 1.50 shortname: 2.03.01_1.50_cyclohexane--diphosphine geometry: NCIA_D442x10:2.03.01_150 reference_value: -0.727 group: PS tags: "C-P,C1c-P1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.01 cyclohexane--diphosphine 2.00 curve: 2.03.01 curve_name: cyclohexane--diphosphine curve_x: 2.00 shortname: 2.03.01_2.00_cyclohexane--diphosphine geometry: NCIA_D442x10:2.03.01_200 reference_value: -0.185 group: PS tags: "C-P,C1c-P1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.10 23dimethylbutane--diphosphine 0.80 curve: 2.03.10 curve_name: 23dimethylbutane--diphosphine curve_x: 0.80 shortname: 2.03.10_0.80_23dimethylbutane--diphosphine geometry: NCIA_D442x10:2.03.10_080 reference_value: 0.542 group: PS tags: "C-P,C1-P1,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.10 23dimethylbutane--diphosphine 0.85 curve: 2.03.10 curve_name: 23dimethylbutane--diphosphine curve_x: 0.85 shortname: 2.03.10_0.85_23dimethylbutane--diphosphine geometry: NCIA_D442x10:2.03.10_085 reference_value: -1.107 group: PS tags: "C-P,C1-P1,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.10 23dimethylbutane--diphosphine 0.90 curve: 2.03.10 curve_name: 23dimethylbutane--diphosphine curve_x: 0.90 shortname: 2.03.10_0.90_23dimethylbutane--diphosphine geometry: NCIA_D442x10:2.03.10_090 reference_value: -2.066 group: PS tags: "C-P,C1-P1,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.10 23dimethylbutane--diphosphine 0.95 curve: 2.03.10 curve_name: 23dimethylbutane--diphosphine curve_x: 0.95 shortname: 2.03.10_0.95_23dimethylbutane--diphosphine geometry: NCIA_D442x10:2.03.10_095 reference_value: -2.557 group: PS tags: "C-P,C1-P1,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.10 23dimethylbutane--diphosphine 1.00 curve: 2.03.10 curve_name: 23dimethylbutane--diphosphine curve_x: 1.00 shortname: 2.03.10_1.00_23dimethylbutane--diphosphine geometry: NCIA_D442x10:2.03.10_100 reference_value: -2.740 group: PS tags: "C-P,C1-P1,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.10 23dimethylbutane--diphosphine 1.05 curve: 2.03.10 curve_name: 23dimethylbutane--diphosphine curve_x: 1.05 shortname: 2.03.10_1.05_23dimethylbutane--diphosphine geometry: NCIA_D442x10:2.03.10_105 reference_value: -2.727 group: PS tags: "C-P,C1-P1,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.10 23dimethylbutane--diphosphine 1.10 curve: 2.03.10 curve_name: 23dimethylbutane--diphosphine curve_x: 1.10 shortname: 2.03.10_1.10_23dimethylbutane--diphosphine geometry: NCIA_D442x10:2.03.10_110 reference_value: -2.597 group: PS tags: "C-P,C1-P1,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.10 23dimethylbutane--diphosphine 1.25 curve: 2.03.10 curve_name: 23dimethylbutane--diphosphine curve_x: 1.25 shortname: 2.03.10_1.25_23dimethylbutane--diphosphine geometry: NCIA_D442x10:2.03.10_125 reference_value: -1.949 group: PS tags: "C-P,C1-P1,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.10 23dimethylbutane--diphosphine 1.50 curve: 2.03.10 curve_name: 23dimethylbutane--diphosphine curve_x: 1.50 shortname: 2.03.10_1.50_23dimethylbutane--diphosphine geometry: NCIA_D442x10:2.03.10_150 reference_value: -1.014 group: PS tags: "C-P,C1-P1,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.10 23dimethylbutane--diphosphine 2.00 curve: 2.03.10 curve_name: 23dimethylbutane--diphosphine curve_x: 2.00 shortname: 2.03.10_2.00_23dimethylbutane--diphosphine geometry: NCIA_D442x10:2.03.10_200 reference_value: -0.272 group: PS tags: "C-P,C1-P1,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.13 benzene--diphosphine 0.80 curve: 2.03.13 curve_name: benzene--diphosphine curve_x: 0.80 shortname: 2.03.13_0.80_benzene--diphosphine geometry: NCIA_D442x10:2.03.13_080 reference_value: 1.562 group: PS tags: "C-P,C0-P1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.13 benzene--diphosphine 0.85 curve: 2.03.13 curve_name: benzene--diphosphine curve_x: 0.85 shortname: 2.03.13_0.85_benzene--diphosphine geometry: NCIA_D442x10:2.03.13_085 reference_value: -1.474 group: PS tags: "C-P,C0-P1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.13 benzene--diphosphine 0.90 curve: 2.03.13 curve_name: benzene--diphosphine curve_x: 0.90 shortname: 2.03.13_0.90_benzene--diphosphine geometry: NCIA_D442x10:2.03.13_090 reference_value: -3.104 group: PS tags: "C-P,C0-P1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.13 benzene--diphosphine 0.95 curve: 2.03.13 curve_name: benzene--diphosphine curve_x: 0.95 shortname: 2.03.13_0.95_benzene--diphosphine geometry: NCIA_D442x10:2.03.13_095 reference_value: -3.844 group: PS tags: "C-P,C0-P1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.13 benzene--diphosphine 1.00 curve: 2.03.13 curve_name: benzene--diphosphine curve_x: 1.00 shortname: 2.03.13_1.00_benzene--diphosphine geometry: NCIA_D442x10:2.03.13_100 reference_value: -4.040 group: PS tags: "C-P,C0-P1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.13 benzene--diphosphine 1.05 curve: 2.03.13 curve_name: benzene--diphosphine curve_x: 1.05 shortname: 2.03.13_1.05_benzene--diphosphine geometry: NCIA_D442x10:2.03.13_105 reference_value: -3.922 group: PS tags: "C-P,C0-P1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.13 benzene--diphosphine 1.10 curve: 2.03.13 curve_name: benzene--diphosphine curve_x: 1.10 shortname: 2.03.13_1.10_benzene--diphosphine geometry: NCIA_D442x10:2.03.13_110 reference_value: -3.636 group: PS tags: "C-P,C0-P1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.13 benzene--diphosphine 1.25 curve: 2.03.13 curve_name: benzene--diphosphine curve_x: 1.25 shortname: 2.03.13_1.25_benzene--diphosphine geometry: NCIA_D442x10:2.03.13_125 reference_value: -2.532 group: PS tags: "C-P,C0-P1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.13 benzene--diphosphine 1.50 curve: 2.03.13 curve_name: benzene--diphosphine curve_x: 1.50 shortname: 2.03.13_1.50_benzene--diphosphine geometry: NCIA_D442x10:2.03.13_150 reference_value: -1.206 group: PS tags: "C-P,C0-P1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.13 benzene--diphosphine 2.00 curve: 2.03.13 curve_name: benzene--diphosphine curve_x: 2.00 shortname: 2.03.13_2.00_benzene--diphosphine geometry: NCIA_D442x10:2.03.13_200 reference_value: -0.303 group: PS tags: "C-P,C0-P1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.18 neopentane--phosphine 0.80 curve: 2.03.18 curve_name: neopentane--phosphine curve_x: 0.80 shortname: 2.03.18_0.80_neopentane--phosphine geometry: NCIA_D442x10:2.03.18_080 reference_value: 0.848 group: PS tags: "C-P,C1n-P1,scaling=0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.18 neopentane--phosphine 0.85 curve: 2.03.18 curve_name: neopentane--phosphine curve_x: 0.85 shortname: 2.03.18_0.85_neopentane--phosphine geometry: NCIA_D442x10:2.03.18_085 reference_value: -0.230 group: PS tags: "C-P,C1n-P1,scaling=0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.18 neopentane--phosphine 0.90 curve: 2.03.18 curve_name: neopentane--phosphine curve_x: 0.90 shortname: 2.03.18_0.90_neopentane--phosphine geometry: NCIA_D442x10:2.03.18_090 reference_value: -0.846 group: PS tags: "C-P,C1n-P1,scaling=0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.18 neopentane--phosphine 0.95 curve: 2.03.18 curve_name: neopentane--phosphine curve_x: 0.95 shortname: 2.03.18_0.95_neopentane--phosphine geometry: NCIA_D442x10:2.03.18_095 reference_value: -1.159 group: PS tags: "C-P,C1n-P1,scaling=0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.18 neopentane--phosphine 1.00 curve: 2.03.18 curve_name: neopentane--phosphine curve_x: 1.00 shortname: 2.03.18_1.00_neopentane--phosphine geometry: NCIA_D442x10:2.03.18_100 reference_value: -1.278 group: PS tags: "C-P,C1n-P1,scaling=1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.18 neopentane--phosphine 1.05 curve: 2.03.18 curve_name: neopentane--phosphine curve_x: 1.05 shortname: 2.03.18_1.05_neopentane--phosphine geometry: NCIA_D442x10:2.03.18_105 reference_value: -1.278 group: PS tags: "C-P,C1n-P1,scaling=1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.18 neopentane--phosphine 1.10 curve: 2.03.18 curve_name: neopentane--phosphine curve_x: 1.10 shortname: 2.03.18_1.10_neopentane--phosphine geometry: NCIA_D442x10:2.03.18_110 reference_value: -1.210 group: PS tags: "C-P,C1n-P1,scaling=1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.18 neopentane--phosphine 1.25 curve: 2.03.18 curve_name: neopentane--phosphine curve_x: 1.25 shortname: 2.03.18_1.25_neopentane--phosphine geometry: NCIA_D442x10:2.03.18_125 reference_value: -0.876 group: PS tags: "C-P,C1n-P1,scaling=1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.18 neopentane--phosphine 1.50 curve: 2.03.18 curve_name: neopentane--phosphine curve_x: 1.50 shortname: 2.03.18_1.50_neopentane--phosphine geometry: NCIA_D442x10:2.03.18_150 reference_value: -0.425 group: PS tags: "C-P,C1n-P1,scaling=1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.18 neopentane--phosphine 2.00 curve: 2.03.18 curve_name: neopentane--phosphine curve_x: 2.00 shortname: 2.03.18_2.00_neopentane--phosphine geometry: NCIA_D442x10:2.03.18_200 reference_value: -0.106 group: PS tags: "C-P,C1n-P1,scaling=2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.22 toluene--phosphorine 0.80 curve: 2.03.22 curve_name: toluene--phosphorine curve_x: 0.80 shortname: 2.03.22_0.80_toluene--phosphorine geometry: NCIA_D442x10:2.03.22_080 reference_value: 2.624 group: PS tags: "C-P,C0-P0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.22 toluene--phosphorine 0.85 curve: 2.03.22 curve_name: toluene--phosphorine curve_x: 0.85 shortname: 2.03.22_0.85_toluene--phosphorine geometry: NCIA_D442x10:2.03.22_085 reference_value: -0.887 group: PS tags: "C-P,C0-P0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.22 toluene--phosphorine 0.90 curve: 2.03.22 curve_name: toluene--phosphorine curve_x: 0.90 shortname: 2.03.22_0.90_toluene--phosphorine geometry: NCIA_D442x10:2.03.22_090 reference_value: -2.818 group: PS tags: "C-P,C0-P0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.22 toluene--phosphorine 0.95 curve: 2.03.22 curve_name: toluene--phosphorine curve_x: 0.95 shortname: 2.03.22_0.95_toluene--phosphorine geometry: NCIA_D442x10:2.03.22_095 reference_value: -3.739 group: PS tags: "C-P,C0-P0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.22 toluene--phosphorine 1.00 curve: 2.03.22 curve_name: toluene--phosphorine curve_x: 1.00 shortname: 2.03.22_1.00_toluene--phosphorine geometry: NCIA_D442x10:2.03.22_100 reference_value: -4.035 group: PS tags: "C-P,C0-P0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.22 toluene--phosphorine 1.05 curve: 2.03.22 curve_name: toluene--phosphorine curve_x: 1.05 shortname: 2.03.22_1.05_toluene--phosphorine geometry: NCIA_D442x10:2.03.22_105 reference_value: -3.963 group: PS tags: "C-P,C0-P0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.22 toluene--phosphorine 1.10 curve: 2.03.22 curve_name: toluene--phosphorine curve_x: 1.10 shortname: 2.03.22_1.10_toluene--phosphorine geometry: NCIA_D442x10:2.03.22_110 reference_value: -3.691 group: PS tags: "C-P,C0-P0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.22 toluene--phosphorine 1.25 curve: 2.03.22 curve_name: toluene--phosphorine curve_x: 1.25 shortname: 2.03.22_1.25_toluene--phosphorine geometry: NCIA_D442x10:2.03.22_125 reference_value: -2.539 group: PS tags: "C-P,C0-P0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.22 toluene--phosphorine 1.50 curve: 2.03.22 curve_name: toluene--phosphorine curve_x: 1.50 shortname: 2.03.22_1.50_toluene--phosphorine geometry: NCIA_D442x10:2.03.22_150 reference_value: -1.122 group: PS tags: "C-P,C0-P0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.22 toluene--phosphorine 2.00 curve: 2.03.22 curve_name: toluene--phosphorine curve_x: 2.00 shortname: 2.03.22_2.00_toluene--phosphorine geometry: NCIA_D442x10:2.03.22_200 reference_value: -0.214 group: PS tags: "C-P,C0-P0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.23 propane--phosphorine 0.80 curve: 2.03.23 curve_name: propane--phosphorine curve_x: 0.80 shortname: 2.03.23_0.80_propane--phosphorine geometry: NCIA_D442x10:2.03.23_080 reference_value: 1.701 group: PS tags: "C-P,C1-P0,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.23 propane--phosphorine 0.85 curve: 2.03.23 curve_name: propane--phosphorine curve_x: 0.85 shortname: 2.03.23_0.85_propane--phosphorine geometry: NCIA_D442x10:2.03.23_085 reference_value: -0.813 group: PS tags: "C-P,C1-P0,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.23 propane--phosphorine 0.90 curve: 2.03.23 curve_name: propane--phosphorine curve_x: 0.90 shortname: 2.03.23_0.90_propane--phosphorine geometry: NCIA_D442x10:2.03.23_090 reference_value: -2.151 group: PS tags: "C-P,C1-P0,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.23 propane--phosphorine 0.95 curve: 2.03.23 curve_name: propane--phosphorine curve_x: 0.95 shortname: 2.03.23_0.95_propane--phosphorine geometry: NCIA_D442x10:2.03.23_095 reference_value: -2.756 group: PS tags: "C-P,C1-P0,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.23 propane--phosphorine 1.00 curve: 2.03.23 curve_name: propane--phosphorine curve_x: 1.00 shortname: 2.03.23_1.00_propane--phosphorine geometry: NCIA_D442x10:2.03.23_100 reference_value: -2.919 group: PS tags: "C-P,C1-P0,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.23 propane--phosphorine 1.05 curve: 2.03.23 curve_name: propane--phosphorine curve_x: 1.05 shortname: 2.03.23_1.05_propane--phosphorine geometry: NCIA_D442x10:2.03.23_105 reference_value: -2.831 group: PS tags: "C-P,C1-P0,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.23 propane--phosphorine 1.10 curve: 2.03.23 curve_name: propane--phosphorine curve_x: 1.10 shortname: 2.03.23_1.10_propane--phosphorine geometry: NCIA_D442x10:2.03.23_110 reference_value: -2.613 group: PS tags: "C-P,C1-P0,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.23 propane--phosphorine 1.25 curve: 2.03.23 curve_name: propane--phosphorine curve_x: 1.25 shortname: 2.03.23_1.25_propane--phosphorine geometry: NCIA_D442x10:2.03.23_125 reference_value: -1.779 group: PS tags: "C-P,C1-P0,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.23 propane--phosphorine 1.50 curve: 2.03.23 curve_name: propane--phosphorine curve_x: 1.50 shortname: 2.03.23_1.50_propane--phosphorine geometry: NCIA_D442x10:2.03.23_150 reference_value: -0.810 group: PS tags: "C-P,C1-P0,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.23 propane--phosphorine 2.00 curve: 2.03.23 curve_name: propane--phosphorine curve_x: 2.00 shortname: 2.03.23_2.00_propane--phosphorine geometry: NCIA_D442x10:2.03.23_200 reference_value: -0.190 group: PS tags: "C-P,C1-P0,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.26 cyclohexane--phosphorine 0.80 curve: 2.03.26 curve_name: cyclohexane--phosphorine curve_x: 0.80 shortname: 2.03.26_0.80_cyclohexane--phosphorine geometry: NCIA_D442x10:2.03.26_080 reference_value: 1.677 group: PS tags: "C-P,C1c-P0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.26 cyclohexane--phosphorine 0.85 curve: 2.03.26 curve_name: cyclohexane--phosphorine curve_x: 0.85 shortname: 2.03.26_0.85_cyclohexane--phosphorine geometry: NCIA_D442x10:2.03.26_085 reference_value: -0.947 group: PS tags: "C-P,C1c-P0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.26 cyclohexane--phosphorine 0.90 curve: 2.03.26 curve_name: cyclohexane--phosphorine curve_x: 0.90 shortname: 2.03.26_0.90_cyclohexane--phosphorine geometry: NCIA_D442x10:2.03.26_090 reference_value: -2.353 group: PS tags: "C-P,C1c-P0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.26 cyclohexane--phosphorine 0.95 curve: 2.03.26 curve_name: cyclohexane--phosphorine curve_x: 0.95 shortname: 2.03.26_0.95_cyclohexane--phosphorine geometry: NCIA_D442x10:2.03.26_095 reference_value: -2.994 group: PS tags: "C-P,C1c-P0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.26 cyclohexane--phosphorine 1.00 curve: 2.03.26 curve_name: cyclohexane--phosphorine curve_x: 1.00 shortname: 2.03.26_1.00_cyclohexane--phosphorine geometry: NCIA_D442x10:2.03.26_100 reference_value: -3.173 group: PS tags: "C-P,C1c-P0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.26 cyclohexane--phosphorine 1.05 curve: 2.03.26 curve_name: cyclohexane--phosphorine curve_x: 1.05 shortname: 2.03.26_1.05_cyclohexane--phosphorine geometry: NCIA_D442x10:2.03.26_105 reference_value: -3.088 group: PS tags: "C-P,C1c-P0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.26 cyclohexane--phosphorine 1.10 curve: 2.03.26 curve_name: cyclohexane--phosphorine curve_x: 1.10 shortname: 2.03.26_1.10_cyclohexane--phosphorine geometry: NCIA_D442x10:2.03.26_110 reference_value: -2.864 group: PS tags: "C-P,C1c-P0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.26 cyclohexane--phosphorine 1.25 curve: 2.03.26 curve_name: cyclohexane--phosphorine curve_x: 1.25 shortname: 2.03.26_1.25_cyclohexane--phosphorine geometry: NCIA_D442x10:2.03.26_125 reference_value: -1.983 group: PS tags: "C-P,C1c-P0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.26 cyclohexane--phosphorine 1.50 curve: 2.03.26 curve_name: cyclohexane--phosphorine curve_x: 1.50 shortname: 2.03.26_1.50_cyclohexane--phosphorine geometry: NCIA_D442x10:2.03.26_150 reference_value: -0.929 group: PS tags: "C-P,C1c-P0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.26 cyclohexane--phosphorine 2.00 curve: 2.03.26 curve_name: cyclohexane--phosphorine curve_x: 2.00 shortname: 2.03.26_2.00_cyclohexane--phosphorine geometry: NCIA_D442x10:2.03.26_200 reference_value: -0.225 group: PS tags: "C-P,C1c-P0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.28 neopentane--phosphorine 0.80 curve: 2.03.28 curve_name: neopentane--phosphorine curve_x: 0.80 shortname: 2.03.28_0.80_neopentane--phosphorine geometry: NCIA_D442x10:2.03.28_080 reference_value: 1.463 group: PS tags: "C-P,C1n-P0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.28 neopentane--phosphorine 0.85 curve: 2.03.28 curve_name: neopentane--phosphorine curve_x: 0.85 shortname: 2.03.28_0.85_neopentane--phosphorine geometry: NCIA_D442x10:2.03.28_085 reference_value: -0.844 group: PS tags: "C-P,C1n-P0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.28 neopentane--phosphorine 0.90 curve: 2.03.28 curve_name: neopentane--phosphorine curve_x: 0.90 shortname: 2.03.28_0.90_neopentane--phosphorine geometry: NCIA_D442x10:2.03.28_090 reference_value: -2.102 group: PS tags: "C-P,C1n-P0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.28 neopentane--phosphorine 0.95 curve: 2.03.28 curve_name: neopentane--phosphorine curve_x: 0.95 shortname: 2.03.28_0.95_neopentane--phosphorine geometry: NCIA_D442x10:2.03.28_095 reference_value: -2.695 group: PS tags: "C-P,C1n-P0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.28 neopentane--phosphorine 1.00 curve: 2.03.28 curve_name: neopentane--phosphorine curve_x: 1.00 shortname: 2.03.28_1.00_neopentane--phosphorine geometry: NCIA_D442x10:2.03.28_100 reference_value: -2.879 group: PS tags: "C-P,C1n-P0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.28 neopentane--phosphorine 1.05 curve: 2.03.28 curve_name: neopentane--phosphorine curve_x: 1.05 shortname: 2.03.28_1.05_neopentane--phosphorine geometry: NCIA_D442x10:2.03.28_105 reference_value: -2.823 group: PS tags: "C-P,C1n-P0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.28 neopentane--phosphorine 1.10 curve: 2.03.28 curve_name: neopentane--phosphorine curve_x: 1.10 shortname: 2.03.28_1.10_neopentane--phosphorine geometry: NCIA_D442x10:2.03.28_110 reference_value: -2.638 group: PS tags: "C-P,C1n-P0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.28 neopentane--phosphorine 1.25 curve: 2.03.28 curve_name: neopentane--phosphorine curve_x: 1.25 shortname: 2.03.28_1.25_neopentane--phosphorine geometry: NCIA_D442x10:2.03.28_125 reference_value: -1.865 group: PS tags: "C-P,C1n-P0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.28 neopentane--phosphorine 1.50 curve: 2.03.28 curve_name: neopentane--phosphorine curve_x: 1.50 shortname: 2.03.28_1.50_neopentane--phosphorine geometry: NCIA_D442x10:2.03.28_150 reference_value: -0.898 group: PS tags: "C-P,C1n-P0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.28 neopentane--phosphorine 2.00 curve: 2.03.28 curve_name: neopentane--phosphorine curve_x: 2.00 shortname: 2.03.28_2.00_neopentane--phosphorine geometry: NCIA_D442x10:2.03.28_200 reference_value: -0.224 group: PS tags: "C-P,C1n-P0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.31 cyclobutadiene--phosphorine 0.80 curve: 2.03.31 curve_name: cyclobutadiene--phosphorine curve_x: 0.80 shortname: 2.03.31_0.80_cyclobutadiene--phosphorine geometry: NCIA_D442x10:2.03.31_080 reference_value: 1.594 group: PS tags: "C-P,C2-P0,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.31 cyclobutadiene--phosphorine 0.85 curve: 2.03.31 curve_name: cyclobutadiene--phosphorine curve_x: 0.85 shortname: 2.03.31_0.85_cyclobutadiene--phosphorine geometry: NCIA_D442x10:2.03.31_085 reference_value: -0.730 group: PS tags: "C-P,C2-P0,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.31 cyclobutadiene--phosphorine 0.90 curve: 2.03.31 curve_name: cyclobutadiene--phosphorine curve_x: 0.90 shortname: 2.03.31_0.90_cyclobutadiene--phosphorine geometry: NCIA_D442x10:2.03.31_090 reference_value: -2.022 group: PS tags: "C-P,C2-P0,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.31 cyclobutadiene--phosphorine 0.95 curve: 2.03.31 curve_name: cyclobutadiene--phosphorine curve_x: 0.95 shortname: 2.03.31_0.95_cyclobutadiene--phosphorine geometry: NCIA_D442x10:2.03.31_095 reference_value: -2.645 group: PS tags: "C-P,C2-P0,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.31 cyclobutadiene--phosphorine 1.00 curve: 2.03.31 curve_name: cyclobutadiene--phosphorine curve_x: 1.00 shortname: 2.03.31_1.00_cyclobutadiene--phosphorine geometry: NCIA_D442x10:2.03.31_100 reference_value: -2.849 group: PS tags: "C-P,C2-P0,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.31 cyclobutadiene--phosphorine 1.05 curve: 2.03.31 curve_name: cyclobutadiene--phosphorine curve_x: 1.05 shortname: 2.03.31_1.05_cyclobutadiene--phosphorine geometry: NCIA_D442x10:2.03.31_105 reference_value: -2.802 group: PS tags: "C-P,C2-P0,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.31 cyclobutadiene--phosphorine 1.10 curve: 2.03.31 curve_name: cyclobutadiene--phosphorine curve_x: 1.10 shortname: 2.03.31_1.10_cyclobutadiene--phosphorine geometry: NCIA_D442x10:2.03.31_110 reference_value: -2.618 group: PS tags: "C-P,C2-P0,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.31 cyclobutadiene--phosphorine 1.25 curve: 2.03.31 curve_name: cyclobutadiene--phosphorine curve_x: 1.25 shortname: 2.03.31_1.25_cyclobutadiene--phosphorine geometry: NCIA_D442x10:2.03.31_125 reference_value: -1.830 group: PS tags: "C-P,C2-P0,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.31 cyclobutadiene--phosphorine 1.50 curve: 2.03.31 curve_name: cyclobutadiene--phosphorine curve_x: 1.50 shortname: 2.03.31_1.50_cyclobutadiene--phosphorine geometry: NCIA_D442x10:2.03.31_150 reference_value: -0.846 group: PS tags: "C-P,C2-P0,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.31 cyclobutadiene--phosphorine 2.00 curve: 2.03.31 curve_name: cyclobutadiene--phosphorine curve_x: 2.00 shortname: 2.03.31_2.00_cyclobutadiene--phosphorine geometry: NCIA_D442x10:2.03.31_200 reference_value: -0.190 group: PS tags: "C-P,C2-P0,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.34 ethyne--phosphorine 0.80 curve: 2.03.34 curve_name: ethyne--phosphorine curve_x: 0.80 shortname: 2.03.34_0.80_ethyne--phosphorine geometry: NCIA_D442x10:2.03.34_080 reference_value: 0.679 group: PS tags: "C-P,C3-P0,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.34 ethyne--phosphorine 0.85 curve: 2.03.34 curve_name: ethyne--phosphorine curve_x: 0.85 shortname: 2.03.34_0.85_ethyne--phosphorine geometry: NCIA_D442x10:2.03.34_085 reference_value: -1.018 group: PS tags: "C-P,C3-P0,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.34 ethyne--phosphorine 0.90 curve: 2.03.34 curve_name: ethyne--phosphorine curve_x: 0.90 shortname: 2.03.34_0.90_ethyne--phosphorine geometry: NCIA_D442x10:2.03.34_090 reference_value: -1.941 group: PS tags: "C-P,C3-P0,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.34 ethyne--phosphorine 0.95 curve: 2.03.34 curve_name: ethyne--phosphorine curve_x: 0.95 shortname: 2.03.34_0.95_ethyne--phosphorine geometry: NCIA_D442x10:2.03.34_095 reference_value: -2.365 group: PS tags: "C-P,C3-P0,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.34 ethyne--phosphorine 1.00 curve: 2.03.34 curve_name: ethyne--phosphorine curve_x: 1.00 shortname: 2.03.34_1.00_ethyne--phosphorine geometry: NCIA_D442x10:2.03.34_100 reference_value: -2.483 group: PS tags: "C-P,C3-P0,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.34 ethyne--phosphorine 1.05 curve: 2.03.34 curve_name: ethyne--phosphorine curve_x: 1.05 shortname: 2.03.34_1.05_ethyne--phosphorine geometry: NCIA_D442x10:2.03.34_105 reference_value: -2.419 group: PS tags: "C-P,C3-P0,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.34 ethyne--phosphorine 1.10 curve: 2.03.34 curve_name: ethyne--phosphorine curve_x: 1.10 shortname: 2.03.34_1.10_ethyne--phosphorine geometry: NCIA_D442x10:2.03.34_110 reference_value: -2.258 group: PS tags: "C-P,C3-P0,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.34 ethyne--phosphorine 1.25 curve: 2.03.34 curve_name: ethyne--phosphorine curve_x: 1.25 shortname: 2.03.34_1.25_ethyne--phosphorine geometry: NCIA_D442x10:2.03.34_125 reference_value: -1.621 group: PS tags: "C-P,C3-P0,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.34 ethyne--phosphorine 1.50 curve: 2.03.34 curve_name: ethyne--phosphorine curve_x: 1.50 shortname: 2.03.34_1.50_ethyne--phosphorine geometry: NCIA_D442x10:2.03.34_150 reference_value: -0.831 group: PS tags: "C-P,C3-P0,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.34 ethyne--phosphorine 2.00 curve: 2.03.34 curve_name: ethyne--phosphorine curve_x: 2.00 shortname: 2.03.34_2.00_ethyne--phosphorine geometry: NCIA_D442x10:2.03.34_200 reference_value: -0.250 group: PS tags: "C-P,C3-P0,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.37 propene--phosphorus4 0.80 curve: 2.03.37 curve_name: propene--phosphorus4 curve_x: 0.80 shortname: 2.03.37_0.80_propene--phosphorus4 geometry: NCIA_D442x10:2.03.37_080 reference_value: 5.139 group: PS tags: "C-P,C2-P1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.37 propene--phosphorus4 0.85 curve: 2.03.37 curve_name: propene--phosphorus4 curve_x: 0.85 shortname: 2.03.37_0.85_propene--phosphorus4 geometry: NCIA_D442x10:2.03.37_085 reference_value: 0.641 group: PS tags: "C-P,C2-P1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.37 propene--phosphorus4 0.90 curve: 2.03.37 curve_name: propene--phosphorus4 curve_x: 0.90 shortname: 2.03.37_0.90_propene--phosphorus4 geometry: NCIA_D442x10:2.03.37_090 reference_value: -1.682 group: PS tags: "C-P,C2-P1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.37 propene--phosphorus4 0.95 curve: 2.03.37 curve_name: propene--phosphorus4 curve_x: 0.95 shortname: 2.03.37_0.95_propene--phosphorus4 geometry: NCIA_D442x10:2.03.37_095 reference_value: -2.714 group: PS tags: "C-P,C2-P1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.37 propene--phosphorus4 1.00 curve: 2.03.37 curve_name: propene--phosphorus4 curve_x: 1.00 shortname: 2.03.37_1.00_propene--phosphorus4 geometry: NCIA_D442x10:2.03.37_100 reference_value: -3.014 group: PS tags: "C-P,C2-P1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.37 propene--phosphorus4 1.05 curve: 2.03.37 curve_name: propene--phosphorus4 curve_x: 1.05 shortname: 2.03.37_1.05_propene--phosphorus4 geometry: NCIA_D442x10:2.03.37_105 reference_value: -2.927 group: PS tags: "C-P,C2-P1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.37 propene--phosphorus4 1.10 curve: 2.03.37 curve_name: propene--phosphorus4 curve_x: 1.10 shortname: 2.03.37_1.10_propene--phosphorus4 geometry: NCIA_D442x10:2.03.37_110 reference_value: -2.656 group: PS tags: "C-P,C2-P1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.37 propene--phosphorus4 1.25 curve: 2.03.37 curve_name: propene--phosphorus4 curve_x: 1.25 shortname: 2.03.37_1.25_propene--phosphorus4 geometry: NCIA_D442x10:2.03.37_125 reference_value: -1.657 group: PS tags: "C-P,C2-P1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.37 propene--phosphorus4 1.50 curve: 2.03.37 curve_name: propene--phosphorus4 curve_x: 1.50 shortname: 2.03.37_1.50_propene--phosphorus4 geometry: NCIA_D442x10:2.03.37_150 reference_value: -0.645 group: PS tags: "C-P,C2-P1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.37 propene--phosphorus4 2.00 curve: 2.03.37 curve_name: propene--phosphorus4 curve_x: 2.00 shortname: 2.03.37_2.00_propene--phosphorus4 geometry: NCIA_D442x10:2.03.37_200 reference_value: -0.120 group: PS tags: "C-P,C2-P1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.41 propyne--diphosphine 0.80 curve: 2.03.41 curve_name: propyne--diphosphine curve_x: 0.80 shortname: 2.03.41_0.80_propyne--diphosphine geometry: NCIA_D442x10:2.03.41_080 reference_value: 2.267 group: PS tags: "C-P,C3-P1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.41 propyne--diphosphine 0.85 curve: 2.03.41 curve_name: propyne--diphosphine curve_x: 0.85 shortname: 2.03.41_0.85_propyne--diphosphine geometry: NCIA_D442x10:2.03.41_085 reference_value: -0.828 group: PS tags: "C-P,C3-P1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.41 propyne--diphosphine 0.90 curve: 2.03.41 curve_name: propyne--diphosphine curve_x: 0.90 shortname: 2.03.41_0.90_propyne--diphosphine geometry: NCIA_D442x10:2.03.41_090 reference_value: -2.484 group: PS tags: "C-P,C3-P1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.41 propyne--diphosphine 0.95 curve: 2.03.41 curve_name: propyne--diphosphine curve_x: 0.95 shortname: 2.03.41_0.95_propyne--diphosphine geometry: NCIA_D442x10:2.03.41_095 reference_value: -3.231 group: PS tags: "C-P,C3-P1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.41 propyne--diphosphine 1.00 curve: 2.03.41 curve_name: propyne--diphosphine curve_x: 1.00 shortname: 2.03.41_1.00_propyne--diphosphine geometry: NCIA_D442x10:2.03.41_100 reference_value: -3.427 group: PS tags: "C-P,C3-P1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.41 propyne--diphosphine 1.05 curve: 2.03.41 curve_name: propyne--diphosphine curve_x: 1.05 shortname: 2.03.41_1.05_propyne--diphosphine geometry: NCIA_D442x10:2.03.41_105 reference_value: -3.310 group: PS tags: "C-P,C3-P1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.41 propyne--diphosphine 1.10 curve: 2.03.41 curve_name: propyne--diphosphine curve_x: 1.10 shortname: 2.03.41_1.10_propyne--diphosphine geometry: NCIA_D442x10:2.03.41_110 reference_value: -3.034 group: PS tags: "C-P,C3-P1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.41 propyne--diphosphine 1.25 curve: 2.03.41 curve_name: propyne--diphosphine curve_x: 1.25 shortname: 2.03.41_1.25_propyne--diphosphine geometry: NCIA_D442x10:2.03.41_125 reference_value: -2.007 group: PS tags: "C-P,C3-P1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.41 propyne--diphosphine 1.50 curve: 2.03.41 curve_name: propyne--diphosphine curve_x: 1.50 shortname: 2.03.41_1.50_propyne--diphosphine geometry: NCIA_D442x10:2.03.41_150 reference_value: -0.864 group: PS tags: "C-P,C3-P1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.41 propyne--diphosphine 2.00 curve: 2.03.41 curve_name: propyne--diphosphine curve_x: 2.00 shortname: 2.03.41_2.00_propyne--diphosphine geometry: NCIA_D442x10:2.03.41_200 reference_value: -0.185 group: PS tags: "C-P,C3-P1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.45 benzene--diphosphene 0.80 curve: 2.03.45 curve_name: benzene--diphosphene curve_x: 0.80 shortname: 2.03.45_0.80_benzene--diphosphene geometry: NCIA_D442x10:2.03.45_080 reference_value: 6.475 group: PS tags: "C-P,C0-P2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.45 benzene--diphosphene 0.85 curve: 2.03.45 curve_name: benzene--diphosphene curve_x: 0.85 shortname: 2.03.45_0.85_benzene--diphosphene geometry: NCIA_D442x10:2.03.45_085 reference_value: 1.124 group: PS tags: "C-P,C0-P2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.45 benzene--diphosphene 0.90 curve: 2.03.45 curve_name: benzene--diphosphene curve_x: 0.90 shortname: 2.03.45_0.90_benzene--diphosphene geometry: NCIA_D442x10:2.03.45_090 reference_value: -1.828 group: PS tags: "C-P,C0-P2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.45 benzene--diphosphene 0.95 curve: 2.03.45 curve_name: benzene--diphosphene curve_x: 0.95 shortname: 2.03.45_0.95_benzene--diphosphene geometry: NCIA_D442x10:2.03.45_095 reference_value: -3.255 group: PS tags: "C-P,C0-P2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.45 benzene--diphosphene 1.00 curve: 2.03.45 curve_name: benzene--diphosphene curve_x: 1.00 shortname: 2.03.45_1.00_benzene--diphosphene geometry: NCIA_D442x10:2.03.45_100 reference_value: -3.763 group: PS tags: "C-P,C0-P2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.45 benzene--diphosphene 1.05 curve: 2.03.45 curve_name: benzene--diphosphene curve_x: 1.05 shortname: 2.03.45_1.05_benzene--diphosphene geometry: NCIA_D442x10:2.03.45_105 reference_value: -3.754 group: PS tags: "C-P,C0-P2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.45 benzene--diphosphene 1.10 curve: 2.03.45 curve_name: benzene--diphosphene curve_x: 1.10 shortname: 2.03.45_1.10_benzene--diphosphene geometry: NCIA_D442x10:2.03.45_110 reference_value: -3.477 group: PS tags: "C-P,C0-P2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.45 benzene--diphosphene 1.25 curve: 2.03.45 curve_name: benzene--diphosphene curve_x: 1.25 shortname: 2.03.45_1.25_benzene--diphosphene geometry: NCIA_D442x10:2.03.45_125 reference_value: -2.253 group: PS tags: "C-P,C0-P2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.45 benzene--diphosphene 1.50 curve: 2.03.45 curve_name: benzene--diphosphene curve_x: 1.50 shortname: 2.03.45_1.50_benzene--diphosphene geometry: NCIA_D442x10:2.03.45_150 reference_value: -0.879 group: PS tags: "C-P,C0-P2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.45 benzene--diphosphene 2.00 curve: 2.03.45 curve_name: benzene--diphosphene curve_x: 2.00 shortname: 2.03.45_2.00_benzene--diphosphene geometry: NCIA_D442x10:2.03.45_200 reference_value: -0.148 group: PS tags: "C-P,C0-P2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.49 23dimethylbutane--diphosphene 0.80 curve: 2.03.49 curve_name: 23dimethylbutane--diphosphene curve_x: 0.80 shortname: 2.03.49_0.80_23dimethylbutane--diphosphene geometry: NCIA_D442x10:2.03.49_080 reference_value: 1.019 group: PS tags: "C-P,C1-P2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.49 23dimethylbutane--diphosphene 0.85 curve: 2.03.49 curve_name: 23dimethylbutane--diphosphene curve_x: 0.85 shortname: 2.03.49_0.85_23dimethylbutane--diphosphene geometry: NCIA_D442x10:2.03.49_085 reference_value: -0.322 group: PS tags: "C-P,C1-P2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.49 23dimethylbutane--diphosphene 0.90 curve: 2.03.49 curve_name: 23dimethylbutane--diphosphene curve_x: 0.90 shortname: 2.03.49_0.90_23dimethylbutane--diphosphene geometry: NCIA_D442x10:2.03.49_090 reference_value: -1.176 group: PS tags: "C-P,C1-P2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.49 23dimethylbutane--diphosphene 0.95 curve: 2.03.49 curve_name: 23dimethylbutane--diphosphene curve_x: 0.95 shortname: 2.03.49_0.95_23dimethylbutane--diphosphene geometry: NCIA_D442x10:2.03.49_095 reference_value: -1.681 group: PS tags: "C-P,C1-P2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.49 23dimethylbutane--diphosphene 1.00 curve: 2.03.49 curve_name: 23dimethylbutane--diphosphene curve_x: 1.00 shortname: 2.03.49_1.00_23dimethylbutane--diphosphene geometry: NCIA_D442x10:2.03.49_100 reference_value: -1.940 group: PS tags: "C-P,C1-P2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.49 23dimethylbutane--diphosphene 1.05 curve: 2.03.49 curve_name: 23dimethylbutane--diphosphene curve_x: 1.05 shortname: 2.03.49_1.05_23dimethylbutane--diphosphene geometry: NCIA_D442x10:2.03.49_105 reference_value: -2.030 group: PS tags: "C-P,C1-P2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.49 23dimethylbutane--diphosphene 1.10 curve: 2.03.49 curve_name: 23dimethylbutane--diphosphene curve_x: 1.10 shortname: 2.03.49_1.10_23dimethylbutane--diphosphene geometry: NCIA_D442x10:2.03.49_110 reference_value: -2.009 group: PS tags: "C-P,C1-P2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.49 23dimethylbutane--diphosphene 1.25 curve: 2.03.49 curve_name: 23dimethylbutane--diphosphene curve_x: 1.25 shortname: 2.03.49_1.25_23dimethylbutane--diphosphene geometry: NCIA_D442x10:2.03.49_125 reference_value: -1.636 group: PS tags: "C-P,C1-P2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.49 23dimethylbutane--diphosphene 1.50 curve: 2.03.49 curve_name: 23dimethylbutane--diphosphene curve_x: 1.50 shortname: 2.03.49_1.50_23dimethylbutane--diphosphene geometry: NCIA_D442x10:2.03.49_150 reference_value: -0.920 group: PS tags: "C-P,C1-P2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.49 23dimethylbutane--diphosphene 2.00 curve: 2.03.49 curve_name: 23dimethylbutane--diphosphene curve_x: 2.00 shortname: 2.03.49_2.00_23dimethylbutane--diphosphene geometry: NCIA_D442x10:2.03.49_200 reference_value: -0.260 group: PS tags: "C-P,C1-P2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.52 cyclohexane--diphosphene 0.80 curve: 2.03.52 curve_name: cyclohexane--diphosphene curve_x: 0.80 shortname: 2.03.52_0.80_cyclohexane--diphosphene geometry: NCIA_D442x10:2.03.52_080 reference_value: 0.439 group: PS tags: "C-P,C1c-P2,scaling=0.80,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.52 cyclohexane--diphosphene 0.85 curve: 2.03.52 curve_name: cyclohexane--diphosphene curve_x: 0.85 shortname: 2.03.52_0.85_cyclohexane--diphosphene geometry: NCIA_D442x10:2.03.52_085 reference_value: -0.895 group: PS tags: "C-P,C1c-P2,scaling=0.85,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.52 cyclohexane--diphosphene 0.90 curve: 2.03.52 curve_name: cyclohexane--diphosphene curve_x: 0.90 shortname: 2.03.52_0.90_cyclohexane--diphosphene geometry: NCIA_D442x10:2.03.52_090 reference_value: -1.686 group: PS tags: "C-P,C1c-P2,scaling=0.90,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.52 cyclohexane--diphosphene 0.95 curve: 2.03.52 curve_name: cyclohexane--diphosphene curve_x: 0.95 shortname: 2.03.52_0.95_cyclohexane--diphosphene geometry: NCIA_D442x10:2.03.52_095 reference_value: -2.104 group: PS tags: "C-P,C1c-P2,scaling=0.95,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.52 cyclohexane--diphosphene 1.00 curve: 2.03.52 curve_name: cyclohexane--diphosphene curve_x: 1.00 shortname: 2.03.52_1.00_cyclohexane--diphosphene geometry: NCIA_D442x10:2.03.52_100 reference_value: -2.271 group: PS tags: "C-P,C1c-P2,scaling=1.00,equilibrium,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.52 cyclohexane--diphosphene 1.05 curve: 2.03.52 curve_name: cyclohexane--diphosphene curve_x: 1.05 shortname: 2.03.52_1.05_cyclohexane--diphosphene geometry: NCIA_D442x10:2.03.52_105 reference_value: -2.277 group: PS tags: "C-P,C1c-P2,scaling=1.05,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.52 cyclohexane--diphosphene 1.10 curve: 2.03.52 curve_name: cyclohexane--diphosphene curve_x: 1.10 shortname: 2.03.52_1.10_cyclohexane--diphosphene geometry: NCIA_D442x10:2.03.52_110 reference_value: -2.184 group: PS tags: "C-P,C1c-P2,scaling=1.10,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.52 cyclohexane--diphosphene 1.25 curve: 2.03.52 curve_name: cyclohexane--diphosphene curve_x: 1.25 shortname: 2.03.52_1.25_cyclohexane--diphosphene geometry: NCIA_D442x10:2.03.52_125 reference_value: -1.672 group: PS tags: "C-P,C1c-P2,scaling=1.25,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.52 cyclohexane--diphosphene 1.50 curve: 2.03.52 curve_name: cyclohexane--diphosphene curve_x: 1.50 shortname: 2.03.52_1.50_cyclohexane--diphosphene geometry: NCIA_D442x10:2.03.52_150 reference_value: -0.893 group: PS tags: "C-P,C1c-P2,scaling=1.50,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.52 cyclohexane--diphosphene 2.00 curve: 2.03.52 curve_name: cyclohexane--diphosphene curve_x: 2.00 shortname: 2.03.52_2.00_cyclohexane--diphosphene geometry: NCIA_D442x10:2.03.52_200 reference_value: -0.247 group: PS tags: "C-P,C1c-P2,scaling=2.00,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.54 neohexane--diphosphene 0.80 curve: 2.03.54 curve_name: neohexane--diphosphene curve_x: 0.80 shortname: 2.03.54_0.80_neohexane--diphosphene geometry: NCIA_D442x10:2.03.54_080 reference_value: 0.847 group: PS tags: "C-P,C1n-P2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.54 neohexane--diphosphene 0.85 curve: 2.03.54 curve_name: neohexane--diphosphene curve_x: 0.85 shortname: 2.03.54_0.85_neohexane--diphosphene geometry: NCIA_D442x10:2.03.54_085 reference_value: -0.431 group: PS tags: "C-P,C1n-P2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.54 neohexane--diphosphene 0.90 curve: 2.03.54 curve_name: neohexane--diphosphene curve_x: 0.90 shortname: 2.03.54_0.90_neohexane--diphosphene geometry: NCIA_D442x10:2.03.54_090 reference_value: -1.241 group: PS tags: "C-P,C1n-P2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.54 neohexane--diphosphene 0.95 curve: 2.03.54 curve_name: neohexane--diphosphene curve_x: 0.95 shortname: 2.03.54_0.95_neohexane--diphosphene geometry: NCIA_D442x10:2.03.54_095 reference_value: -1.713 group: PS tags: "C-P,C1n-P2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.54 neohexane--diphosphene 1.00 curve: 2.03.54 curve_name: neohexane--diphosphene curve_x: 1.00 shortname: 2.03.54_1.00_neohexane--diphosphene geometry: NCIA_D442x10:2.03.54_100 reference_value: -1.947 group: PS tags: "C-P,C1n-P2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.54 neohexane--diphosphene 1.05 curve: 2.03.54 curve_name: neohexane--diphosphene curve_x: 1.05 shortname: 2.03.54_1.05_neohexane--diphosphene geometry: NCIA_D442x10:2.03.54_105 reference_value: -2.021 group: PS tags: "C-P,C1n-P2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.54 neohexane--diphosphene 1.10 curve: 2.03.54 curve_name: neohexane--diphosphene curve_x: 1.10 shortname: 2.03.54_1.10_neohexane--diphosphene geometry: NCIA_D442x10:2.03.54_110 reference_value: -1.989 group: PS tags: "C-P,C1n-P2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.54 neohexane--diphosphene 1.25 curve: 2.03.54 curve_name: neohexane--diphosphene curve_x: 1.25 shortname: 2.03.54_1.25_neohexane--diphosphene geometry: NCIA_D442x10:2.03.54_125 reference_value: -1.604 group: PS tags: "C-P,C1n-P2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.54 neohexane--diphosphene 1.50 curve: 2.03.54 curve_name: neohexane--diphosphene curve_x: 1.50 shortname: 2.03.54_1.50_neohexane--diphosphene geometry: NCIA_D442x10:2.03.54_150 reference_value: -0.896 group: PS tags: "C-P,C1n-P2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.54 neohexane--diphosphene 2.00 curve: 2.03.54 curve_name: neohexane--diphosphene curve_x: 2.00 shortname: 2.03.54_2.00_neohexane--diphosphene geometry: NCIA_D442x10:2.03.54_200 reference_value: -0.252 group: PS tags: "C-P,C1n-P2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.55 cyclopentadiene--diphosphene 0.80 curve: 2.03.55 curve_name: cyclopentadiene--diphosphene curve_x: 0.80 shortname: 2.03.55_0.80_cyclopentadiene--diphosphene geometry: NCIA_D442x10:2.03.55_080 reference_value: 2.722 group: PS tags: "C-P,C2-P2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.55 cyclopentadiene--diphosphene 0.85 curve: 2.03.55 curve_name: cyclopentadiene--diphosphene curve_x: 0.85 shortname: 2.03.55_0.85_cyclopentadiene--diphosphene geometry: NCIA_D442x10:2.03.55_085 reference_value: -0.044 group: PS tags: "C-P,C2-P2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.55 cyclopentadiene--diphosphene 0.90 curve: 2.03.55 curve_name: cyclopentadiene--diphosphene curve_x: 0.90 shortname: 2.03.55_0.90_cyclopentadiene--diphosphene geometry: NCIA_D442x10:2.03.55_090 reference_value: -1.625 group: PS tags: "C-P,C2-P2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.55 cyclopentadiene--diphosphene 0.95 curve: 2.03.55 curve_name: cyclopentadiene--diphosphene curve_x: 0.95 shortname: 2.03.55_0.95_cyclopentadiene--diphosphene geometry: NCIA_D442x10:2.03.55_095 reference_value: -2.434 group: PS tags: "C-P,C2-P2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.55 cyclopentadiene--diphosphene 1.00 curve: 2.03.55 curve_name: cyclopentadiene--diphosphene curve_x: 1.00 shortname: 2.03.55_1.00_cyclopentadiene--diphosphene geometry: NCIA_D442x10:2.03.55_100 reference_value: -2.756 group: PS tags: "C-P,C2-P2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.55 cyclopentadiene--diphosphene 1.05 curve: 2.03.55 curve_name: cyclopentadiene--diphosphene curve_x: 1.05 shortname: 2.03.55_1.05_cyclopentadiene--diphosphene geometry: NCIA_D442x10:2.03.55_105 reference_value: -2.783 group: PS tags: "C-P,C2-P2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.55 cyclopentadiene--diphosphene 1.10 curve: 2.03.55 curve_name: cyclopentadiene--diphosphene curve_x: 1.10 shortname: 2.03.55_1.10_cyclopentadiene--diphosphene geometry: NCIA_D442x10:2.03.55_110 reference_value: -2.641 group: PS tags: "C-P,C2-P2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.55 cyclopentadiene--diphosphene 1.25 curve: 2.03.55 curve_name: cyclopentadiene--diphosphene curve_x: 1.25 shortname: 2.03.55_1.25_cyclopentadiene--diphosphene geometry: NCIA_D442x10:2.03.55_125 reference_value: -1.884 group: PS tags: "C-P,C2-P2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.55 cyclopentadiene--diphosphene 1.50 curve: 2.03.55 curve_name: cyclopentadiene--diphosphene curve_x: 1.50 shortname: 2.03.55_1.50_cyclopentadiene--diphosphene geometry: NCIA_D442x10:2.03.55_150 reference_value: -0.871 group: PS tags: "C-P,C2-P2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.55 cyclopentadiene--diphosphene 2.00 curve: 2.03.55 curve_name: cyclopentadiene--diphosphene curve_x: 2.00 shortname: 2.03.55_2.00_cyclopentadiene--diphosphene geometry: NCIA_D442x10:2.03.55_200 reference_value: -0.191 group: PS tags: "C-P,C2-P2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.57 propyne--diphosphene 0.80 curve: 2.03.57 curve_name: propyne--diphosphene curve_x: 0.80 shortname: 2.03.57_0.80_propyne--diphosphene geometry: NCIA_D442x10:2.03.57_080 reference_value: 1.419 group: PS tags: "C-P,C3-P2,scaling=0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.57 propyne--diphosphene 0.85 curve: 2.03.57 curve_name: propyne--diphosphene curve_x: 0.85 shortname: 2.03.57_0.85_propyne--diphosphene geometry: NCIA_D442x10:2.03.57_085 reference_value: -0.422 group: PS tags: "C-P,C3-P2,scaling=0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.57 propyne--diphosphene 0.90 curve: 2.03.57 curve_name: propyne--diphosphene curve_x: 0.90 shortname: 2.03.57_0.90_propyne--diphosphene geometry: NCIA_D442x10:2.03.57_090 reference_value: -1.449 group: PS tags: "C-P,C3-P2,scaling=0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.57 propyne--diphosphene 0.95 curve: 2.03.57 curve_name: propyne--diphosphene curve_x: 0.95 shortname: 2.03.57_0.95_propyne--diphosphene geometry: NCIA_D442x10:2.03.57_095 reference_value: -1.947 group: PS tags: "C-P,C3-P2,scaling=0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.57 propyne--diphosphene 1.00 curve: 2.03.57 curve_name: propyne--diphosphene curve_x: 1.00 shortname: 2.03.57_1.00_propyne--diphosphene geometry: NCIA_D442x10:2.03.57_100 reference_value: -2.114 group: PS tags: "C-P,C3-P2,scaling=1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.57 propyne--diphosphene 1.05 curve: 2.03.57 curve_name: propyne--diphosphene curve_x: 1.05 shortname: 2.03.57_1.05_propyne--diphosphene geometry: NCIA_D442x10:2.03.57_105 reference_value: -2.084 group: PS tags: "C-P,C3-P2,scaling=1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.57 propyne--diphosphene 1.10 curve: 2.03.57 curve_name: propyne--diphosphene curve_x: 1.10 shortname: 2.03.57_1.10_propyne--diphosphene geometry: NCIA_D442x10:2.03.57_110 reference_value: -1.948 group: PS tags: "C-P,C3-P2,scaling=1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.57 propyne--diphosphene 1.25 curve: 2.03.57 curve_name: propyne--diphosphene curve_x: 1.25 shortname: 2.03.57_1.25_propyne--diphosphene geometry: NCIA_D442x10:2.03.57_125 reference_value: -1.354 group: PS tags: "C-P,C3-P2,scaling=1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.57 propyne--diphosphene 1.50 curve: 2.03.57 curve_name: propyne--diphosphene curve_x: 1.50 shortname: 2.03.57_1.50_propyne--diphosphene geometry: NCIA_D442x10:2.03.57_150 reference_value: -0.618 group: PS tags: "C-P,C3-P2,scaling=1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.57 propyne--diphosphene 2.00 curve: 2.03.57 curve_name: propyne--diphosphene curve_x: 2.00 shortname: 2.03.57_2.00_propyne--diphosphene geometry: NCIA_D442x10:2.03.57_200 reference_value: -0.140 group: PS tags: "C-P,C3-P2,scaling=2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.02 propene--thiophene 0.80 curve: 2.04.02 curve_name: propene--thiophene curve_x: 0.80 shortname: 2.04.02_0.80_propene--thiophene geometry: NCIA_D442x10:2.04.02_080 reference_value: 1.267 group: PS tags: "C-S,C2-S0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.02 propene--thiophene 0.85 curve: 2.04.02 curve_name: propene--thiophene curve_x: 0.85 shortname: 2.04.02_0.85_propene--thiophene geometry: NCIA_D442x10:2.04.02_085 reference_value: -0.872 group: PS tags: "C-S,C2-S0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.02 propene--thiophene 0.90 curve: 2.04.02 curve_name: propene--thiophene curve_x: 0.90 shortname: 2.04.02_0.90_propene--thiophene geometry: NCIA_D442x10:2.04.02_090 reference_value: -1.994 group: PS tags: "C-S,C2-S0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.02 propene--thiophene 0.95 curve: 2.04.02 curve_name: propene--thiophene curve_x: 0.95 shortname: 2.04.02_0.95_propene--thiophene geometry: NCIA_D442x10:2.04.02_095 reference_value: -2.488 group: PS tags: "C-S,C2-S0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.02 propene--thiophene 1.00 curve: 2.04.02 curve_name: propene--thiophene curve_x: 1.00 shortname: 2.04.02_1.00_propene--thiophene geometry: NCIA_D442x10:2.04.02_100 reference_value: -2.608 group: PS tags: "C-S,C2-S0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.02 propene--thiophene 1.05 curve: 2.04.02 curve_name: propene--thiophene curve_x: 1.05 shortname: 2.04.02_1.05_propene--thiophene geometry: NCIA_D442x10:2.04.02_105 reference_value: -2.517 group: PS tags: "C-S,C2-S0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.02 propene--thiophene 1.10 curve: 2.04.02 curve_name: propene--thiophene curve_x: 1.10 shortname: 2.04.02_1.10_propene--thiophene geometry: NCIA_D442x10:2.04.02_110 reference_value: -2.319 group: PS tags: "C-S,C2-S0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.02 propene--thiophene 1.25 curve: 2.04.02 curve_name: propene--thiophene curve_x: 1.25 shortname: 2.04.02_1.25_propene--thiophene geometry: NCIA_D442x10:2.04.02_125 reference_value: -1.589 group: PS tags: "C-S,C2-S0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.02 propene--thiophene 1.50 curve: 2.04.02 curve_name: propene--thiophene curve_x: 1.50 shortname: 2.04.02_1.50_propene--thiophene geometry: NCIA_D442x10:2.04.02_150 reference_value: -0.748 group: PS tags: "C-S,C2-S0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.02 propene--thiophene 2.00 curve: 2.04.02 curve_name: propene--thiophene curve_x: 2.00 shortname: 2.04.02_2.00_propene--thiophene geometry: NCIA_D442x10:2.04.02_200 reference_value: -0.194 group: PS tags: "C-S,C2-S0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.09 cyclobutadiene--dimethyldisulfide 0.80 curve: 2.04.09 curve_name: cyclobutadiene--dimethyldisulfide curve_x: 0.80 shortname: 2.04.09_0.80_cyclobutadiene--dimethyldisulfide geometry: NCIA_D442x10:2.04.09_080 reference_value: 5.752 group: PS tags: "C-S,C2-S1,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.09 cyclobutadiene--dimethyldisulfide 0.85 curve: 2.04.09 curve_name: cyclobutadiene--dimethyldisulfide curve_x: 0.85 shortname: 2.04.09_0.85_cyclobutadiene--dimethyldisulfide geometry: NCIA_D442x10:2.04.09_085 reference_value: 1.142 group: PS tags: "C-S,C2-S1,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.09 cyclobutadiene--dimethyldisulfide 0.90 curve: 2.04.09 curve_name: cyclobutadiene--dimethyldisulfide curve_x: 0.90 shortname: 2.04.09_0.90_cyclobutadiene--dimethyldisulfide geometry: NCIA_D442x10:2.04.09_090 reference_value: -1.260 group: PS tags: "C-S,C2-S1,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.09 cyclobutadiene--dimethyldisulfide 0.95 curve: 2.04.09 curve_name: cyclobutadiene--dimethyldisulfide curve_x: 0.95 shortname: 2.04.09_0.95_cyclobutadiene--dimethyldisulfide geometry: NCIA_D442x10:2.04.09_095 reference_value: -2.345 group: PS tags: "C-S,C2-S1,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.09 cyclobutadiene--dimethyldisulfide 1.00 curve: 2.04.09 curve_name: cyclobutadiene--dimethyldisulfide curve_x: 1.00 shortname: 2.04.09_1.00_cyclobutadiene--dimethyldisulfide geometry: NCIA_D442x10:2.04.09_100 reference_value: -2.675 group: PS tags: "C-S,C2-S1,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.09 cyclobutadiene--dimethyldisulfide 1.05 curve: 2.04.09 curve_name: cyclobutadiene--dimethyldisulfide curve_x: 1.05 shortname: 2.04.09_1.05_cyclobutadiene--dimethyldisulfide geometry: NCIA_D442x10:2.04.09_105 reference_value: -2.602 group: PS tags: "C-S,C2-S1,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.09 cyclobutadiene--dimethyldisulfide 1.10 curve: 2.04.09 curve_name: cyclobutadiene--dimethyldisulfide curve_x: 1.10 shortname: 2.04.09_1.10_cyclobutadiene--dimethyldisulfide geometry: NCIA_D442x10:2.04.09_110 reference_value: -2.336 group: PS tags: "C-S,C2-S1,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.09 cyclobutadiene--dimethyldisulfide 1.25 curve: 2.04.09 curve_name: cyclobutadiene--dimethyldisulfide curve_x: 1.25 shortname: 2.04.09_1.25_cyclobutadiene--dimethyldisulfide geometry: NCIA_D442x10:2.04.09_125 reference_value: -1.336 group: PS tags: "C-S,C2-S1,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.09 cyclobutadiene--dimethyldisulfide 1.50 curve: 2.04.09 curve_name: cyclobutadiene--dimethyldisulfide curve_x: 1.50 shortname: 2.04.09_1.50_cyclobutadiene--dimethyldisulfide geometry: NCIA_D442x10:2.04.09_150 reference_value: -0.372 group: PS tags: "C-S,C2-S1,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.09 cyclobutadiene--dimethyldisulfide 2.00 curve: 2.04.09 curve_name: cyclobutadiene--dimethyldisulfide curve_x: 2.00 shortname: 2.04.09_2.00_cyclobutadiene--dimethyldisulfide geometry: NCIA_D442x10:2.04.09_200 reference_value: 0.020 group: PS tags: "C-S,C2-S1,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.14 cyclohexane--dimethylsulfide 0.80 curve: 2.04.14 curve_name: cyclohexane--dimethylsulfide curve_x: 0.80 shortname: 2.04.14_0.80_cyclohexane--dimethylsulfide geometry: NCIA_D442x10:2.04.14_080 reference_value: -0.082 group: PS tags: "C-S,C1c-S1,scaling=0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.14 cyclohexane--dimethylsulfide 0.85 curve: 2.04.14 curve_name: cyclohexane--dimethylsulfide curve_x: 0.85 shortname: 2.04.14_0.85_cyclohexane--dimethylsulfide geometry: NCIA_D442x10:2.04.14_085 reference_value: -1.361 group: PS tags: "C-S,C1c-S1,scaling=0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.14 cyclohexane--dimethylsulfide 0.90 curve: 2.04.14 curve_name: cyclohexane--dimethylsulfide curve_x: 0.90 shortname: 2.04.14_0.90_cyclohexane--dimethylsulfide geometry: NCIA_D442x10:2.04.14_090 reference_value: -2.086 group: PS tags: "C-S,C1c-S1,scaling=0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.14 cyclohexane--dimethylsulfide 0.95 curve: 2.04.14 curve_name: cyclohexane--dimethylsulfide curve_x: 0.95 shortname: 2.04.14_0.95_cyclohexane--dimethylsulfide geometry: NCIA_D442x10:2.04.14_095 reference_value: -2.440 group: PS tags: "C-S,C1c-S1,scaling=0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.14 cyclohexane--dimethylsulfide 1.00 curve: 2.04.14 curve_name: cyclohexane--dimethylsulfide curve_x: 1.00 shortname: 2.04.14_1.00_cyclohexane--dimethylsulfide geometry: NCIA_D442x10:2.04.14_100 reference_value: -2.552 group: PS tags: "C-S,C1c-S1,scaling=1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.14 cyclohexane--dimethylsulfide 1.05 curve: 2.04.14 curve_name: cyclohexane--dimethylsulfide curve_x: 1.05 shortname: 2.04.14_1.05_cyclohexane--dimethylsulfide geometry: NCIA_D442x10:2.04.14_105 reference_value: -2.513 group: PS tags: "C-S,C1c-S1,scaling=1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.14 cyclohexane--dimethylsulfide 1.10 curve: 2.04.14 curve_name: cyclohexane--dimethylsulfide curve_x: 1.10 shortname: 2.04.14_1.10_cyclohexane--dimethylsulfide geometry: NCIA_D442x10:2.04.14_110 reference_value: -2.385 group: PS tags: "C-S,C1c-S1,scaling=1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.14 cyclohexane--dimethylsulfide 1.25 curve: 2.04.14 curve_name: cyclohexane--dimethylsulfide curve_x: 1.25 shortname: 2.04.14_1.25_cyclohexane--dimethylsulfide geometry: NCIA_D442x10:2.04.14_125 reference_value: -1.806 group: PS tags: "C-S,C1c-S1,scaling=1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.14 cyclohexane--dimethylsulfide 1.50 curve: 2.04.14 curve_name: cyclohexane--dimethylsulfide curve_x: 1.50 shortname: 2.04.14_1.50_cyclohexane--dimethylsulfide geometry: NCIA_D442x10:2.04.14_150 reference_value: -0.974 group: PS tags: "C-S,C1c-S1,scaling=1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.14 cyclohexane--dimethylsulfide 2.00 curve: 2.04.14 curve_name: cyclohexane--dimethylsulfide curve_x: 2.00 shortname: 2.04.14_2.00_cyclohexane--dimethylsulfide geometry: NCIA_D442x10:2.04.14_200 reference_value: -0.278 group: PS tags: "C-S,C1c-S1,scaling=2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.20 benzene--dithiethane 0.80 curve: 2.04.20 curve_name: benzene--dithiethane curve_x: 0.80 shortname: 2.04.20_0.80_benzene--dithiethane geometry: NCIA_D442x10:2.04.20_080 reference_value: 1.912 group: PS tags: "C-S,C0-S1,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.20 benzene--dithiethane 0.85 curve: 2.04.20 curve_name: benzene--dithiethane curve_x: 0.85 shortname: 2.04.20_0.85_benzene--dithiethane geometry: NCIA_D442x10:2.04.20_085 reference_value: -1.543 group: PS tags: "C-S,C0-S1,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.20 benzene--dithiethane 0.90 curve: 2.04.20 curve_name: benzene--dithiethane curve_x: 0.90 shortname: 2.04.20_0.90_benzene--dithiethane geometry: NCIA_D442x10:2.04.20_090 reference_value: -3.343 group: PS tags: "C-S,C0-S1,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.20 benzene--dithiethane 0.95 curve: 2.04.20 curve_name: benzene--dithiethane curve_x: 0.95 shortname: 2.04.20_0.95_benzene--dithiethane geometry: NCIA_D442x10:2.04.20_095 reference_value: -4.120 group: PS tags: "C-S,C0-S1,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.20 benzene--dithiethane 1.00 curve: 2.04.20 curve_name: benzene--dithiethane curve_x: 1.00 shortname: 2.04.20_1.00_benzene--dithiethane geometry: NCIA_D442x10:2.04.20_100 reference_value: -4.291 group: PS tags: "C-S,C0-S1,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.20 benzene--dithiethane 1.05 curve: 2.04.20 curve_name: benzene--dithiethane curve_x: 1.05 shortname: 2.04.20_1.05_benzene--dithiethane geometry: NCIA_D442x10:2.04.20_105 reference_value: -4.126 group: PS tags: "C-S,C0-S1,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.20 benzene--dithiethane 1.10 curve: 2.04.20 curve_name: benzene--dithiethane curve_x: 1.10 shortname: 2.04.20_1.10_benzene--dithiethane geometry: NCIA_D442x10:2.04.20_110 reference_value: -3.792 group: PS tags: "C-S,C0-S1,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.20 benzene--dithiethane 1.25 curve: 2.04.20 curve_name: benzene--dithiethane curve_x: 1.25 shortname: 2.04.20_1.25_benzene--dithiethane geometry: NCIA_D442x10:2.04.20_125 reference_value: -2.594 group: PS tags: "C-S,C0-S1,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.20 benzene--dithiethane 1.50 curve: 2.04.20 curve_name: benzene--dithiethane curve_x: 1.50 shortname: 2.04.20_1.50_benzene--dithiethane geometry: NCIA_D442x10:2.04.20_150 reference_value: -1.240 group: PS tags: "C-S,C0-S1,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.20 benzene--dithiethane 2.00 curve: 2.04.20 curve_name: benzene--dithiethane curve_x: 2.00 shortname: 2.04.20_2.00_benzene--dithiethane geometry: NCIA_D442x10:2.04.20_200 reference_value: -0.342 group: PS tags: "C-S,C0-S1,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.22 isopentane--sulfur 0.80 curve: 2.04.22 curve_name: isopentane--sulfur curve_x: 0.80 shortname: 2.04.22_0.80_isopentane--sulfur geometry: NCIA_D442x10:2.04.22_080 reference_value: 2.593 group: PS tags: "C-S,C1-S1,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.22 isopentane--sulfur 0.85 curve: 2.04.22 curve_name: isopentane--sulfur curve_x: 0.85 shortname: 2.04.22_0.85_isopentane--sulfur geometry: NCIA_D442x10:2.04.22_085 reference_value: -0.265 group: PS tags: "C-S,C1-S1,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.22 isopentane--sulfur 0.90 curve: 2.04.22 curve_name: isopentane--sulfur curve_x: 0.90 shortname: 2.04.22_0.90_isopentane--sulfur geometry: NCIA_D442x10:2.04.22_090 reference_value: -1.865 group: PS tags: "C-S,C1-S1,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.22 isopentane--sulfur 0.95 curve: 2.04.22 curve_name: isopentane--sulfur curve_x: 0.95 shortname: 2.04.22_0.95_isopentane--sulfur geometry: NCIA_D442x10:2.04.22_095 reference_value: -2.667 group: PS tags: "C-S,C1-S1,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.22 isopentane--sulfur 1.00 curve: 2.04.22 curve_name: isopentane--sulfur curve_x: 1.00 shortname: 2.04.22_1.00_isopentane--sulfur geometry: NCIA_D442x10:2.04.22_100 reference_value: -2.974 group: PS tags: "C-S,C1-S1,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.22 isopentane--sulfur 1.05 curve: 2.04.22 curve_name: isopentane--sulfur curve_x: 1.05 shortname: 2.04.22_1.05_isopentane--sulfur geometry: NCIA_D442x10:2.04.22_105 reference_value: -2.986 group: PS tags: "C-S,C1-S1,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.22 isopentane--sulfur 1.10 curve: 2.04.22 curve_name: isopentane--sulfur curve_x: 1.10 shortname: 2.04.22_1.10_isopentane--sulfur geometry: NCIA_D442x10:2.04.22_110 reference_value: -2.832 group: PS tags: "C-S,C1-S1,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.22 isopentane--sulfur 1.25 curve: 2.04.22 curve_name: isopentane--sulfur curve_x: 1.25 shortname: 2.04.22_1.25_isopentane--sulfur geometry: NCIA_D442x10:2.04.22_125 reference_value: -2.048 group: PS tags: "C-S,C1-S1,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.22 isopentane--sulfur 1.50 curve: 2.04.22 curve_name: isopentane--sulfur curve_x: 1.50 shortname: 2.04.22_1.50_isopentane--sulfur geometry: NCIA_D442x10:2.04.22_150 reference_value: -0.987 group: PS tags: "C-S,C1-S1,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.22 isopentane--sulfur 2.00 curve: 2.04.22 curve_name: isopentane--sulfur curve_x: 2.00 shortname: 2.04.22_2.00_isopentane--sulfur geometry: NCIA_D442x10:2.04.22_200 reference_value: -0.238 group: PS tags: "C-S,C1-S1,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.29 benzene--trithiane 0.80 curve: 2.04.29 curve_name: benzene--trithiane curve_x: 0.80 shortname: 2.04.29_0.80_benzene--trithiane geometry: NCIA_D442x10:2.04.29_080 reference_value: -0.007 group: PS tags: "C-S,C0-S2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.29 benzene--trithiane 0.85 curve: 2.04.29 curve_name: benzene--trithiane curve_x: 0.85 shortname: 2.04.29_0.85_benzene--trithiane geometry: NCIA_D442x10:2.04.29_085 reference_value: -3.061 group: PS tags: "C-S,C0-S2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.29 benzene--trithiane 0.90 curve: 2.04.29 curve_name: benzene--trithiane curve_x: 0.90 shortname: 2.04.29_0.90_benzene--trithiane geometry: NCIA_D442x10:2.04.29_090 reference_value: -4.697 group: PS tags: "C-S,C0-S2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.29 benzene--trithiane 0.95 curve: 2.04.29 curve_name: benzene--trithiane curve_x: 0.95 shortname: 2.04.29_0.95_benzene--trithiane geometry: NCIA_D442x10:2.04.29_095 reference_value: -5.419 group: PS tags: "C-S,C0-S2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.29 benzene--trithiane 1.00 curve: 2.04.29 curve_name: benzene--trithiane curve_x: 1.00 shortname: 2.04.29_1.00_benzene--trithiane geometry: NCIA_D442x10:2.04.29_100 reference_value: -5.573 group: PS tags: "C-S,C0-S2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.29 benzene--trithiane 1.05 curve: 2.04.29 curve_name: benzene--trithiane curve_x: 1.05 shortname: 2.04.29_1.05_benzene--trithiane geometry: NCIA_D442x10:2.04.29_105 reference_value: -5.392 group: PS tags: "C-S,C0-S2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.29 benzene--trithiane 1.10 curve: 2.04.29 curve_name: benzene--trithiane curve_x: 1.10 shortname: 2.04.29_1.10_benzene--trithiane geometry: NCIA_D442x10:2.04.29_110 reference_value: -5.027 group: PS tags: "C-S,C0-S2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.29 benzene--trithiane 1.25 curve: 2.04.29 curve_name: benzene--trithiane curve_x: 1.25 shortname: 2.04.29_1.25_benzene--trithiane geometry: NCIA_D442x10:2.04.29_125 reference_value: -3.637 group: PS tags: "C-S,C0-S2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.29 benzene--trithiane 1.50 curve: 2.04.29 curve_name: benzene--trithiane curve_x: 1.50 shortname: 2.04.29_1.50_benzene--trithiane geometry: NCIA_D442x10:2.04.29_150 reference_value: -1.875 group: PS tags: "C-S,C0-S2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.29 benzene--trithiane 2.00 curve: 2.04.29 curve_name: benzene--trithiane curve_x: 2.00 shortname: 2.04.29_2.00_benzene--trithiane geometry: NCIA_D442x10:2.04.29_200 reference_value: -0.540 group: PS tags: "C-S,C0-S2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.35 butane--carbondisulfide 0.80 curve: 2.04.35 curve_name: butane--carbondisulfide curve_x: 0.80 shortname: 2.04.35_0.80_butane--carbondisulfide geometry: NCIA_D442x10:2.04.35_080 reference_value: 1.212 group: PS tags: "C-S,C1-S2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.35 butane--carbondisulfide 0.85 curve: 2.04.35 curve_name: butane--carbondisulfide curve_x: 0.85 shortname: 2.04.35_0.85_butane--carbondisulfide geometry: NCIA_D442x10:2.04.35_085 reference_value: -0.752 group: PS tags: "C-S,C1-S2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.35 butane--carbondisulfide 0.90 curve: 2.04.35 curve_name: butane--carbondisulfide curve_x: 0.90 shortname: 2.04.35_0.90_butane--carbondisulfide geometry: NCIA_D442x10:2.04.35_090 reference_value: -1.812 group: PS tags: "C-S,C1-S2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.35 butane--carbondisulfide 0.95 curve: 2.04.35 curve_name: butane--carbondisulfide curve_x: 0.95 shortname: 2.04.35_0.95_butane--carbondisulfide geometry: NCIA_D442x10:2.04.35_095 reference_value: -2.295 group: PS tags: "C-S,C1-S2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.35 butane--carbondisulfide 1.00 curve: 2.04.35 curve_name: butane--carbondisulfide curve_x: 1.00 shortname: 2.04.35_1.00_butane--carbondisulfide geometry: NCIA_D442x10:2.04.35_100 reference_value: -2.425 group: PS tags: "C-S,C1-S2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.35 butane--carbondisulfide 1.05 curve: 2.04.35 curve_name: butane--carbondisulfide curve_x: 1.05 shortname: 2.04.35_1.05_butane--carbondisulfide geometry: NCIA_D442x10:2.04.35_105 reference_value: -2.352 group: PS tags: "C-S,C1-S2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.35 butane--carbondisulfide 1.10 curve: 2.04.35 curve_name: butane--carbondisulfide curve_x: 1.10 shortname: 2.04.35_1.10_butane--carbondisulfide geometry: NCIA_D442x10:2.04.35_110 reference_value: -2.173 group: PS tags: "C-S,C1-S2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.35 butane--carbondisulfide 1.25 curve: 2.04.35 curve_name: butane--carbondisulfide curve_x: 1.25 shortname: 2.04.35_1.25_butane--carbondisulfide geometry: NCIA_D442x10:2.04.35_125 reference_value: -1.482 group: PS tags: "C-S,C1-S2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.35 butane--carbondisulfide 1.50 curve: 2.04.35 curve_name: butane--carbondisulfide curve_x: 1.50 shortname: 2.04.35_1.50_butane--carbondisulfide geometry: NCIA_D442x10:2.04.35_150 reference_value: -0.676 group: PS tags: "C-S,C1-S2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.35 butane--carbondisulfide 2.00 curve: 2.04.35 curve_name: butane--carbondisulfide curve_x: 2.00 shortname: 2.04.35_2.00_butane--carbondisulfide geometry: NCIA_D442x10:2.04.35_200 reference_value: -0.158 group: PS tags: "C-S,C1-S2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.38 ethene--carbondisulfide 0.80 curve: 2.04.38 curve_name: ethene--carbondisulfide curve_x: 0.80 shortname: 2.04.38_0.80_ethene--carbondisulfide geometry: NCIA_D442x10:2.04.38_080 reference_value: 1.659 group: PS tags: "C-S,C2-S2,scaling=0.80,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.38 ethene--carbondisulfide 0.85 curve: 2.04.38 curve_name: ethene--carbondisulfide curve_x: 0.85 shortname: 2.04.38_0.85_ethene--carbondisulfide geometry: NCIA_D442x10:2.04.38_085 reference_value: -0.159 group: PS tags: "C-S,C2-S2,scaling=0.85,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.38 ethene--carbondisulfide 0.90 curve: 2.04.38 curve_name: ethene--carbondisulfide curve_x: 0.90 shortname: 2.04.38_0.90_ethene--carbondisulfide geometry: NCIA_D442x10:2.04.38_090 reference_value: -1.096 group: PS tags: "C-S,C2-S2,scaling=0.90,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.38 ethene--carbondisulfide 0.95 curve: 2.04.38 curve_name: ethene--carbondisulfide curve_x: 0.95 shortname: 2.04.38_0.95_ethene--carbondisulfide geometry: NCIA_D442x10:2.04.38_095 reference_value: -1.501 group: PS tags: "C-S,C2-S2,scaling=0.95,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.38 ethene--carbondisulfide 1.00 curve: 2.04.38 curve_name: ethene--carbondisulfide curve_x: 1.00 shortname: 2.04.38_1.00_ethene--carbondisulfide geometry: NCIA_D442x10:2.04.38_100 reference_value: -1.599 group: PS tags: "C-S,C2-S2,scaling=1.00,equilibrium,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.38 ethene--carbondisulfide 1.05 curve: 2.04.38 curve_name: ethene--carbondisulfide curve_x: 1.05 shortname: 2.04.38_1.05_ethene--carbondisulfide geometry: NCIA_D442x10:2.04.38_105 reference_value: -1.533 group: PS tags: "C-S,C2-S2,scaling=1.05,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.38 ethene--carbondisulfide 1.10 curve: 2.04.38 curve_name: ethene--carbondisulfide curve_x: 1.10 shortname: 2.04.38_1.10_ethene--carbondisulfide geometry: NCIA_D442x10:2.04.38_110 reference_value: -1.387 group: PS tags: "C-S,C2-S2,scaling=1.10,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.38 ethene--carbondisulfide 1.25 curve: 2.04.38 curve_name: ethene--carbondisulfide curve_x: 1.25 shortname: 2.04.38_1.25_ethene--carbondisulfide geometry: NCIA_D442x10:2.04.38_125 reference_value: -0.880 group: PS tags: "C-S,C2-S2,scaling=1.25,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.38 ethene--carbondisulfide 1.50 curve: 2.04.38 curve_name: ethene--carbondisulfide curve_x: 1.50 shortname: 2.04.38_1.50_ethene--carbondisulfide geometry: NCIA_D442x10:2.04.38_150 reference_value: -0.360 group: PS tags: "C-S,C2-S2,scaling=1.50,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.38 ethene--carbondisulfide 2.00 curve: 2.04.38 curve_name: ethene--carbondisulfide curve_x: 2.00 shortname: 2.04.38_2.00_ethene--carbondisulfide geometry: NCIA_D442x10:2.04.38_200 reference_value: -0.075 group: PS tags: "C-S,C2-S2,scaling=2.00,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.41 cyclopentane--carbondisulfide 0.80 curve: 2.04.41 curve_name: cyclopentane--carbondisulfide curve_x: 0.80 shortname: 2.04.41_0.80_cyclopentane--carbondisulfide geometry: NCIA_D442x10:2.04.41_080 reference_value: 0.952 group: PS tags: "C-S,C1c-S2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.41 cyclopentane--carbondisulfide 0.85 curve: 2.04.41 curve_name: cyclopentane--carbondisulfide curve_x: 0.85 shortname: 2.04.41_0.85_cyclopentane--carbondisulfide geometry: NCIA_D442x10:2.04.41_085 reference_value: -1.131 group: PS tags: "C-S,C1c-S2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.41 cyclopentane--carbondisulfide 0.90 curve: 2.04.41 curve_name: cyclopentane--carbondisulfide curve_x: 0.90 shortname: 2.04.41_0.90_cyclopentane--carbondisulfide geometry: NCIA_D442x10:2.04.41_090 reference_value: -2.251 group: PS tags: "C-S,C1c-S2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.41 cyclopentane--carbondisulfide 0.95 curve: 2.04.41 curve_name: cyclopentane--carbondisulfide curve_x: 0.95 shortname: 2.04.41_0.95_cyclopentane--carbondisulfide geometry: NCIA_D442x10:2.04.41_095 reference_value: -2.753 group: PS tags: "C-S,C1c-S2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.41 cyclopentane--carbondisulfide 1.00 curve: 2.04.41 curve_name: cyclopentane--carbondisulfide curve_x: 1.00 shortname: 2.04.41_1.00_cyclopentane--carbondisulfide geometry: NCIA_D442x10:2.04.41_100 reference_value: -2.877 group: PS tags: "C-S,C1c-S2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.41 cyclopentane--carbondisulfide 1.05 curve: 2.04.41 curve_name: cyclopentane--carbondisulfide curve_x: 1.05 shortname: 2.04.41_1.05_cyclopentane--carbondisulfide geometry: NCIA_D442x10:2.04.41_105 reference_value: -2.780 group: PS tags: "C-S,C1c-S2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.41 cyclopentane--carbondisulfide 1.10 curve: 2.04.41 curve_name: cyclopentane--carbondisulfide curve_x: 1.10 shortname: 2.04.41_1.10_cyclopentane--carbondisulfide geometry: NCIA_D442x10:2.04.41_110 reference_value: -2.566 group: PS tags: "C-S,C1c-S2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.41 cyclopentane--carbondisulfide 1.25 curve: 2.04.41 curve_name: cyclopentane--carbondisulfide curve_x: 1.25 shortname: 2.04.41_1.25_cyclopentane--carbondisulfide geometry: NCIA_D442x10:2.04.41_125 reference_value: -1.758 group: PS tags: "C-S,C1c-S2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.41 cyclopentane--carbondisulfide 1.50 curve: 2.04.41 curve_name: cyclopentane--carbondisulfide curve_x: 1.50 shortname: 2.04.41_1.50_cyclopentane--carbondisulfide geometry: NCIA_D442x10:2.04.41_150 reference_value: -0.806 group: PS tags: "C-S,C1c-S2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.41 cyclopentane--carbondisulfide 2.00 curve: 2.04.41 curve_name: cyclopentane--carbondisulfide curve_x: 2.00 shortname: 2.04.41_2.00_cyclopentane--carbondisulfide geometry: NCIA_D442x10:2.04.41_200 reference_value: -0.187 group: PS tags: "C-S,C1c-S2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.48 neohexane--trithiane 0.80 curve: 2.04.48 curve_name: neohexane--trithiane curve_x: 0.80 shortname: 2.04.48_0.80_neohexane--trithiane geometry: NCIA_D442x10:2.04.48_080 reference_value: -0.275 group: PS tags: "C-S,C1n-S2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.48 neohexane--trithiane 0.85 curve: 2.04.48 curve_name: neohexane--trithiane curve_x: 0.85 shortname: 2.04.48_0.85_neohexane--trithiane geometry: NCIA_D442x10:2.04.48_085 reference_value: -1.961 group: PS tags: "C-S,C1n-S2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.48 neohexane--trithiane 0.90 curve: 2.04.48 curve_name: neohexane--trithiane curve_x: 0.90 shortname: 2.04.48_0.90_neohexane--trithiane geometry: NCIA_D442x10:2.04.48_090 reference_value: -2.924 group: PS tags: "C-S,C1n-S2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.48 neohexane--trithiane 0.95 curve: 2.04.48 curve_name: neohexane--trithiane curve_x: 0.95 shortname: 2.04.48_0.95_neohexane--trithiane geometry: NCIA_D442x10:2.04.48_095 reference_value: -3.399 group: PS tags: "C-S,C1n-S2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.48 neohexane--trithiane 1.00 curve: 2.04.48 curve_name: neohexane--trithiane curve_x: 1.00 shortname: 2.04.48_1.00_neohexane--trithiane geometry: NCIA_D442x10:2.04.48_100 reference_value: -3.552 group: PS tags: "C-S,C1n-S2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.48 neohexane--trithiane 1.05 curve: 2.04.48 curve_name: neohexane--trithiane curve_x: 1.05 shortname: 2.04.48_1.05_neohexane--trithiane geometry: NCIA_D442x10:2.04.48_105 reference_value: -3.503 group: PS tags: "C-S,C1n-S2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.48 neohexane--trithiane 1.10 curve: 2.04.48 curve_name: neohexane--trithiane curve_x: 1.10 shortname: 2.04.48_1.10_neohexane--trithiane geometry: NCIA_D442x10:2.04.48_110 reference_value: -3.332 group: PS tags: "C-S,C1n-S2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.48 neohexane--trithiane 1.25 curve: 2.04.48 curve_name: neohexane--trithiane curve_x: 1.25 shortname: 2.04.48_1.25_neohexane--trithiane geometry: NCIA_D442x10:2.04.48_125 reference_value: -2.550 group: PS tags: "C-S,C1n-S2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.48 neohexane--trithiane 1.50 curve: 2.04.48 curve_name: neohexane--trithiane curve_x: 1.50 shortname: 2.04.48_1.50_neohexane--trithiane geometry: NCIA_D442x10:2.04.48_150 reference_value: -1.405 group: PS tags: "C-S,C1n-S2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.48 neohexane--trithiane 2.00 curve: 2.04.48 curve_name: neohexane--trithiane curve_x: 2.00 shortname: 2.04.48_2.00_neohexane--trithiane geometry: NCIA_D442x10:2.04.48_200 reference_value: -0.417 group: PS tags: "C-S,C1n-S2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.52 naphthalene--thiophene 0.80 curve: 2.04.52 curve_name: naphthalene--thiophene curve_x: 0.80 shortname: 2.04.52_0.80_naphthalene--thiophene geometry: NCIA_D442x10:2.04.52_080 reference_value: 6.224 group: PS tags: "C-S,C0-S0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.52 naphthalene--thiophene 0.85 curve: 2.04.52 curve_name: naphthalene--thiophene curve_x: 0.85 shortname: 2.04.52_0.85_naphthalene--thiophene geometry: NCIA_D442x10:2.04.52_085 reference_value: 0.175 group: PS tags: "C-S,C0-S0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.52 naphthalene--thiophene 0.90 curve: 2.04.52 curve_name: naphthalene--thiophene curve_x: 0.90 shortname: 2.04.52_0.90_naphthalene--thiophene geometry: NCIA_D442x10:2.04.52_090 reference_value: -2.945 group: PS tags: "C-S,C0-S0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.52 naphthalene--thiophene 0.95 curve: 2.04.52 curve_name: naphthalene--thiophene curve_x: 0.95 shortname: 2.04.52_0.95_naphthalene--thiophene geometry: NCIA_D442x10:2.04.52_095 reference_value: -4.310 group: PS tags: "C-S,C0-S0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.52 naphthalene--thiophene 1.00 curve: 2.04.52 curve_name: naphthalene--thiophene curve_x: 1.00 shortname: 2.04.52_1.00_naphthalene--thiophene geometry: NCIA_D442x10:2.04.52_100 reference_value: -4.670 group: PS tags: "C-S,C0-S0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.52 naphthalene--thiophene 1.05 curve: 2.04.52 curve_name: naphthalene--thiophene curve_x: 1.05 shortname: 2.04.52_1.05_naphthalene--thiophene geometry: NCIA_D442x10:2.04.52_105 reference_value: -4.491 group: PS tags: "C-S,C0-S0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.52 naphthalene--thiophene 1.10 curve: 2.04.52 curve_name: naphthalene--thiophene curve_x: 1.10 shortname: 2.04.52_1.10_naphthalene--thiophene geometry: NCIA_D442x10:2.04.52_110 reference_value: -4.055 group: PS tags: "C-S,C0-S0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.52 naphthalene--thiophene 1.25 curve: 2.04.52 curve_name: naphthalene--thiophene curve_x: 1.25 shortname: 2.04.52_1.25_naphthalene--thiophene geometry: NCIA_D442x10:2.04.52_125 reference_value: -2.500 group: PS tags: "C-S,C0-S0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.52 naphthalene--thiophene 1.50 curve: 2.04.52 curve_name: naphthalene--thiophene curve_x: 1.50 shortname: 2.04.52_1.50_naphthalene--thiophene geometry: NCIA_D442x10:2.04.52_150 reference_value: -0.928 group: PS tags: "C-S,C0-S0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.52 naphthalene--thiophene 2.00 curve: 2.04.52 curve_name: naphthalene--thiophene curve_x: 2.00 shortname: 2.04.52_2.00_naphthalene--thiophene geometry: NCIA_D442x10:2.04.52_200 reference_value: -0.136 group: PS tags: "C-S,C0-S0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.55 ethane--thiophene 0.80 curve: 2.04.55 curve_name: ethane--thiophene curve_x: 0.80 shortname: 2.04.55_0.80_ethane--thiophene geometry: NCIA_D442x10:2.04.55_080 reference_value: 1.530 group: PS tags: "C-S,C1-S0,scaling=0.80,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.55 ethane--thiophene 0.85 curve: 2.04.55 curve_name: ethane--thiophene curve_x: 0.85 shortname: 2.04.55_0.85_ethane--thiophene geometry: NCIA_D442x10:2.04.55_085 reference_value: -0.594 group: PS tags: "C-S,C1-S0,scaling=0.85,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.55 ethane--thiophene 0.90 curve: 2.04.55 curve_name: ethane--thiophene curve_x: 0.90 shortname: 2.04.55_0.90_ethane--thiophene geometry: NCIA_D442x10:2.04.55_090 reference_value: -1.678 group: PS tags: "C-S,C1-S0,scaling=0.90,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.55 ethane--thiophene 0.95 curve: 2.04.55 curve_name: ethane--thiophene curve_x: 0.95 shortname: 2.04.55_0.95_ethane--thiophene geometry: NCIA_D442x10:2.04.55_095 reference_value: -2.135 group: PS tags: "C-S,C1-S0,scaling=0.95,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.55 ethane--thiophene 1.00 curve: 2.04.55 curve_name: ethane--thiophene curve_x: 1.00 shortname: 2.04.55_1.00_ethane--thiophene geometry: NCIA_D442x10:2.04.55_100 reference_value: -2.231 group: PS tags: "C-S,C1-S0,scaling=1.00,equilibrium,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.55 ethane--thiophene 1.05 curve: 2.04.55 curve_name: ethane--thiophene curve_x: 1.05 shortname: 2.04.55_1.05_ethane--thiophene geometry: NCIA_D442x10:2.04.55_105 reference_value: -2.132 group: PS tags: "C-S,C1-S0,scaling=1.05,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.55 ethane--thiophene 1.10 curve: 2.04.55 curve_name: ethane--thiophene curve_x: 1.10 shortname: 2.04.55_1.10_ethane--thiophene geometry: NCIA_D442x10:2.04.55_110 reference_value: -1.940 group: PS tags: "C-S,C1-S0,scaling=1.10,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.55 ethane--thiophene 1.25 curve: 2.04.55 curve_name: ethane--thiophene curve_x: 1.25 shortname: 2.04.55_1.25_ethane--thiophene geometry: NCIA_D442x10:2.04.55_125 reference_value: -1.268 group: PS tags: "C-S,C1-S0,scaling=1.25,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.55 ethane--thiophene 1.50 curve: 2.04.55 curve_name: ethane--thiophene curve_x: 1.50 shortname: 2.04.55_1.50_ethane--thiophene geometry: NCIA_D442x10:2.04.55_150 reference_value: -0.550 group: PS tags: "C-S,C1-S0,scaling=1.50,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.55 ethane--thiophene 2.00 curve: 2.04.55 curve_name: ethane--thiophene curve_x: 2.00 shortname: 2.04.55_2.00_ethane--thiophene geometry: NCIA_D442x10:2.04.55_200 reference_value: -0.123 group: PS tags: "C-S,C1-S0,scaling=2.00,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.58 cyclohexane--thiophene 0.80 curve: 2.04.58 curve_name: cyclohexane--thiophene curve_x: 0.80 shortname: 2.04.58_0.80_cyclohexane--thiophene geometry: NCIA_D442x10:2.04.58_080 reference_value: 1.436 group: PS tags: "C-S,C1c-S0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.58 cyclohexane--thiophene 0.85 curve: 2.04.58 curve_name: cyclohexane--thiophene curve_x: 0.85 shortname: 2.04.58_0.85_cyclohexane--thiophene geometry: NCIA_D442x10:2.04.58_085 reference_value: -1.004 group: PS tags: "C-S,C1c-S0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.58 cyclohexane--thiophene 0.90 curve: 2.04.58 curve_name: cyclohexane--thiophene curve_x: 0.90 shortname: 2.04.58_0.90_cyclohexane--thiophene geometry: NCIA_D442x10:2.04.58_090 reference_value: -2.284 group: PS tags: "C-S,C1c-S0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.58 cyclohexane--thiophene 0.95 curve: 2.04.58 curve_name: cyclohexane--thiophene curve_x: 0.95 shortname: 2.04.58_0.95_cyclohexane--thiophene geometry: NCIA_D442x10:2.04.58_095 reference_value: -2.843 group: PS tags: "C-S,C1c-S0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.58 cyclohexane--thiophene 1.00 curve: 2.04.58 curve_name: cyclohexane--thiophene curve_x: 1.00 shortname: 2.04.58_1.00_cyclohexane--thiophene geometry: NCIA_D442x10:2.04.58_100 reference_value: -2.975 group: PS tags: "C-S,C1c-S0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.58 cyclohexane--thiophene 1.05 curve: 2.04.58 curve_name: cyclohexane--thiophene curve_x: 1.05 shortname: 2.04.58_1.05_cyclohexane--thiophene geometry: NCIA_D442x10:2.04.58_105 reference_value: -2.867 group: PS tags: "C-S,C1c-S0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.58 cyclohexane--thiophene 1.10 curve: 2.04.58 curve_name: cyclohexane--thiophene curve_x: 1.10 shortname: 2.04.58_1.10_cyclohexane--thiophene geometry: NCIA_D442x10:2.04.58_110 reference_value: -2.635 group: PS tags: "C-S,C1c-S0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.58 cyclohexane--thiophene 1.25 curve: 2.04.58 curve_name: cyclohexane--thiophene curve_x: 1.25 shortname: 2.04.58_1.25_cyclohexane--thiophene geometry: NCIA_D442x10:2.04.58_125 reference_value: -1.788 group: PS tags: "C-S,C1c-S0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.58 cyclohexane--thiophene 1.50 curve: 2.04.58 curve_name: cyclohexane--thiophene curve_x: 1.50 shortname: 2.04.58_1.50_cyclohexane--thiophene geometry: NCIA_D442x10:2.04.58_150 reference_value: -0.818 group: PS tags: "C-S,C1c-S0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.58 cyclohexane--thiophene 2.00 curve: 2.04.58 curve_name: cyclohexane--thiophene curve_x: 2.00 shortname: 2.04.58_2.00_cyclohexane--thiophene geometry: NCIA_D442x10:2.04.58_200 reference_value: -0.194 group: PS tags: "C-S,C1c-S0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.60 neopentane--thiophene 0.80 curve: 2.04.60 curve_name: neopentane--thiophene curve_x: 0.80 shortname: 2.04.60_0.80_neopentane--thiophene geometry: NCIA_D442x10:2.04.60_080 reference_value: 1.836 group: PS tags: "C-S,C1n-S0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.60 neopentane--thiophene 0.85 curve: 2.04.60 curve_name: neopentane--thiophene curve_x: 0.85 shortname: 2.04.60_0.85_neopentane--thiophene geometry: NCIA_D442x10:2.04.60_085 reference_value: -0.684 group: PS tags: "C-S,C1n-S0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.60 neopentane--thiophene 0.90 curve: 2.04.60 curve_name: neopentane--thiophene curve_x: 0.90 shortname: 2.04.60_0.90_neopentane--thiophene geometry: NCIA_D442x10:2.04.60_090 reference_value: -2.018 group: PS tags: "C-S,C1n-S0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.60 neopentane--thiophene 0.95 curve: 2.04.60 curve_name: neopentane--thiophene curve_x: 0.95 shortname: 2.04.60_0.95_neopentane--thiophene geometry: NCIA_D442x10:2.04.60_095 reference_value: -2.619 group: PS tags: "C-S,C1n-S0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.60 neopentane--thiophene 1.00 curve: 2.04.60 curve_name: neopentane--thiophene curve_x: 1.00 shortname: 2.04.60_1.00_neopentane--thiophene geometry: NCIA_D442x10:2.04.60_100 reference_value: -2.785 group: PS tags: "C-S,C1n-S0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.60 neopentane--thiophene 1.05 curve: 2.04.60 curve_name: neopentane--thiophene curve_x: 1.05 shortname: 2.04.60_1.05_neopentane--thiophene geometry: NCIA_D442x10:2.04.60_105 reference_value: -2.705 group: PS tags: "C-S,C1n-S0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.60 neopentane--thiophene 1.10 curve: 2.04.60 curve_name: neopentane--thiophene curve_x: 1.10 shortname: 2.04.60_1.10_neopentane--thiophene geometry: NCIA_D442x10:2.04.60_110 reference_value: -2.499 group: PS tags: "C-S,C1n-S0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.60 neopentane--thiophene 1.25 curve: 2.04.60 curve_name: neopentane--thiophene curve_x: 1.25 shortname: 2.04.60_1.25_neopentane--thiophene geometry: NCIA_D442x10:2.04.60_125 reference_value: -1.706 group: PS tags: "C-S,C1n-S0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.60 neopentane--thiophene 1.50 curve: 2.04.60 curve_name: neopentane--thiophene curve_x: 1.50 shortname: 2.04.60_1.50_neopentane--thiophene geometry: NCIA_D442x10:2.04.60_150 reference_value: -0.785 group: PS tags: "C-S,C1n-S0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.60 neopentane--thiophene 2.00 curve: 2.04.60 curve_name: neopentane--thiophene curve_x: 2.00 shortname: 2.04.60_2.00_neopentane--thiophene geometry: NCIA_D442x10:2.04.60_200 reference_value: -0.187 group: PS tags: "C-S,C1n-S0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.62 butadyine--thiophene 0.80 curve: 2.04.62 curve_name: butadyine--thiophene curve_x: 0.80 shortname: 2.04.62_0.80_butadyine--thiophene geometry: NCIA_D442x10:2.04.62_080 reference_value: 0.084 group: PS tags: "C-S,C3-S0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.62 butadyine--thiophene 0.85 curve: 2.04.62 curve_name: butadyine--thiophene curve_x: 0.85 shortname: 2.04.62_0.85_butadyine--thiophene geometry: NCIA_D442x10:2.04.62_085 reference_value: -1.664 group: PS tags: "C-S,C3-S0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.62 butadyine--thiophene 0.90 curve: 2.04.62 curve_name: butadyine--thiophene curve_x: 0.90 shortname: 2.04.62_0.90_butadyine--thiophene geometry: NCIA_D442x10:2.04.62_090 reference_value: -2.603 group: PS tags: "C-S,C3-S0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.62 butadyine--thiophene 0.95 curve: 2.04.62 curve_name: butadyine--thiophene curve_x: 0.95 shortname: 2.04.62_0.95_butadyine--thiophene geometry: NCIA_D442x10:2.04.62_095 reference_value: -3.020 group: PS tags: "C-S,C3-S0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.62 butadyine--thiophene 1.00 curve: 2.04.62 curve_name: butadyine--thiophene curve_x: 1.00 shortname: 2.04.62_1.00_butadyine--thiophene geometry: NCIA_D442x10:2.04.62_100 reference_value: -3.113 group: PS tags: "C-S,C3-S0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.62 butadyine--thiophene 1.05 curve: 2.04.62 curve_name: butadyine--thiophene curve_x: 1.05 shortname: 2.04.62_1.05_butadyine--thiophene geometry: NCIA_D442x10:2.04.62_105 reference_value: -3.018 group: PS tags: "C-S,C3-S0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.62 butadyine--thiophene 1.10 curve: 2.04.62 curve_name: butadyine--thiophene curve_x: 1.10 shortname: 2.04.62_1.10_butadyine--thiophene geometry: NCIA_D442x10:2.04.62_110 reference_value: -2.819 group: PS tags: "C-S,C3-S0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.62 butadyine--thiophene 1.25 curve: 2.04.62 curve_name: butadyine--thiophene curve_x: 1.25 shortname: 2.04.62_1.25_butadyine--thiophene geometry: NCIA_D442x10:2.04.62_125 reference_value: -2.059 group: PS tags: "C-S,C3-S0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.62 butadyine--thiophene 1.50 curve: 2.04.62 curve_name: butadyine--thiophene curve_x: 1.50 shortname: 2.04.62_1.50_butadyine--thiophene geometry: NCIA_D442x10:2.04.62_150 reference_value: -1.101 group: PS tags: "C-S,C3-S0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.62 butadyine--thiophene 2.00 curve: 2.04.62 curve_name: butadyine--thiophene curve_x: 2.00 shortname: 2.04.62_2.00_butadyine--thiophene geometry: NCIA_D442x10:2.04.62_200 reference_value: -0.359 group: PS tags: "C-S,C3-S0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.66 neohexane--dimethyldisulfide 0.80 curve: 2.04.66 curve_name: neohexane--dimethyldisulfide curve_x: 0.80 shortname: 2.04.66_0.80_neohexane--dimethyldisulfide geometry: NCIA_D442x10:2.04.66_080 reference_value: -0.342 group: PS tags: "C-S,C1n-S1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.66 neohexane--dimethyldisulfide 0.85 curve: 2.04.66 curve_name: neohexane--dimethyldisulfide curve_x: 0.85 shortname: 2.04.66_0.85_neohexane--dimethyldisulfide geometry: NCIA_D442x10:2.04.66_085 reference_value: -1.745 group: PS tags: "C-S,C1n-S1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.66 neohexane--dimethyldisulfide 0.90 curve: 2.04.66 curve_name: neohexane--dimethyldisulfide curve_x: 0.90 shortname: 2.04.66_0.90_neohexane--dimethyldisulfide geometry: NCIA_D442x10:2.04.66_090 reference_value: -2.556 group: PS tags: "C-S,C1n-S1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.66 neohexane--dimethyldisulfide 0.95 curve: 2.04.66 curve_name: neohexane--dimethyldisulfide curve_x: 0.95 shortname: 2.04.66_0.95_neohexane--dimethyldisulfide geometry: NCIA_D442x10:2.04.66_095 reference_value: -2.961 group: PS tags: "C-S,C1n-S1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.66 neohexane--dimethyldisulfide 1.00 curve: 2.04.66 curve_name: neohexane--dimethyldisulfide curve_x: 1.00 shortname: 2.04.66_1.00_neohexane--dimethyldisulfide geometry: NCIA_D442x10:2.04.66_100 reference_value: -3.096 group: PS tags: "C-S,C1n-S1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.66 neohexane--dimethyldisulfide 1.05 curve: 2.04.66 curve_name: neohexane--dimethyldisulfide curve_x: 1.05 shortname: 2.04.66_1.05_neohexane--dimethyldisulfide geometry: NCIA_D442x10:2.04.66_105 reference_value: -3.058 group: PS tags: "C-S,C1n-S1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.66 neohexane--dimethyldisulfide 1.10 curve: 2.04.66 curve_name: neohexane--dimethyldisulfide curve_x: 1.10 shortname: 2.04.66_1.10_neohexane--dimethyldisulfide geometry: NCIA_D442x10:2.04.66_110 reference_value: -2.915 group: PS tags: "C-S,C1n-S1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.66 neohexane--dimethyldisulfide 1.25 curve: 2.04.66 curve_name: neohexane--dimethyldisulfide curve_x: 1.25 shortname: 2.04.66_1.25_neohexane--dimethyldisulfide geometry: NCIA_D442x10:2.04.66_125 reference_value: -2.244 group: PS tags: "C-S,C1n-S1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.66 neohexane--dimethyldisulfide 1.50 curve: 2.04.66 curve_name: neohexane--dimethyldisulfide curve_x: 1.50 shortname: 2.04.66_1.50_neohexane--dimethyldisulfide geometry: NCIA_D442x10:2.04.66_150 reference_value: -1.244 group: PS tags: "C-S,C1n-S1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.66 neohexane--dimethyldisulfide 2.00 curve: 2.04.66 curve_name: neohexane--dimethyldisulfide curve_x: 2.00 shortname: 2.04.66_2.00_neohexane--dimethyldisulfide geometry: NCIA_D442x10:2.04.66_200 reference_value: -0.373 group: PS tags: "C-S,C1n-S1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.69 ethyne--sulfur 0.80 curve: 2.04.69 curve_name: ethyne--sulfur curve_x: 0.80 shortname: 2.04.69_0.80_ethyne--sulfur geometry: NCIA_D442x10:2.04.69_080 reference_value: 1.317 group: PS tags: "C-S,C3-S1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.69 ethyne--sulfur 0.85 curve: 2.04.69 curve_name: ethyne--sulfur curve_x: 0.85 shortname: 2.04.69_0.85_ethyne--sulfur geometry: NCIA_D442x10:2.04.69_085 reference_value: -0.396 group: PS tags: "C-S,C3-S1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.69 ethyne--sulfur 0.90 curve: 2.04.69 curve_name: ethyne--sulfur curve_x: 0.90 shortname: 2.04.69_0.90_ethyne--sulfur geometry: NCIA_D442x10:2.04.69_090 reference_value: -1.367 group: PS tags: "C-S,C3-S1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.69 ethyne--sulfur 0.95 curve: 2.04.69 curve_name: ethyne--sulfur curve_x: 0.95 shortname: 2.04.69_0.95_ethyne--sulfur geometry: NCIA_D442x10:2.04.69_095 reference_value: -1.845 group: PS tags: "C-S,C3-S1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.69 ethyne--sulfur 1.00 curve: 2.04.69 curve_name: ethyne--sulfur curve_x: 1.00 shortname: 2.04.69_1.00_ethyne--sulfur geometry: NCIA_D442x10:2.04.69_100 reference_value: -2.009 group: PS tags: "C-S,C3-S1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.69 ethyne--sulfur 1.05 curve: 2.04.69 curve_name: ethyne--sulfur curve_x: 1.05 shortname: 2.04.69_1.05_ethyne--sulfur geometry: NCIA_D442x10:2.04.69_105 reference_value: -1.984 group: PS tags: "C-S,C3-S1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.69 ethyne--sulfur 1.10 curve: 2.04.69 curve_name: ethyne--sulfur curve_x: 1.10 shortname: 2.04.69_1.10_ethyne--sulfur geometry: NCIA_D442x10:2.04.69_110 reference_value: -1.854 group: PS tags: "C-S,C3-S1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.69 ethyne--sulfur 1.25 curve: 2.04.69 curve_name: ethyne--sulfur curve_x: 1.25 shortname: 2.04.69_1.25_ethyne--sulfur geometry: NCIA_D442x10:2.04.69_125 reference_value: -1.284 group: PS tags: "C-S,C3-S1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.69 ethyne--sulfur 1.50 curve: 2.04.69 curve_name: ethyne--sulfur curve_x: 1.50 shortname: 2.04.69_1.50_ethyne--sulfur geometry: NCIA_D442x10:2.04.69_150 reference_value: -0.585 group: PS tags: "C-S,C3-S1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.69 ethyne--sulfur 2.00 curve: 2.04.69 curve_name: ethyne--sulfur curve_x: 2.00 shortname: 2.04.69_2.00_ethyne--sulfur geometry: NCIA_D442x10:2.04.69_200 reference_value: -0.136 group: PS tags: "C-S,C3-S1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.71 propyne--carbondisulfide 0.80 curve: 2.04.71 curve_name: propyne--carbondisulfide curve_x: 0.80 shortname: 2.04.71_0.80_propyne--carbondisulfide geometry: NCIA_D442x10:2.04.71_080 reference_value: 2.138 group: PS tags: "C-S,C3-S2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.71 propyne--carbondisulfide 0.85 curve: 2.04.71 curve_name: propyne--carbondisulfide curve_x: 0.85 shortname: 2.04.71_0.85_propyne--carbondisulfide geometry: NCIA_D442x10:2.04.71_085 reference_value: -0.223 group: PS tags: "C-S,C3-S2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.71 propyne--carbondisulfide 0.90 curve: 2.04.71 curve_name: propyne--carbondisulfide curve_x: 0.90 shortname: 2.04.71_0.90_propyne--carbondisulfide geometry: NCIA_D442x10:2.04.71_090 reference_value: -1.423 group: PS tags: "C-S,C3-S2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.71 propyne--carbondisulfide 0.95 curve: 2.04.71 curve_name: propyne--carbondisulfide curve_x: 0.95 shortname: 2.04.71_0.95_propyne--carbondisulfide geometry: NCIA_D442x10:2.04.71_095 reference_value: -1.927 group: PS tags: "C-S,C3-S2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.71 propyne--carbondisulfide 1.00 curve: 2.04.71 curve_name: propyne--carbondisulfide curve_x: 1.00 shortname: 2.04.71_1.00_propyne--carbondisulfide geometry: NCIA_D442x10:2.04.71_100 reference_value: -2.033 group: PS tags: "C-S,C3-S2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.71 propyne--carbondisulfide 1.05 curve: 2.04.71 curve_name: propyne--carbondisulfide curve_x: 1.05 shortname: 2.04.71_1.05_propyne--carbondisulfide geometry: NCIA_D442x10:2.04.71_105 reference_value: -1.931 group: PS tags: "C-S,C3-S2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.71 propyne--carbondisulfide 1.10 curve: 2.04.71 curve_name: propyne--carbondisulfide curve_x: 1.10 shortname: 2.04.71_1.10_propyne--carbondisulfide geometry: NCIA_D442x10:2.04.71_110 reference_value: -1.733 group: PS tags: "C-S,C3-S2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.71 propyne--carbondisulfide 1.25 curve: 2.04.71 curve_name: propyne--carbondisulfide curve_x: 1.25 shortname: 2.04.71_1.25_propyne--carbondisulfide geometry: NCIA_D442x10:2.04.71_125 reference_value: -1.068 group: PS tags: "C-S,C3-S2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.71 propyne--carbondisulfide 1.50 curve: 2.04.71 curve_name: propyne--carbondisulfide curve_x: 1.50 shortname: 2.04.71_1.50_propyne--carbondisulfide geometry: NCIA_D442x10:2.04.71_150 reference_value: -0.416 group: PS tags: "C-S,C3-S2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.71 propyne--carbondisulfide 2.00 curve: 2.04.71 curve_name: propyne--carbondisulfide curve_x: 2.00 shortname: 2.04.71_2.00_propyne--carbondisulfide geometry: NCIA_D442x10:2.04.71_200 reference_value: -0.078 group: PS tags: "C-S,C3-S2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.05 nitrogen--phosphorus4 0.80 curve: 2.05.05 curve_name: nitrogen--phosphorus4 curve_x: 0.80 shortname: 2.05.05_0.80_nitrogen--phosphorus4 geometry: NCIA_D442x10:2.05.05_080 reference_value: 4.495 group: PS tags: "N-P,N3-P1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.05 nitrogen--phosphorus4 0.85 curve: 2.05.05 curve_name: nitrogen--phosphorus4 curve_x: 0.85 shortname: 2.05.05_0.85_nitrogen--phosphorus4 geometry: NCIA_D442x10:2.05.05_085 reference_value: 1.476 group: PS tags: "N-P,N3-P1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.05 nitrogen--phosphorus4 0.90 curve: 2.05.05 curve_name: nitrogen--phosphorus4 curve_x: 0.90 shortname: 2.05.05_0.90_nitrogen--phosphorus4 geometry: NCIA_D442x10:2.05.05_090 reference_value: -0.053 group: PS tags: "N-P,N3-P1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.05 nitrogen--phosphorus4 0.95 curve: 2.05.05 curve_name: nitrogen--phosphorus4 curve_x: 0.95 shortname: 2.05.05_0.95_nitrogen--phosphorus4 geometry: NCIA_D442x10:2.05.05_095 reference_value: -0.740 group: PS tags: "N-P,N3-P1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.05 nitrogen--phosphorus4 1.00 curve: 2.05.05 curve_name: nitrogen--phosphorus4 curve_x: 1.00 shortname: 2.05.05_1.00_nitrogen--phosphorus4 geometry: NCIA_D442x10:2.05.05_100 reference_value: -0.978 group: PS tags: "N-P,N3-P1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.05 nitrogen--phosphorus4 1.05 curve: 2.05.05 curve_name: nitrogen--phosphorus4 curve_x: 1.05 shortname: 2.05.05_1.05_nitrogen--phosphorus4 geometry: NCIA_D442x10:2.05.05_105 reference_value: -0.992 group: PS tags: "N-P,N3-P1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.05 nitrogen--phosphorus4 1.10 curve: 2.05.05 curve_name: nitrogen--phosphorus4 curve_x: 1.10 shortname: 2.05.05_1.10_nitrogen--phosphorus4 geometry: NCIA_D442x10:2.05.05_110 reference_value: -0.902 group: PS tags: "N-P,N3-P1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.05 nitrogen--phosphorus4 1.25 curve: 2.05.05 curve_name: nitrogen--phosphorus4 curve_x: 1.25 shortname: 2.05.05_1.25_nitrogen--phosphorus4 geometry: NCIA_D442x10:2.05.05_125 reference_value: -0.536 group: PS tags: "N-P,N3-P1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.05 nitrogen--phosphorus4 1.50 curve: 2.05.05 curve_name: nitrogen--phosphorus4 curve_x: 1.50 shortname: 2.05.05_1.50_nitrogen--phosphorus4 geometry: NCIA_D442x10:2.05.05_150 reference_value: -0.190 group: PS tags: "N-P,N3-P1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.05 nitrogen--phosphorus4 2.00 curve: 2.05.05 curve_name: nitrogen--phosphorus4 curve_x: 2.00 shortname: 2.05.05_2.00_nitrogen--phosphorus4 geometry: NCIA_D442x10:2.05.05_200 reference_value: -0.033 group: PS tags: "N-P,N3-P1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.06 135triazine--phosphorine 0.80 curve: 2.05.06 curve_name: 135triazine--phosphorine curve_x: 0.80 shortname: 2.05.06_0.80_135triazine--phosphorine geometry: NCIA_D442x10:2.05.06_080 reference_value: 5.157 group: PS tags: "N-P,N0-P0,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.06 135triazine--phosphorine 0.85 curve: 2.05.06 curve_name: 135triazine--phosphorine curve_x: 0.85 shortname: 2.05.06_0.85_135triazine--phosphorine geometry: NCIA_D442x10:2.05.06_085 reference_value: 0.020 group: PS tags: "N-P,N0-P0,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.06 135triazine--phosphorine 0.90 curve: 2.05.06 curve_name: 135triazine--phosphorine curve_x: 0.90 shortname: 2.05.06_0.90_135triazine--phosphorine geometry: NCIA_D442x10:2.05.06_090 reference_value: -2.607 group: PS tags: "N-P,N0-P0,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.06 135triazine--phosphorine 0.95 curve: 2.05.06 curve_name: 135triazine--phosphorine curve_x: 0.95 shortname: 2.05.06_0.95_135triazine--phosphorine geometry: NCIA_D442x10:2.05.06_095 reference_value: -3.748 group: PS tags: "N-P,N0-P0,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.06 135triazine--phosphorine 1.00 curve: 2.05.06 curve_name: 135triazine--phosphorine curve_x: 1.00 shortname: 2.05.06_1.00_135triazine--phosphorine geometry: NCIA_D442x10:2.05.06_100 reference_value: -4.042 group: PS tags: "N-P,N0-P0,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.06 135triazine--phosphorine 1.05 curve: 2.05.06 curve_name: 135triazine--phosphorine curve_x: 1.05 shortname: 2.05.06_1.05_135triazine--phosphorine geometry: NCIA_D442x10:2.05.06_105 reference_value: -3.887 group: PS tags: "N-P,N0-P0,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.06 135triazine--phosphorine 1.10 curve: 2.05.06 curve_name: 135triazine--phosphorine curve_x: 1.10 shortname: 2.05.06_1.10_135triazine--phosphorine geometry: NCIA_D442x10:2.05.06_110 reference_value: -3.519 group: PS tags: "N-P,N0-P0,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.06 135triazine--phosphorine 1.25 curve: 2.05.06 curve_name: 135triazine--phosphorine curve_x: 1.25 shortname: 2.05.06_1.25_135triazine--phosphorine geometry: NCIA_D442x10:2.05.06_125 reference_value: -2.215 group: PS tags: "N-P,N0-P0,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.06 135triazine--phosphorine 1.50 curve: 2.05.06 curve_name: 135triazine--phosphorine curve_x: 1.50 shortname: 2.05.06_1.50_135triazine--phosphorine geometry: NCIA_D442x10:2.05.06_150 reference_value: -0.882 group: PS tags: "N-P,N0-P0,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.06 135triazine--phosphorine 2.00 curve: 2.05.06 curve_name: 135triazine--phosphorine curve_x: 2.00 shortname: 2.05.06_2.00_135triazine--phosphorine geometry: NCIA_D442x10:2.05.06_200 reference_value: -0.167 group: PS tags: "N-P,N0-P0,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.07 ammonia--phosphorine 0.80 curve: 2.05.07 curve_name: ammonia--phosphorine curve_x: 0.80 shortname: 2.05.07_0.80_ammonia--phosphorine geometry: NCIA_D442x10:2.05.07_080 reference_value: 0.753 group: PS tags: "N-P,N1-P0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.07 ammonia--phosphorine 0.85 curve: 2.05.07 curve_name: ammonia--phosphorine curve_x: 0.85 shortname: 2.05.07_0.85_ammonia--phosphorine geometry: NCIA_D442x10:2.05.07_085 reference_value: -0.852 group: PS tags: "N-P,N1-P0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.07 ammonia--phosphorine 0.90 curve: 2.05.07 curve_name: ammonia--phosphorine curve_x: 0.90 shortname: 2.05.07_0.90_ammonia--phosphorine geometry: NCIA_D442x10:2.05.07_090 reference_value: -1.719 group: PS tags: "N-P,N1-P0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.07 ammonia--phosphorine 0.95 curve: 2.05.07 curve_name: ammonia--phosphorine curve_x: 0.95 shortname: 2.05.07_0.95_ammonia--phosphorine geometry: NCIA_D442x10:2.05.07_095 reference_value: -2.116 group: PS tags: "N-P,N1-P0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.07 ammonia--phosphorine 1.00 curve: 2.05.07 curve_name: ammonia--phosphorine curve_x: 1.00 shortname: 2.05.07_1.00_ammonia--phosphorine geometry: NCIA_D442x10:2.05.07_100 reference_value: -2.225 group: PS tags: "N-P,N1-P0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.07 ammonia--phosphorine 1.05 curve: 2.05.07 curve_name: ammonia--phosphorine curve_x: 1.05 shortname: 2.05.07_1.05_ammonia--phosphorine geometry: NCIA_D442x10:2.05.07_105 reference_value: -2.167 group: PS tags: "N-P,N1-P0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.07 ammonia--phosphorine 1.10 curve: 2.05.07 curve_name: ammonia--phosphorine curve_x: 1.10 shortname: 2.05.07_1.10_ammonia--phosphorine geometry: NCIA_D442x10:2.05.07_110 reference_value: -2.021 group: PS tags: "N-P,N1-P0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.07 ammonia--phosphorine 1.25 curve: 2.05.07 curve_name: ammonia--phosphorine curve_x: 1.25 shortname: 2.05.07_1.25_ammonia--phosphorine geometry: NCIA_D442x10:2.05.07_125 reference_value: -1.446 group: PS tags: "N-P,N1-P0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.07 ammonia--phosphorine 1.50 curve: 2.05.07 curve_name: ammonia--phosphorine curve_x: 1.50 shortname: 2.05.07_1.50_ammonia--phosphorine geometry: NCIA_D442x10:2.05.07_150 reference_value: -0.744 group: PS tags: "N-P,N1-P0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.07 ammonia--phosphorine 2.00 curve: 2.05.07 curve_name: ammonia--phosphorine curve_x: 2.00 shortname: 2.05.07_2.00_ammonia--phosphorine geometry: NCIA_D442x10:2.05.07_200 reference_value: -0.236 group: PS tags: "N-P,N1-P0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.11 124triazole--phosphorine 0.80 curve: 2.05.11 curve_name: 124triazole--phosphorine curve_x: 0.80 shortname: 2.05.11_0.80_124triazole--phosphorine geometry: NCIA_D442x10:2.05.11_080 reference_value: -1.308 group: PS tags: "N-P,N2-P0,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.11 124triazole--phosphorine 0.85 curve: 2.05.11 curve_name: 124triazole--phosphorine curve_x: 0.85 shortname: 2.05.11_0.85_124triazole--phosphorine geometry: NCIA_D442x10:2.05.11_085 reference_value: -3.564 group: PS tags: "N-P,N2-P0,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.11 124triazole--phosphorine 0.90 curve: 2.05.11 curve_name: 124triazole--phosphorine curve_x: 0.90 shortname: 2.05.11_0.90_124triazole--phosphorine geometry: NCIA_D442x10:2.05.11_090 reference_value: -4.803 group: PS tags: "N-P,N2-P0,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.11 124triazole--phosphorine 0.95 curve: 2.05.11 curve_name: 124triazole--phosphorine curve_x: 0.95 shortname: 2.05.11_0.95_124triazole--phosphorine geometry: NCIA_D442x10:2.05.11_095 reference_value: -5.364 group: PS tags: "N-P,N2-P0,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.11 124triazole--phosphorine 1.00 curve: 2.05.11 curve_name: 124triazole--phosphorine curve_x: 1.00 shortname: 2.05.11_1.00_124triazole--phosphorine geometry: NCIA_D442x10:2.05.11_100 reference_value: -5.489 group: PS tags: "N-P,N2-P0,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.11 124triazole--phosphorine 1.05 curve: 2.05.11 curve_name: 124triazole--phosphorine curve_x: 1.05 shortname: 2.05.11_1.05_124triazole--phosphorine geometry: NCIA_D442x10:2.05.11_105 reference_value: -5.344 group: PS tags: "N-P,N2-P0,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.11 124triazole--phosphorine 1.10 curve: 2.05.11 curve_name: 124triazole--phosphorine curve_x: 1.10 shortname: 2.05.11_1.10_124triazole--phosphorine geometry: NCIA_D442x10:2.05.11_110 reference_value: -5.045 group: PS tags: "N-P,N2-P0,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.11 124triazole--phosphorine 1.25 curve: 2.05.11 curve_name: 124triazole--phosphorine curve_x: 1.25 shortname: 2.05.11_1.25_124triazole--phosphorine geometry: NCIA_D442x10:2.05.11_125 reference_value: -3.852 group: PS tags: "N-P,N2-P0,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.11 124triazole--phosphorine 1.50 curve: 2.05.11 curve_name: 124triazole--phosphorine curve_x: 1.50 shortname: 2.05.11_1.50_124triazole--phosphorine geometry: NCIA_D442x10:2.05.11_150 reference_value: -2.225 group: PS tags: "N-P,N2-P0,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.11 124triazole--phosphorine 2.00 curve: 2.05.11 curve_name: 124triazole--phosphorine curve_x: 2.00 shortname: 2.05.11_2.00_124triazole--phosphorine geometry: NCIA_D442x10:2.05.11_200 reference_value: -0.822 group: PS tags: "N-P,N2-P0,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.13 nitrogen--phosphorine 0.80 curve: 2.05.13 curve_name: nitrogen--phosphorine curve_x: 0.80 shortname: 2.05.13_0.80_nitrogen--phosphorine geometry: NCIA_D442x10:2.05.13_080 reference_value: 3.930 group: PS tags: "N-P,N3-P0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.13 nitrogen--phosphorine 0.85 curve: 2.05.13 curve_name: nitrogen--phosphorine curve_x: 0.85 shortname: 2.05.13_0.85_nitrogen--phosphorine geometry: NCIA_D442x10:2.05.13_085 reference_value: 0.965 group: PS tags: "N-P,N3-P0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.13 nitrogen--phosphorine 0.90 curve: 2.05.13 curve_name: nitrogen--phosphorine curve_x: 0.90 shortname: 2.05.13_0.90_nitrogen--phosphorine geometry: NCIA_D442x10:2.05.13_090 reference_value: -0.564 group: PS tags: "N-P,N3-P0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.13 nitrogen--phosphorine 0.95 curve: 2.05.13 curve_name: nitrogen--phosphorine curve_x: 0.95 shortname: 2.05.13_0.95_nitrogen--phosphorine geometry: NCIA_D442x10:2.05.13_095 reference_value: -1.257 group: PS tags: "N-P,N3-P0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.13 nitrogen--phosphorine 1.00 curve: 2.05.13 curve_name: nitrogen--phosphorine curve_x: 1.00 shortname: 2.05.13_1.00_nitrogen--phosphorine geometry: NCIA_D442x10:2.05.13_100 reference_value: -1.485 group: PS tags: "N-P,N3-P0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.13 nitrogen--phosphorine 1.05 curve: 2.05.13 curve_name: nitrogen--phosphorine curve_x: 1.05 shortname: 2.05.13_1.05_nitrogen--phosphorine geometry: NCIA_D442x10:2.05.13_105 reference_value: -1.469 group: PS tags: "N-P,N3-P0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.13 nitrogen--phosphorine 1.10 curve: 2.05.13 curve_name: nitrogen--phosphorine curve_x: 1.10 shortname: 2.05.13_1.10_nitrogen--phosphorine geometry: NCIA_D442x10:2.05.13_110 reference_value: -1.339 group: PS tags: "N-P,N3-P0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.13 nitrogen--phosphorine 1.25 curve: 2.05.13 curve_name: nitrogen--phosphorine curve_x: 1.25 shortname: 2.05.13_1.25_nitrogen--phosphorine geometry: NCIA_D442x10:2.05.13_125 reference_value: -0.829 group: PS tags: "N-P,N3-P0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.13 nitrogen--phosphorine 1.50 curve: 2.05.13 curve_name: nitrogen--phosphorine curve_x: 1.50 shortname: 2.05.13_1.50_nitrogen--phosphorine geometry: NCIA_D442x10:2.05.13_150 reference_value: -0.320 group: PS tags: "N-P,N3-P0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.13 nitrogen--phosphorine 2.00 curve: 2.05.13 curve_name: nitrogen--phosphorine curve_x: 2.00 shortname: 2.05.13_2.00_nitrogen--phosphorine geometry: NCIA_D442x10:2.05.13_200 reference_value: -0.061 group: PS tags: "N-P,N3-P0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.14 135triazine--phosphine 0.80 curve: 2.05.14 curve_name: 135triazine--phosphine curve_x: 0.80 shortname: 2.05.14_0.80_135triazine--phosphine geometry: NCIA_D442x10:2.05.14_080 reference_value: 1.873 group: PS tags: "N-P,N0-P1,scaling=0.80,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.14 135triazine--phosphine 0.85 curve: 2.05.14 curve_name: 135triazine--phosphine curve_x: 0.85 shortname: 2.05.14_0.85_135triazine--phosphine geometry: NCIA_D442x10:2.05.14_085 reference_value: -0.260 group: PS tags: "N-P,N0-P1,scaling=0.85,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.14 135triazine--phosphine 0.90 curve: 2.05.14 curve_name: 135triazine--phosphine curve_x: 0.90 shortname: 2.05.14_0.90_135triazine--phosphine geometry: NCIA_D442x10:2.05.14_090 reference_value: -1.355 group: PS tags: "N-P,N0-P1,scaling=0.90,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.14 135triazine--phosphine 0.95 curve: 2.05.14 curve_name: 135triazine--phosphine curve_x: 0.95 shortname: 2.05.14_0.95_135triazine--phosphine geometry: NCIA_D442x10:2.05.14_095 reference_value: -1.825 group: PS tags: "N-P,N0-P1,scaling=0.95,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.14 135triazine--phosphine 1.00 curve: 2.05.14 curve_name: 135triazine--phosphine curve_x: 1.00 shortname: 2.05.14_1.00_135triazine--phosphine geometry: NCIA_D442x10:2.05.14_100 reference_value: -1.936 group: PS tags: "N-P,N0-P1,scaling=1.00,equilibrium,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.14 135triazine--phosphine 1.05 curve: 2.05.14 curve_name: 135triazine--phosphine curve_x: 1.05 shortname: 2.05.14_1.05_135triazine--phosphine geometry: NCIA_D442x10:2.05.14_105 reference_value: -1.853 group: PS tags: "N-P,N0-P1,scaling=1.05,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.14 135triazine--phosphine 1.10 curve: 2.05.14 curve_name: 135triazine--phosphine curve_x: 1.10 shortname: 2.05.14_1.10_135triazine--phosphine geometry: NCIA_D442x10:2.05.14_110 reference_value: -1.677 group: PS tags: "N-P,N0-P1,scaling=1.10,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.14 135triazine--phosphine 1.25 curve: 2.05.14 curve_name: 135triazine--phosphine curve_x: 1.25 shortname: 2.05.14_1.25_135triazine--phosphine geometry: NCIA_D442x10:2.05.14_125 reference_value: -1.066 group: PS tags: "N-P,N0-P1,scaling=1.25,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.14 135triazine--phosphine 1.50 curve: 2.05.14 curve_name: 135triazine--phosphine curve_x: 1.50 shortname: 2.05.14_1.50_135triazine--phosphine geometry: NCIA_D442x10:2.05.14_150 reference_value: -0.436 group: PS tags: "N-P,N0-P1,scaling=1.50,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.14 135triazine--phosphine 2.00 curve: 2.05.14 curve_name: 135triazine--phosphine curve_x: 2.00 shortname: 2.05.14_2.00_135triazine--phosphine geometry: NCIA_D442x10:2.05.14_200 reference_value: -0.089 group: PS tags: "N-P,N0-P1,scaling=2.00,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.17 methylamine--phosphine 0.80 curve: 2.05.17 curve_name: methylamine--phosphine curve_x: 0.80 shortname: 2.05.17_0.80_methylamine--phosphine geometry: NCIA_D442x10:2.05.17_080 reference_value: 1.499 group: PS tags: "N-P,N1-P1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.17 methylamine--phosphine 0.85 curve: 2.05.17 curve_name: methylamine--phosphine curve_x: 0.85 shortname: 2.05.17_0.85_methylamine--phosphine geometry: NCIA_D442x10:2.05.17_085 reference_value: -0.190 group: PS tags: "N-P,N1-P1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.17 methylamine--phosphine 0.90 curve: 2.05.17 curve_name: methylamine--phosphine curve_x: 0.90 shortname: 2.05.17_0.90_methylamine--phosphine geometry: NCIA_D442x10:2.05.17_090 reference_value: -1.080 group: PS tags: "N-P,N1-P1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.17 methylamine--phosphine 0.95 curve: 2.05.17 curve_name: methylamine--phosphine curve_x: 0.95 shortname: 2.05.17_0.95_methylamine--phosphine geometry: NCIA_D442x10:2.05.17_095 reference_value: -1.483 group: PS tags: "N-P,N1-P1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.17 methylamine--phosphine 1.00 curve: 2.05.17 curve_name: methylamine--phosphine curve_x: 1.00 shortname: 2.05.17_1.00_methylamine--phosphine geometry: NCIA_D442x10:2.05.17_100 reference_value: -1.598 group: PS tags: "N-P,N1-P1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.17 methylamine--phosphine 1.05 curve: 2.05.17 curve_name: methylamine--phosphine curve_x: 1.05 shortname: 2.05.17_1.05_methylamine--phosphine geometry: NCIA_D442x10:2.05.17_105 reference_value: -1.556 group: PS tags: "N-P,N1-P1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.17 methylamine--phosphine 1.10 curve: 2.05.17 curve_name: methylamine--phosphine curve_x: 1.10 shortname: 2.05.17_1.10_methylamine--phosphine geometry: NCIA_D442x10:2.05.17_110 reference_value: -1.434 group: PS tags: "N-P,N1-P1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.17 methylamine--phosphine 1.25 curve: 2.05.17 curve_name: methylamine--phosphine curve_x: 1.25 shortname: 2.05.17_1.25_methylamine--phosphine geometry: NCIA_D442x10:2.05.17_125 reference_value: -0.962 group: PS tags: "N-P,N1-P1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.17 methylamine--phosphine 1.50 curve: 2.05.17 curve_name: methylamine--phosphine curve_x: 1.50 shortname: 2.05.17_1.50_methylamine--phosphine geometry: NCIA_D442x10:2.05.17_150 reference_value: -0.434 group: PS tags: "N-P,N1-P1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.17 methylamine--phosphine 2.00 curve: 2.05.17 curve_name: methylamine--phosphine curve_x: 2.00 shortname: 2.05.17_2.00_methylamine--phosphine geometry: NCIA_D442x10:2.05.17_200 reference_value: -0.109 group: PS tags: "N-P,N1-P1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.18 135triazine--diphosphene 0.80 curve: 2.05.18 curve_name: 135triazine--diphosphene curve_x: 0.80 shortname: 2.05.18_0.80_135triazine--diphosphene geometry: NCIA_D442x10:2.05.18_080 reference_value: 3.250 group: PS tags: "N-P,N0-P2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.18 135triazine--diphosphene 0.85 curve: 2.05.18 curve_name: 135triazine--diphosphene curve_x: 0.85 shortname: 2.05.18_0.85_135triazine--diphosphene geometry: NCIA_D442x10:2.05.18_085 reference_value: -0.051 group: PS tags: "N-P,N0-P2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.18 135triazine--diphosphene 0.90 curve: 2.05.18 curve_name: 135triazine--diphosphene curve_x: 0.90 shortname: 2.05.18_0.90_135triazine--diphosphene geometry: NCIA_D442x10:2.05.18_090 reference_value: -1.856 group: PS tags: "N-P,N0-P2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.18 135triazine--diphosphene 0.95 curve: 2.05.18 curve_name: 135triazine--diphosphene curve_x: 0.95 shortname: 2.05.18_0.95_135triazine--diphosphene geometry: NCIA_D442x10:2.05.18_095 reference_value: -2.706 group: PS tags: "N-P,N0-P2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.18 135triazine--diphosphene 1.00 curve: 2.05.18 curve_name: 135triazine--diphosphene curve_x: 1.00 shortname: 2.05.18_1.00_135triazine--diphosphene geometry: NCIA_D442x10:2.05.18_100 reference_value: -2.978 group: PS tags: "N-P,N0-P2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.18 135triazine--diphosphene 1.05 curve: 2.05.18 curve_name: 135triazine--diphosphene curve_x: 1.05 shortname: 2.05.18_1.05_135triazine--diphosphene geometry: NCIA_D442x10:2.05.18_105 reference_value: -2.920 group: PS tags: "N-P,N0-P2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.18 135triazine--diphosphene 1.10 curve: 2.05.18 curve_name: 135triazine--diphosphene curve_x: 1.10 shortname: 2.05.18_1.10_135triazine--diphosphene geometry: NCIA_D442x10:2.05.18_110 reference_value: -2.691 group: PS tags: "N-P,N0-P2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.18 135triazine--diphosphene 1.25 curve: 2.05.18 curve_name: 135triazine--diphosphene curve_x: 1.25 shortname: 2.05.18_1.25_135triazine--diphosphene geometry: NCIA_D442x10:2.05.18_125 reference_value: -1.763 group: PS tags: "N-P,N0-P2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.18 135triazine--diphosphene 1.50 curve: 2.05.18 curve_name: 135triazine--diphosphene curve_x: 1.50 shortname: 2.05.18_1.50_135triazine--diphosphene geometry: NCIA_D442x10:2.05.18_150 reference_value: -0.724 group: PS tags: "N-P,N0-P2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.18 135triazine--diphosphene 2.00 curve: 2.05.18 curve_name: 135triazine--diphosphene curve_x: 2.00 shortname: 2.05.18_2.00_135triazine--diphosphene geometry: NCIA_D442x10:2.05.18_200 reference_value: -0.139 group: PS tags: "N-P,N0-P2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.19 hydrogenazide--diphosphene 0.80 curve: 2.05.19 curve_name: hydrogenazide--diphosphene curve_x: 0.80 shortname: 2.05.19_0.80_hydrogenazide--diphosphene geometry: NCIA_D442x10:2.05.19_080 reference_value: 1.848 group: PS tags: "N-P,N2-P2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.19 hydrogenazide--diphosphene 0.85 curve: 2.05.19 curve_name: hydrogenazide--diphosphene curve_x: 0.85 shortname: 2.05.19_0.85_hydrogenazide--diphosphene geometry: NCIA_D442x10:2.05.19_085 reference_value: -0.564 group: PS tags: "N-P,N2-P2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.19 hydrogenazide--diphosphene 0.90 curve: 2.05.19 curve_name: hydrogenazide--diphosphene curve_x: 0.90 shortname: 2.05.19_0.90_hydrogenazide--diphosphene geometry: NCIA_D442x10:2.05.19_090 reference_value: -1.932 group: PS tags: "N-P,N2-P2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.19 hydrogenazide--diphosphene 0.95 curve: 2.05.19 curve_name: hydrogenazide--diphosphene curve_x: 0.95 shortname: 2.05.19_0.95_hydrogenazide--diphosphene geometry: NCIA_D442x10:2.05.19_095 reference_value: -2.618 group: PS tags: "N-P,N2-P2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.19 hydrogenazide--diphosphene 1.00 curve: 2.05.19 curve_name: hydrogenazide--diphosphene curve_x: 1.00 shortname: 2.05.19_1.00_hydrogenazide--diphosphene geometry: NCIA_D442x10:2.05.19_100 reference_value: -2.872 group: PS tags: "N-P,N2-P2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.19 hydrogenazide--diphosphene 1.05 curve: 2.05.19 curve_name: hydrogenazide--diphosphene curve_x: 1.05 shortname: 2.05.19_1.05_hydrogenazide--diphosphene geometry: NCIA_D442x10:2.05.19_105 reference_value: -2.861 group: PS tags: "N-P,N2-P2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.19 hydrogenazide--diphosphene 1.10 curve: 2.05.19 curve_name: hydrogenazide--diphosphene curve_x: 1.10 shortname: 2.05.19_1.10_hydrogenazide--diphosphene geometry: NCIA_D442x10:2.05.19_110 reference_value: -2.701 group: PS tags: "N-P,N2-P2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.19 hydrogenazide--diphosphene 1.25 curve: 2.05.19 curve_name: hydrogenazide--diphosphene curve_x: 1.25 shortname: 2.05.19_1.25_hydrogenazide--diphosphene geometry: NCIA_D442x10:2.05.19_125 reference_value: -1.934 group: PS tags: "N-P,N2-P2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.19 hydrogenazide--diphosphene 1.50 curve: 2.05.19 curve_name: hydrogenazide--diphosphene curve_x: 1.50 shortname: 2.05.19_1.50_hydrogenazide--diphosphene geometry: NCIA_D442x10:2.05.19_150 reference_value: -0.921 group: PS tags: "N-P,N2-P2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.19 hydrogenazide--diphosphene 2.00 curve: 2.05.19 curve_name: hydrogenazide--diphosphene curve_x: 2.00 shortname: 2.05.19_2.00_hydrogenazide--diphosphene geometry: NCIA_D442x10:2.05.19_200 reference_value: -0.221 group: PS tags: "N-P,N2-P2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.20 nitrogen--diphosphene 0.80 curve: 2.05.20 curve_name: nitrogen--diphosphene curve_x: 0.80 shortname: 2.05.20_0.80_nitrogen--diphosphene geometry: NCIA_D442x10:2.05.20_080 reference_value: 1.419 group: PS tags: "N-P,N3-P2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.20 nitrogen--diphosphene 0.85 curve: 2.05.20 curve_name: nitrogen--diphosphene curve_x: 0.85 shortname: 2.05.20_0.85_nitrogen--diphosphene geometry: NCIA_D442x10:2.05.20_085 reference_value: 0.326 group: PS tags: "N-P,N3-P2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.20 nitrogen--diphosphene 0.90 curve: 2.05.20 curve_name: nitrogen--diphosphene curve_x: 0.90 shortname: 2.05.20_0.90_nitrogen--diphosphene geometry: NCIA_D442x10:2.05.20_090 reference_value: -0.284 group: PS tags: "N-P,N3-P2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.20 nitrogen--diphosphene 0.95 curve: 2.05.20 curve_name: nitrogen--diphosphene curve_x: 0.95 shortname: 2.05.20_0.95_nitrogen--diphosphene geometry: NCIA_D442x10:2.05.20_095 reference_value: -0.592 group: PS tags: "N-P,N3-P2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.20 nitrogen--diphosphene 1.00 curve: 2.05.20 curve_name: nitrogen--diphosphene curve_x: 1.00 shortname: 2.05.20_1.00_nitrogen--diphosphene geometry: NCIA_D442x10:2.05.20_100 reference_value: -0.717 group: PS tags: "N-P,N3-P2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.20 nitrogen--diphosphene 1.05 curve: 2.05.20 curve_name: nitrogen--diphosphene curve_x: 1.05 shortname: 2.05.20_1.05_nitrogen--diphosphene geometry: NCIA_D442x10:2.05.20_105 reference_value: -0.737 group: PS tags: "N-P,N3-P2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.20 nitrogen--diphosphene 1.10 curve: 2.05.20 curve_name: nitrogen--diphosphene curve_x: 1.10 shortname: 2.05.20_1.10_nitrogen--diphosphene geometry: NCIA_D442x10:2.05.20_110 reference_value: -0.701 group: PS tags: "N-P,N3-P2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.20 nitrogen--diphosphene 1.25 curve: 2.05.20 curve_name: nitrogen--diphosphene curve_x: 1.25 shortname: 2.05.20_1.25_nitrogen--diphosphene geometry: NCIA_D442x10:2.05.20_125 reference_value: -0.491 group: PS tags: "N-P,N3-P2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.20 nitrogen--diphosphene 1.50 curve: 2.05.20 curve_name: nitrogen--diphosphene curve_x: 1.50 shortname: 2.05.20_1.50_nitrogen--diphosphene geometry: NCIA_D442x10:2.05.20_150 reference_value: -0.223 group: PS tags: "N-P,N3-P2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.20 nitrogen--diphosphene 2.00 curve: 2.05.20 curve_name: nitrogen--diphosphene curve_x: 2.00 shortname: 2.05.20_2.00_nitrogen--diphosphene geometry: NCIA_D442x10:2.05.20_200 reference_value: -0.052 group: PS tags: "N-P,N3-P2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.02 nitrogen--dimethyldisulfide 0.80 curve: 2.06.02 curve_name: nitrogen--dimethyldisulfide curve_x: 0.80 shortname: 2.06.02_0.80_nitrogen--dimethyldisulfide geometry: NCIA_D442x10:2.06.02_080 reference_value: 1.083 group: PS tags: "N-S,N3-S1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.02 nitrogen--dimethyldisulfide 0.85 curve: 2.06.02 curve_name: nitrogen--dimethyldisulfide curve_x: 0.85 shortname: 2.06.02_0.85_nitrogen--dimethyldisulfide geometry: NCIA_D442x10:2.06.02_085 reference_value: -0.184 group: PS tags: "N-S,N3-S1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.02 nitrogen--dimethyldisulfide 0.90 curve: 2.06.02 curve_name: nitrogen--dimethyldisulfide curve_x: 0.90 shortname: 2.06.02_0.90_nitrogen--dimethyldisulfide geometry: NCIA_D442x10:2.06.02_090 reference_value: -0.868 group: PS tags: "N-S,N3-S1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.02 nitrogen--dimethyldisulfide 0.95 curve: 2.06.02 curve_name: nitrogen--dimethyldisulfide curve_x: 0.95 shortname: 2.06.02_0.95_nitrogen--dimethyldisulfide geometry: NCIA_D442x10:2.06.02_095 reference_value: -1.188 group: PS tags: "N-S,N3-S1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.02 nitrogen--dimethyldisulfide 1.00 curve: 2.06.02 curve_name: nitrogen--dimethyldisulfide curve_x: 1.00 shortname: 2.06.02_1.00_nitrogen--dimethyldisulfide geometry: NCIA_D442x10:2.06.02_100 reference_value: -1.290 group: PS tags: "N-S,N3-S1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.02 nitrogen--dimethyldisulfide 1.05 curve: 2.06.02 curve_name: nitrogen--dimethyldisulfide curve_x: 1.05 shortname: 2.06.02_1.05_nitrogen--dimethyldisulfide geometry: NCIA_D442x10:2.06.02_105 reference_value: -1.268 group: PS tags: "N-S,N3-S1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.02 nitrogen--dimethyldisulfide 1.10 curve: 2.06.02 curve_name: nitrogen--dimethyldisulfide curve_x: 1.10 shortname: 2.06.02_1.10_nitrogen--dimethyldisulfide geometry: NCIA_D442x10:2.06.02_110 reference_value: -1.180 group: PS tags: "N-S,N3-S1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.02 nitrogen--dimethyldisulfide 1.25 curve: 2.06.02 curve_name: nitrogen--dimethyldisulfide curve_x: 1.25 shortname: 2.06.02_1.25_nitrogen--dimethyldisulfide geometry: NCIA_D442x10:2.06.02_125 reference_value: -0.819 group: PS tags: "N-S,N3-S1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.02 nitrogen--dimethyldisulfide 1.50 curve: 2.06.02 curve_name: nitrogen--dimethyldisulfide curve_x: 1.50 shortname: 2.06.02_1.50_nitrogen--dimethyldisulfide geometry: NCIA_D442x10:2.06.02_150 reference_value: -0.388 group: PS tags: "N-S,N3-S1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.02 nitrogen--dimethyldisulfide 2.00 curve: 2.06.02 curve_name: nitrogen--dimethyldisulfide curve_x: 2.00 shortname: 2.06.02_2.00_nitrogen--dimethyldisulfide geometry: NCIA_D442x10:2.06.02_200 reference_value: -0.102 group: PS tags: "N-S,N3-S1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.08 nitrogen--trithiane 0.80 curve: 2.06.08 curve_name: nitrogen--trithiane curve_x: 0.80 shortname: 2.06.08_0.80_nitrogen--trithiane geometry: NCIA_D442x10:2.06.08_080 reference_value: 0.941 group: PS tags: "N-S,N3-S2,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.08 nitrogen--trithiane 0.85 curve: 2.06.08 curve_name: nitrogen--trithiane curve_x: 0.85 shortname: 2.06.08_0.85_nitrogen--trithiane geometry: NCIA_D442x10:2.06.08_085 reference_value: -0.390 group: PS tags: "N-S,N3-S2,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.08 nitrogen--trithiane 0.90 curve: 2.06.08 curve_name: nitrogen--trithiane curve_x: 0.90 shortname: 2.06.08_0.90_nitrogen--trithiane geometry: NCIA_D442x10:2.06.08_090 reference_value: -1.107 group: PS tags: "N-S,N3-S2,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.08 nitrogen--trithiane 0.95 curve: 2.06.08 curve_name: nitrogen--trithiane curve_x: 0.95 shortname: 2.06.08_0.95_nitrogen--trithiane geometry: NCIA_D442x10:2.06.08_095 reference_value: -1.439 group: PS tags: "N-S,N3-S2,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.08 nitrogen--trithiane 1.00 curve: 2.06.08 curve_name: nitrogen--trithiane curve_x: 1.00 shortname: 2.06.08_1.00_nitrogen--trithiane geometry: NCIA_D442x10:2.06.08_100 reference_value: -1.539 group: PS tags: "N-S,N3-S2,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.08 nitrogen--trithiane 1.05 curve: 2.06.08 curve_name: nitrogen--trithiane curve_x: 1.05 shortname: 2.06.08_1.05_nitrogen--trithiane geometry: NCIA_D442x10:2.06.08_105 reference_value: -1.504 group: PS tags: "N-S,N3-S2,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.08 nitrogen--trithiane 1.10 curve: 2.06.08 curve_name: nitrogen--trithiane curve_x: 1.10 shortname: 2.06.08_1.10_nitrogen--trithiane geometry: NCIA_D442x10:2.06.08_110 reference_value: -1.400 group: PS tags: "N-S,N3-S2,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.08 nitrogen--trithiane 1.25 curve: 2.06.08 curve_name: nitrogen--trithiane curve_x: 1.25 shortname: 2.06.08_1.25_nitrogen--trithiane geometry: NCIA_D442x10:2.06.08_125 reference_value: -0.979 group: PS tags: "N-S,N3-S2,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.08 nitrogen--trithiane 1.50 curve: 2.06.08 curve_name: nitrogen--trithiane curve_x: 1.50 shortname: 2.06.08_1.50_nitrogen--trithiane geometry: NCIA_D442x10:2.06.08_150 reference_value: -0.471 group: PS tags: "N-S,N3-S2,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.08 nitrogen--trithiane 2.00 curve: 2.06.08 curve_name: nitrogen--trithiane curve_x: 2.00 shortname: 2.06.08_2.00_nitrogen--trithiane geometry: NCIA_D442x10:2.06.08_200 reference_value: -0.124 group: PS tags: "N-S,N3-S2,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.11 135triazine--thiophene 0.80 curve: 2.06.11 curve_name: 135triazine--thiophene curve_x: 0.80 shortname: 2.06.11_0.80_135triazine--thiophene geometry: NCIA_D442x10:2.06.11_080 reference_value: 0.759 group: PS tags: "N-S,N0-S0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.11 135triazine--thiophene 0.85 curve: 2.06.11 curve_name: 135triazine--thiophene curve_x: 0.85 shortname: 2.06.11_0.85_135triazine--thiophene geometry: NCIA_D442x10:2.06.11_085 reference_value: -1.575 group: PS tags: "N-S,N0-S0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.11 135triazine--thiophene 0.90 curve: 2.06.11 curve_name: 135triazine--thiophene curve_x: 0.90 shortname: 2.06.11_0.90_135triazine--thiophene geometry: NCIA_D442x10:2.06.11_090 reference_value: -2.791 group: PS tags: "N-S,N0-S0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.11 135triazine--thiophene 0.95 curve: 2.06.11 curve_name: 135triazine--thiophene curve_x: 0.95 shortname: 2.06.11_0.95_135triazine--thiophene geometry: NCIA_D442x10:2.06.11_095 reference_value: -3.310 group: PS tags: "N-S,N0-S0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.11 135triazine--thiophene 1.00 curve: 2.06.11 curve_name: 135triazine--thiophene curve_x: 1.00 shortname: 2.06.11_1.00_135triazine--thiophene geometry: NCIA_D442x10:2.06.11_100 reference_value: -3.412 group: PS tags: "N-S,N0-S0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.11 135triazine--thiophene 1.05 curve: 2.06.11 curve_name: 135triazine--thiophene curve_x: 1.05 shortname: 2.06.11_1.05_135triazine--thiophene geometry: NCIA_D442x10:2.06.11_105 reference_value: -3.277 group: PS tags: "N-S,N0-S0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.11 135triazine--thiophene 1.10 curve: 2.06.11 curve_name: 135triazine--thiophene curve_x: 1.10 shortname: 2.06.11_1.10_135triazine--thiophene geometry: NCIA_D442x10:2.06.11_110 reference_value: -3.022 group: PS tags: "N-S,N0-S0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.11 135triazine--thiophene 1.25 curve: 2.06.11 curve_name: 135triazine--thiophene curve_x: 1.25 shortname: 2.06.11_1.25_135triazine--thiophene geometry: NCIA_D442x10:2.06.11_125 reference_value: -2.102 group: PS tags: "N-S,N0-S0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.11 135triazine--thiophene 1.50 curve: 2.06.11 curve_name: 135triazine--thiophene curve_x: 1.50 shortname: 2.06.11_1.50_135triazine--thiophene geometry: NCIA_D442x10:2.06.11_150 reference_value: -1.023 group: PS tags: "N-S,N0-S0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.11 135triazine--thiophene 2.00 curve: 2.06.11 curve_name: 135triazine--thiophene curve_x: 2.00 shortname: 2.06.11_2.00_135triazine--thiophene geometry: NCIA_D442x10:2.06.11_200 reference_value: -0.273 group: PS tags: "N-S,N0-S0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.13 methylamine--thiophene 0.80 curve: 2.06.13 curve_name: methylamine--thiophene curve_x: 0.80 shortname: 2.06.13_0.80_methylamine--thiophene geometry: NCIA_D442x10:2.06.13_080 reference_value: 0.585 group: PS tags: "N-S,N1-S0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.13 methylamine--thiophene 0.85 curve: 2.06.13 curve_name: methylamine--thiophene curve_x: 0.85 shortname: 2.06.13_0.85_methylamine--thiophene geometry: NCIA_D442x10:2.06.13_085 reference_value: -1.482 group: PS tags: "N-S,N1-S0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.13 methylamine--thiophene 0.90 curve: 2.06.13 curve_name: methylamine--thiophene curve_x: 0.90 shortname: 2.06.13_0.90_methylamine--thiophene geometry: NCIA_D442x10:2.06.13_090 reference_value: -2.572 group: PS tags: "N-S,N1-S0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.13 methylamine--thiophene 0.95 curve: 2.06.13 curve_name: methylamine--thiophene curve_x: 0.95 shortname: 2.06.13_0.95_methylamine--thiophene geometry: NCIA_D442x10:2.06.13_095 reference_value: -3.047 group: PS tags: "N-S,N1-S0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.13 methylamine--thiophene 1.00 curve: 2.06.13 curve_name: methylamine--thiophene curve_x: 1.00 shortname: 2.06.13_1.00_methylamine--thiophene geometry: NCIA_D442x10:2.06.13_100 reference_value: -3.151 group: PS tags: "N-S,N1-S0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.13 methylamine--thiophene 1.05 curve: 2.06.13 curve_name: methylamine--thiophene curve_x: 1.05 shortname: 2.06.13_1.05_methylamine--thiophene geometry: NCIA_D442x10:2.06.13_105 reference_value: -3.041 group: PS tags: "N-S,N1-S0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.13 methylamine--thiophene 1.10 curve: 2.06.13 curve_name: methylamine--thiophene curve_x: 1.10 shortname: 2.06.13_1.10_methylamine--thiophene geometry: NCIA_D442x10:2.06.13_110 reference_value: -2.820 group: PS tags: "N-S,N1-S0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.13 methylamine--thiophene 1.25 curve: 2.06.13 curve_name: methylamine--thiophene curve_x: 1.25 shortname: 2.06.13_1.25_methylamine--thiophene geometry: NCIA_D442x10:2.06.13_125 reference_value: -1.999 group: PS tags: "N-S,N1-S0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.13 methylamine--thiophene 1.50 curve: 2.06.13 curve_name: methylamine--thiophene curve_x: 1.50 shortname: 2.06.13_1.50_methylamine--thiophene geometry: NCIA_D442x10:2.06.13_150 reference_value: -1.012 group: PS tags: "N-S,N1-S0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.13 methylamine--thiophene 2.00 curve: 2.06.13 curve_name: methylamine--thiophene curve_x: 2.00 shortname: 2.06.13_2.00_methylamine--thiophene geometry: NCIA_D442x10:2.06.13_200 reference_value: -0.305 group: PS tags: "N-S,N1-S0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.15 methylazide--thiophene 0.80 curve: 2.06.15 curve_name: methylazide--thiophene curve_x: 0.80 shortname: 2.06.15_0.80_methylazide--thiophene geometry: NCIA_D442x10:2.06.15_080 reference_value: 0.349 group: PS tags: "N-S,N2-S0,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.15 methylazide--thiophene 0.85 curve: 2.06.15 curve_name: methylazide--thiophene curve_x: 0.85 shortname: 2.06.15_0.85_methylazide--thiophene geometry: NCIA_D442x10:2.06.15_085 reference_value: -2.322 group: PS tags: "N-S,N2-S0,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.15 methylazide--thiophene 0.90 curve: 2.06.15 curve_name: methylazide--thiophene curve_x: 0.90 shortname: 2.06.15_0.90_methylazide--thiophene geometry: NCIA_D442x10:2.06.15_090 reference_value: -3.643 group: PS tags: "N-S,N2-S0,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.15 methylazide--thiophene 0.95 curve: 2.06.15 curve_name: methylazide--thiophene curve_x: 0.95 shortname: 2.06.15_0.95_methylazide--thiophene geometry: NCIA_D442x10:2.06.15_095 reference_value: -4.154 group: PS tags: "N-S,N2-S0,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.15 methylazide--thiophene 1.00 curve: 2.06.15 curve_name: methylazide--thiophene curve_x: 1.00 shortname: 2.06.15_1.00_methylazide--thiophene geometry: NCIA_D442x10:2.06.15_100 reference_value: -4.201 group: PS tags: "N-S,N2-S0,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.15 methylazide--thiophene 1.05 curve: 2.06.15 curve_name: methylazide--thiophene curve_x: 1.05 shortname: 2.06.15_1.05_methylazide--thiophene geometry: NCIA_D442x10:2.06.15_105 reference_value: -3.997 group: PS tags: "N-S,N2-S0,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.15 methylazide--thiophene 1.10 curve: 2.06.15 curve_name: methylazide--thiophene curve_x: 1.10 shortname: 2.06.15_1.10_methylazide--thiophene geometry: NCIA_D442x10:2.06.15_110 reference_value: -3.672 group: PS tags: "N-S,N2-S0,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.15 methylazide--thiophene 1.25 curve: 2.06.15 curve_name: methylazide--thiophene curve_x: 1.25 shortname: 2.06.15_1.25_methylazide--thiophene geometry: NCIA_D442x10:2.06.15_125 reference_value: -2.578 group: PS tags: "N-S,N2-S0,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.15 methylazide--thiophene 1.50 curve: 2.06.15 curve_name: methylazide--thiophene curve_x: 1.50 shortname: 2.06.15_1.50_methylazide--thiophene geometry: NCIA_D442x10:2.06.15_150 reference_value: -1.323 group: PS tags: "N-S,N2-S0,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.15 methylazide--thiophene 2.00 curve: 2.06.15 curve_name: methylazide--thiophene curve_x: 2.00 shortname: 2.06.15_2.00_methylazide--thiophene geometry: NCIA_D442x10:2.06.15_200 reference_value: -0.405 group: PS tags: "N-S,N2-S0,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.17 diazomethane--thiophene 0.80 curve: 2.06.17 curve_name: diazomethane--thiophene curve_x: 0.80 shortname: 2.06.17_0.80_diazomethane--thiophene geometry: NCIA_D442x10:2.06.17_080 reference_value: 0.360 group: PS tags: "N-S,N3-S0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.17 diazomethane--thiophene 0.85 curve: 2.06.17 curve_name: diazomethane--thiophene curve_x: 0.85 shortname: 2.06.17_0.85_diazomethane--thiophene geometry: NCIA_D442x10:2.06.17_085 reference_value: -1.814 group: PS tags: "N-S,N3-S0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.17 diazomethane--thiophene 0.90 curve: 2.06.17 curve_name: diazomethane--thiophene curve_x: 0.90 shortname: 2.06.17_0.90_diazomethane--thiophene geometry: NCIA_D442x10:2.06.17_090 reference_value: -2.930 group: PS tags: "N-S,N3-S0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.17 diazomethane--thiophene 0.95 curve: 2.06.17 curve_name: diazomethane--thiophene curve_x: 0.95 shortname: 2.06.17_0.95_diazomethane--thiophene geometry: NCIA_D442x10:2.06.17_095 reference_value: -3.391 group: PS tags: "N-S,N3-S0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.17 diazomethane--thiophene 1.00 curve: 2.06.17 curve_name: diazomethane--thiophene curve_x: 1.00 shortname: 2.06.17_1.00_diazomethane--thiophene geometry: NCIA_D442x10:2.06.17_100 reference_value: -3.462 group: PS tags: "N-S,N3-S0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.17 diazomethane--thiophene 1.05 curve: 2.06.17 curve_name: diazomethane--thiophene curve_x: 1.05 shortname: 2.06.17_1.05_diazomethane--thiophene geometry: NCIA_D442x10:2.06.17_105 reference_value: -3.315 group: PS tags: "N-S,N3-S0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.17 diazomethane--thiophene 1.10 curve: 2.06.17 curve_name: diazomethane--thiophene curve_x: 1.10 shortname: 2.06.17_1.10_diazomethane--thiophene geometry: NCIA_D442x10:2.06.17_110 reference_value: -3.057 group: PS tags: "N-S,N3-S0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.17 diazomethane--thiophene 1.25 curve: 2.06.17 curve_name: diazomethane--thiophene curve_x: 1.25 shortname: 2.06.17_1.25_diazomethane--thiophene geometry: NCIA_D442x10:2.06.17_125 reference_value: -2.149 group: PS tags: "N-S,N3-S0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.17 diazomethane--thiophene 1.50 curve: 2.06.17 curve_name: diazomethane--thiophene curve_x: 1.50 shortname: 2.06.17_1.50_diazomethane--thiophene geometry: NCIA_D442x10:2.06.17_150 reference_value: -1.085 group: PS tags: "N-S,N3-S0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.17 diazomethane--thiophene 2.00 curve: 2.06.17 curve_name: diazomethane--thiophene curve_x: 2.00 shortname: 2.06.17_2.00_diazomethane--thiophene geometry: NCIA_D442x10:2.06.17_200 reference_value: -0.320 group: PS tags: "N-S,N3-S0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.18 methylazide--dimethyldisulfide 0.80 curve: 2.06.18 curve_name: methylazide--dimethyldisulfide curve_x: 0.80 shortname: 2.06.18_0.80_methylazide--dimethyldisulfide geometry: NCIA_D442x10:2.06.18_080 reference_value: -0.157 group: PS tags: "N-S,N2-S1,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.18 methylazide--dimethyldisulfide 0.85 curve: 2.06.18 curve_name: methylazide--dimethyldisulfide curve_x: 0.85 shortname: 2.06.18_0.85_methylazide--dimethyldisulfide geometry: NCIA_D442x10:2.06.18_085 reference_value: -2.571 group: PS tags: "N-S,N2-S1,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.18 methylazide--dimethyldisulfide 0.90 curve: 2.06.18 curve_name: methylazide--dimethyldisulfide curve_x: 0.90 shortname: 2.06.18_0.90_methylazide--dimethyldisulfide geometry: NCIA_D442x10:2.06.18_090 reference_value: -3.833 group: PS tags: "N-S,N2-S1,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.18 methylazide--dimethyldisulfide 0.95 curve: 2.06.18 curve_name: methylazide--dimethyldisulfide curve_x: 0.95 shortname: 2.06.18_0.95_methylazide--dimethyldisulfide geometry: NCIA_D442x10:2.06.18_095 reference_value: -4.361 group: PS tags: "N-S,N2-S1,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.18 methylazide--dimethyldisulfide 1.00 curve: 2.06.18 curve_name: methylazide--dimethyldisulfide curve_x: 1.00 shortname: 2.06.18_1.00_methylazide--dimethyldisulfide geometry: NCIA_D442x10:2.06.18_100 reference_value: -4.438 group: PS tags: "N-S,N2-S1,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.18 methylazide--dimethyldisulfide 1.05 curve: 2.06.18 curve_name: methylazide--dimethyldisulfide curve_x: 1.05 shortname: 2.06.18_1.05_methylazide--dimethyldisulfide geometry: NCIA_D442x10:2.06.18_105 reference_value: -4.256 group: PS tags: "N-S,N2-S1,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.18 methylazide--dimethyldisulfide 1.10 curve: 2.06.18 curve_name: methylazide--dimethyldisulfide curve_x: 1.10 shortname: 2.06.18_1.10_methylazide--dimethyldisulfide geometry: NCIA_D442x10:2.06.18_110 reference_value: -3.938 group: PS tags: "N-S,N2-S1,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.18 methylazide--dimethyldisulfide 1.25 curve: 2.06.18 curve_name: methylazide--dimethyldisulfide curve_x: 1.25 shortname: 2.06.18_1.25_methylazide--dimethyldisulfide geometry: NCIA_D442x10:2.06.18_125 reference_value: -2.803 group: PS tags: "N-S,N2-S1,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.18 methylazide--dimethyldisulfide 1.50 curve: 2.06.18 curve_name: methylazide--dimethyldisulfide curve_x: 1.50 shortname: 2.06.18_1.50_methylazide--dimethyldisulfide geometry: NCIA_D442x10:2.06.18_150 reference_value: -1.443 group: PS tags: "N-S,N2-S1,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.18 methylazide--dimethyldisulfide 2.00 curve: 2.06.18 curve_name: methylazide--dimethyldisulfide curve_x: 2.00 shortname: 2.06.18_2.00_methylazide--dimethyldisulfide geometry: NCIA_D442x10:2.06.18_200 reference_value: -0.456 group: PS tags: "N-S,N2-S1,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.20 135triazine--sulfur 0.80 curve: 2.06.20 curve_name: 135triazine--sulfur curve_x: 0.80 shortname: 2.06.20_0.80_135triazine--sulfur geometry: NCIA_D442x10:2.06.20_080 reference_value: 5.147 group: PS tags: "N-S,N0-S1,scaling=0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.20 135triazine--sulfur 0.85 curve: 2.06.20 curve_name: 135triazine--sulfur curve_x: 0.85 shortname: 2.06.20_0.85_135triazine--sulfur geometry: NCIA_D442x10:2.06.20_085 reference_value: -0.151 group: PS tags: "N-S,N0-S1,scaling=0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.20 135triazine--sulfur 0.90 curve: 2.06.20 curve_name: 135triazine--sulfur curve_x: 0.90 shortname: 2.06.20_0.90_135triazine--sulfur geometry: NCIA_D442x10:2.06.20_090 reference_value: -2.860 group: PS tags: "N-S,N0-S1,scaling=0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.20 135triazine--sulfur 0.95 curve: 2.06.20 curve_name: 135triazine--sulfur curve_x: 0.95 shortname: 2.06.20_0.95_135triazine--sulfur geometry: NCIA_D442x10:2.06.20_095 reference_value: -4.037 group: PS tags: "N-S,N0-S1,scaling=0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.20 135triazine--sulfur 1.00 curve: 2.06.20 curve_name: 135triazine--sulfur curve_x: 1.00 shortname: 2.06.20_1.00_135triazine--sulfur geometry: NCIA_D442x10:2.06.20_100 reference_value: -4.343 group: PS tags: "N-S,N0-S1,scaling=1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.20 135triazine--sulfur 1.05 curve: 2.06.20 curve_name: 135triazine--sulfur curve_x: 1.05 shortname: 2.06.20_1.05_135triazine--sulfur geometry: NCIA_D442x10:2.06.20_105 reference_value: -4.188 group: PS tags: "N-S,N0-S1,scaling=1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.20 135triazine--sulfur 1.10 curve: 2.06.20 curve_name: 135triazine--sulfur curve_x: 1.10 shortname: 2.06.20_1.10_135triazine--sulfur geometry: NCIA_D442x10:2.06.20_110 reference_value: -3.811 group: PS tags: "N-S,N0-S1,scaling=1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.20 135triazine--sulfur 1.25 curve: 2.06.20 curve_name: 135triazine--sulfur curve_x: 1.25 shortname: 2.06.20_1.25_135triazine--sulfur geometry: NCIA_D442x10:2.06.20_125 reference_value: -2.451 group: PS tags: "N-S,N0-S1,scaling=1.25,cluster050,cluster200" - 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!ruby/object:ProtocolDataset::DataSetItem name: 2.06.24 methylazide--trithiane 0.80 curve: 2.06.24 curve_name: methylazide--trithiane curve_x: 0.80 shortname: 2.06.24_0.80_methylazide--trithiane geometry: NCIA_D442x10:2.06.24_080 reference_value: -0.924 group: PS tags: "N-S,N2-S2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.24 methylazide--trithiane 0.85 curve: 2.06.24 curve_name: methylazide--trithiane curve_x: 0.85 shortname: 2.06.24_0.85_methylazide--trithiane geometry: NCIA_D442x10:2.06.24_085 reference_value: -3.474 group: PS tags: "N-S,N2-S2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.24 methylazide--trithiane 0.90 curve: 2.06.24 curve_name: methylazide--trithiane curve_x: 0.90 shortname: 2.06.24_0.90_methylazide--trithiane geometry: NCIA_D442x10:2.06.24_090 reference_value: -4.832 group: PS tags: "N-S,N2-S2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.24 methylazide--trithiane 0.95 curve: 2.06.24 curve_name: methylazide--trithiane curve_x: 0.95 shortname: 2.06.24_0.95_methylazide--trithiane geometry: NCIA_D442x10:2.06.24_095 reference_value: -5.430 group: PS tags: "N-S,N2-S2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.24 methylazide--trithiane 1.00 curve: 2.06.24 curve_name: methylazide--trithiane curve_x: 1.00 shortname: 2.06.24_1.00_methylazide--trithiane geometry: NCIA_D442x10:2.06.24_100 reference_value: -5.562 group: PS tags: "N-S,N2-S2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.24 methylazide--trithiane 1.05 curve: 2.06.24 curve_name: methylazide--trithiane curve_x: 1.05 shortname: 2.06.24_1.05_methylazide--trithiane geometry: NCIA_D442x10:2.06.24_105 reference_value: -5.416 group: PS tags: "N-S,N2-S2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.24 methylazide--trithiane 1.10 curve: 2.06.24 curve_name: methylazide--trithiane curve_x: 1.10 shortname: 2.06.24_1.10_methylazide--trithiane geometry: NCIA_D442x10:2.06.24_110 reference_value: -5.117 group: PS tags: "N-S,N2-S2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.24 methylazide--trithiane 1.25 curve: 2.06.24 curve_name: methylazide--trithiane curve_x: 1.25 shortname: 2.06.24_1.25_methylazide--trithiane geometry: NCIA_D442x10:2.06.24_125 reference_value: -3.938 group: PS tags: "N-S,N2-S2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.24 methylazide--trithiane 1.50 curve: 2.06.24 curve_name: methylazide--trithiane curve_x: 1.50 shortname: 2.06.24_1.50_methylazide--trithiane geometry: NCIA_D442x10:2.06.24_150 reference_value: -2.303 group: PS tags: "N-S,N2-S2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.24 methylazide--trithiane 2.00 curve: 2.06.24 curve_name: methylazide--trithiane curve_x: 2.00 shortname: 2.06.24_2.00_methylazide--trithiane geometry: NCIA_D442x10:2.06.24_200 reference_value: -0.833 group: PS tags: "N-S,N2-S2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.03 diacetonediperoxide--phosphorine 0.80 curve: 2.07.03 curve_name: diacetonediperoxide--phosphorine curve_x: 0.80 shortname: 2.07.03_0.80_diacetonediperoxide--phosphorine geometry: NCIA_D442x10:2.07.03_080 reference_value: 0.492 group: PS tags: "O-P,O1-P0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.03 diacetonediperoxide--phosphorine 0.85 curve: 2.07.03 curve_name: diacetonediperoxide--phosphorine curve_x: 0.85 shortname: 2.07.03_0.85_diacetonediperoxide--phosphorine geometry: NCIA_D442x10:2.07.03_085 reference_value: -2.219 group: PS tags: "O-P,O1-P0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.03 diacetonediperoxide--phosphorine 0.90 curve: 2.07.03 curve_name: diacetonediperoxide--phosphorine curve_x: 0.90 shortname: 2.07.03_0.90_diacetonediperoxide--phosphorine geometry: NCIA_D442x10:2.07.03_090 reference_value: -3.624 group: PS tags: "O-P,O1-P0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.03 diacetonediperoxide--phosphorine 0.95 curve: 2.07.03 curve_name: diacetonediperoxide--phosphorine curve_x: 0.95 shortname: 2.07.03_0.95_diacetonediperoxide--phosphorine geometry: NCIA_D442x10:2.07.03_095 reference_value: -4.223 group: PS tags: "O-P,O1-P0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.03 diacetonediperoxide--phosphorine 1.00 curve: 2.07.03 curve_name: diacetonediperoxide--phosphorine curve_x: 1.00 shortname: 2.07.03_1.00_diacetonediperoxide--phosphorine geometry: NCIA_D442x10:2.07.03_100 reference_value: -4.342 group: PS tags: "O-P,O1-P0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.03 diacetonediperoxide--phosphorine 1.05 curve: 2.07.03 curve_name: diacetonediperoxide--phosphorine curve_x: 1.05 shortname: 2.07.03_1.05_diacetonediperoxide--phosphorine geometry: NCIA_D442x10:2.07.03_105 reference_value: -4.192 group: PS tags: "O-P,O1-P0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.03 diacetonediperoxide--phosphorine 1.10 curve: 2.07.03 curve_name: diacetonediperoxide--phosphorine curve_x: 1.10 shortname: 2.07.03_1.10_diacetonediperoxide--phosphorine geometry: NCIA_D442x10:2.07.03_110 reference_value: -3.900 group: PS tags: "O-P,O1-P0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.03 diacetonediperoxide--phosphorine 1.25 curve: 2.07.03 curve_name: diacetonediperoxide--phosphorine curve_x: 1.25 shortname: 2.07.03_1.25_diacetonediperoxide--phosphorine geometry: NCIA_D442x10:2.07.03_125 reference_value: -2.820 group: PS tags: "O-P,O1-P0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.03 diacetonediperoxide--phosphorine 1.50 curve: 2.07.03 curve_name: diacetonediperoxide--phosphorine curve_x: 1.50 shortname: 2.07.03_1.50_diacetonediperoxide--phosphorine geometry: NCIA_D442x10:2.07.03_150 reference_value: -1.474 group: PS tags: "O-P,O1-P0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.03 diacetonediperoxide--phosphorine 2.00 curve: 2.07.03 curve_name: diacetonediperoxide--phosphorine curve_x: 2.00 shortname: 2.07.03_2.00_diacetonediperoxide--phosphorine geometry: NCIA_D442x10:2.07.03_200 reference_value: -0.442 group: PS tags: "O-P,O1-P0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.04 carbon_dioxide--phosphorine 0.80 curve: 2.07.04 curve_name: carbon_dioxide--phosphorine curve_x: 0.80 shortname: 2.07.04_0.80_carbon_dioxide--phosphorine geometry: NCIA_D442x10:2.07.04_080 reference_value: 3.365 group: PS tags: "O-P,O2-P0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.04 carbon_dioxide--phosphorine 0.85 curve: 2.07.04 curve_name: carbon_dioxide--phosphorine curve_x: 0.85 shortname: 2.07.04_0.85_carbon_dioxide--phosphorine geometry: NCIA_D442x10:2.07.04_085 reference_value: -0.022 group: PS tags: "O-P,O2-P0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.04 carbon_dioxide--phosphorine 0.90 curve: 2.07.04 curve_name: carbon_dioxide--phosphorine curve_x: 0.90 shortname: 2.07.04_0.90_carbon_dioxide--phosphorine geometry: NCIA_D442x10:2.07.04_090 reference_value: -1.693 group: PS tags: "O-P,O2-P0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.04 carbon_dioxide--phosphorine 0.95 curve: 2.07.04 curve_name: carbon_dioxide--phosphorine curve_x: 0.95 shortname: 2.07.04_0.95_carbon_dioxide--phosphorine geometry: NCIA_D442x10:2.07.04_095 reference_value: -2.376 group: PS tags: "O-P,O2-P0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.04 carbon_dioxide--phosphorine 1.00 curve: 2.07.04 curve_name: carbon_dioxide--phosphorine curve_x: 1.00 shortname: 2.07.04_1.00_carbon_dioxide--phosphorine geometry: NCIA_D442x10:2.07.04_100 reference_value: -2.517 group: PS tags: "O-P,O2-P0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.04 carbon_dioxide--phosphorine 1.05 curve: 2.07.04 curve_name: carbon_dioxide--phosphorine curve_x: 1.05 shortname: 2.07.04_1.05_carbon_dioxide--phosphorine geometry: NCIA_D442x10:2.07.04_105 reference_value: -2.385 group: PS tags: "O-P,O2-P0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.04 carbon_dioxide--phosphorine 1.10 curve: 2.07.04 curve_name: carbon_dioxide--phosphorine curve_x: 1.10 shortname: 2.07.04_1.10_carbon_dioxide--phosphorine geometry: NCIA_D442x10:2.07.04_110 reference_value: -2.132 group: PS tags: "O-P,O2-P0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.04 carbon_dioxide--phosphorine 1.25 curve: 2.07.04 curve_name: carbon_dioxide--phosphorine curve_x: 1.25 shortname: 2.07.04_1.25_carbon_dioxide--phosphorine geometry: NCIA_D442x10:2.07.04_125 reference_value: -1.308 group: PS tags: "O-P,O2-P0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.04 carbon_dioxide--phosphorine 1.50 curve: 2.07.04 curve_name: carbon_dioxide--phosphorine curve_x: 1.50 shortname: 2.07.04_1.50_carbon_dioxide--phosphorine geometry: NCIA_D442x10:2.07.04_150 reference_value: -0.516 group: PS tags: "O-P,O2-P0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.04 carbon_dioxide--phosphorine 2.00 curve: 2.07.04 curve_name: carbon_dioxide--phosphorine curve_x: 2.00 shortname: 2.07.04_2.00_carbon_dioxide--phosphorine geometry: NCIA_D442x10:2.07.04_200 reference_value: -0.101 group: PS tags: "O-P,O2-P0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.07 carbon_dioxide--diphosphine 0.80 curve: 2.07.07 curve_name: carbon_dioxide--diphosphine curve_x: 0.80 shortname: 2.07.07_0.80_carbon_dioxide--diphosphine geometry: NCIA_D442x10:2.07.07_080 reference_value: 1.724 group: PS tags: "O-P,O2-P1,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.07 carbon_dioxide--diphosphine 0.85 curve: 2.07.07 curve_name: carbon_dioxide--diphosphine curve_x: 0.85 shortname: 2.07.07_0.85_carbon_dioxide--diphosphine geometry: NCIA_D442x10:2.07.07_085 reference_value: -0.428 group: PS tags: "O-P,O2-P1,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.07 carbon_dioxide--diphosphine 0.90 curve: 2.07.07 curve_name: carbon_dioxide--diphosphine curve_x: 0.90 shortname: 2.07.07_0.90_carbon_dioxide--diphosphine geometry: NCIA_D442x10:2.07.07_090 reference_value: -1.541 group: PS tags: "O-P,O2-P1,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.07 carbon_dioxide--diphosphine 0.95 curve: 2.07.07 curve_name: carbon_dioxide--diphosphine curve_x: 0.95 shortname: 2.07.07_0.95_carbon_dioxide--diphosphine geometry: NCIA_D442x10:2.07.07_095 reference_value: -2.020 group: PS tags: "O-P,O2-P1,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.07 carbon_dioxide--diphosphine 1.00 curve: 2.07.07 curve_name: carbon_dioxide--diphosphine curve_x: 1.00 shortname: 2.07.07_1.00_carbon_dioxide--diphosphine geometry: NCIA_D442x10:2.07.07_100 reference_value: -2.128 group: PS tags: "O-P,O2-P1,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.07 carbon_dioxide--diphosphine 1.05 curve: 2.07.07 curve_name: carbon_dioxide--diphosphine curve_x: 1.05 shortname: 2.07.07_1.05_carbon_dioxide--diphosphine geometry: NCIA_D442x10:2.07.07_105 reference_value: -2.037 group: PS tags: "O-P,O2-P1,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.07 carbon_dioxide--diphosphine 1.10 curve: 2.07.07 curve_name: carbon_dioxide--diphosphine curve_x: 1.10 shortname: 2.07.07_1.10_carbon_dioxide--diphosphine geometry: NCIA_D442x10:2.07.07_110 reference_value: -1.848 group: PS tags: "O-P,O2-P1,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.07 carbon_dioxide--diphosphine 1.25 curve: 2.07.07 curve_name: carbon_dioxide--diphosphine curve_x: 1.25 shortname: 2.07.07_1.25_carbon_dioxide--diphosphine geometry: NCIA_D442x10:2.07.07_125 reference_value: -1.191 group: PS tags: "O-P,O2-P1,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.07 carbon_dioxide--diphosphine 1.50 curve: 2.07.07 curve_name: carbon_dioxide--diphosphine curve_x: 1.50 shortname: 2.07.07_1.50_carbon_dioxide--diphosphine geometry: NCIA_D442x10:2.07.07_150 reference_value: -0.504 group: PS tags: "O-P,O2-P1,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.07 carbon_dioxide--diphosphine 2.00 curve: 2.07.07 curve_name: carbon_dioxide--diphosphine curve_x: 2.00 shortname: 2.07.07_2.00_carbon_dioxide--diphosphine geometry: NCIA_D442x10:2.07.07_200 reference_value: -0.110 group: PS tags: "O-P,O2-P1,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.09 dimethylperoxide--phosphorus4 0.80 curve: 2.07.09 curve_name: dimethylperoxide--phosphorus4 curve_x: 0.80 shortname: 2.07.09_0.80_dimethylperoxide--phosphorus4 geometry: NCIA_D442x10:2.07.09_080 reference_value: 3.249 group: PS tags: "O-P,O1-P1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.09 dimethylperoxide--phosphorus4 0.85 curve: 2.07.09 curve_name: dimethylperoxide--phosphorus4 curve_x: 0.85 shortname: 2.07.09_0.85_dimethylperoxide--phosphorus4 geometry: NCIA_D442x10:2.07.09_085 reference_value: -0.457 group: PS tags: "O-P,O1-P1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.09 dimethylperoxide--phosphorus4 0.90 curve: 2.07.09 curve_name: dimethylperoxide--phosphorus4 curve_x: 0.90 shortname: 2.07.09_0.90_dimethylperoxide--phosphorus4 geometry: NCIA_D442x10:2.07.09_090 reference_value: -2.392 group: PS tags: "O-P,O1-P1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.09 dimethylperoxide--phosphorus4 0.95 curve: 2.07.09 curve_name: dimethylperoxide--phosphorus4 curve_x: 0.95 shortname: 2.07.09_0.95_dimethylperoxide--phosphorus4 geometry: NCIA_D442x10:2.07.09_095 reference_value: -3.247 group: PS tags: "O-P,O1-P1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.09 dimethylperoxide--phosphorus4 1.00 curve: 2.07.09 curve_name: dimethylperoxide--phosphorus4 curve_x: 1.00 shortname: 2.07.09_1.00_dimethylperoxide--phosphorus4 geometry: NCIA_D442x10:2.07.09_100 reference_value: -3.470 group: PS tags: "O-P,O1-P1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.09 dimethylperoxide--phosphorus4 1.05 curve: 2.07.09 curve_name: dimethylperoxide--phosphorus4 curve_x: 1.05 shortname: 2.07.09_1.05_dimethylperoxide--phosphorus4 geometry: NCIA_D442x10:2.07.09_105 reference_value: -3.349 group: PS tags: "O-P,O1-P1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.09 dimethylperoxide--phosphorus4 1.10 curve: 2.07.09 curve_name: dimethylperoxide--phosphorus4 curve_x: 1.10 shortname: 2.07.09_1.10_dimethylperoxide--phosphorus4 geometry: NCIA_D442x10:2.07.09_110 reference_value: -3.058 group: PS tags: "O-P,O1-P1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.09 dimethylperoxide--phosphorus4 1.25 curve: 2.07.09 curve_name: dimethylperoxide--phosphorus4 curve_x: 1.25 shortname: 2.07.09_1.25_dimethylperoxide--phosphorus4 geometry: NCIA_D442x10:2.07.09_125 reference_value: -1.992 group: PS tags: "O-P,O1-P1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.09 dimethylperoxide--phosphorus4 1.50 curve: 2.07.09 curve_name: dimethylperoxide--phosphorus4 curve_x: 1.50 shortname: 2.07.09_1.50_dimethylperoxide--phosphorus4 geometry: NCIA_D442x10:2.07.09_150 reference_value: -0.844 group: PS tags: "O-P,O1-P1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.09 dimethylperoxide--phosphorus4 2.00 curve: 2.07.09 curve_name: dimethylperoxide--phosphorus4 curve_x: 2.00 shortname: 2.07.09_2.00_dimethylperoxide--phosphorus4 geometry: NCIA_D442x10:2.07.09_200 reference_value: -0.179 group: PS tags: "O-P,O1-P1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.10 dimethylperoxide--diphosphene 0.80 curve: 2.07.10 curve_name: dimethylperoxide--diphosphene curve_x: 0.80 shortname: 2.07.10_0.80_dimethylperoxide--diphosphene geometry: NCIA_D442x10:2.07.10_080 reference_value: -0.020 group: PS tags: "O-P,O1-P2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.10 dimethylperoxide--diphosphene 0.85 curve: 2.07.10 curve_name: dimethylperoxide--diphosphene curve_x: 0.85 shortname: 2.07.10_0.85_dimethylperoxide--diphosphene geometry: NCIA_D442x10:2.07.10_085 reference_value: -1.543 group: PS tags: "O-P,O1-P2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.10 dimethylperoxide--diphosphene 0.90 curve: 2.07.10 curve_name: dimethylperoxide--diphosphene curve_x: 0.90 shortname: 2.07.10_0.90_dimethylperoxide--diphosphene geometry: NCIA_D442x10:2.07.10_090 reference_value: -2.365 group: PS tags: "O-P,O1-P2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.10 dimethylperoxide--diphosphene 0.95 curve: 2.07.10 curve_name: dimethylperoxide--diphosphene curve_x: 0.95 shortname: 2.07.10_0.95_dimethylperoxide--diphosphene geometry: NCIA_D442x10:2.07.10_095 reference_value: -2.730 group: PS tags: "O-P,O1-P2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.10 dimethylperoxide--diphosphene 1.00 curve: 2.07.10 curve_name: dimethylperoxide--diphosphene curve_x: 1.00 shortname: 2.07.10_1.00_dimethylperoxide--diphosphene geometry: NCIA_D442x10:2.07.10_100 reference_value: -2.810 group: PS tags: "O-P,O1-P2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.10 dimethylperoxide--diphosphene 1.05 curve: 2.07.10 curve_name: dimethylperoxide--diphosphene curve_x: 1.05 shortname: 2.07.10_1.05_dimethylperoxide--diphosphene geometry: NCIA_D442x10:2.07.10_105 reference_value: -2.718 group: PS tags: "O-P,O1-P2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.10 dimethylperoxide--diphosphene 1.10 curve: 2.07.10 curve_name: dimethylperoxide--diphosphene curve_x: 1.10 shortname: 2.07.10_1.10_dimethylperoxide--diphosphene geometry: NCIA_D442x10:2.07.10_110 reference_value: -2.532 group: PS tags: "O-P,O1-P2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.10 dimethylperoxide--diphosphene 1.25 curve: 2.07.10 curve_name: dimethylperoxide--diphosphene curve_x: 1.25 shortname: 2.07.10_1.25_dimethylperoxide--diphosphene geometry: NCIA_D442x10:2.07.10_125 reference_value: -1.819 group: PS tags: "O-P,O1-P2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.10 dimethylperoxide--diphosphene 1.50 curve: 2.07.10 curve_name: dimethylperoxide--diphosphene curve_x: 1.50 shortname: 2.07.10_1.50_dimethylperoxide--diphosphene geometry: NCIA_D442x10:2.07.10_150 reference_value: -0.909 group: PS tags: "O-P,O1-P2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.10 dimethylperoxide--diphosphene 2.00 curve: 2.07.10 curve_name: dimethylperoxide--diphosphene curve_x: 2.00 shortname: 2.07.10_2.00_dimethylperoxide--diphosphene geometry: NCIA_D442x10:2.07.10_200 reference_value: -0.237 group: PS tags: "O-P,O1-P2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.03 trioxane--thiophene 0.80 curve: 2.08.03 curve_name: trioxane--thiophene curve_x: 0.80 shortname: 2.08.03_0.80_trioxane--thiophene geometry: NCIA_D442x10:2.08.03_080 reference_value: -0.600 group: PS tags: "O-S,O1-S0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.03 trioxane--thiophene 0.85 curve: 2.08.03 curve_name: trioxane--thiophene curve_x: 0.85 shortname: 2.08.03_0.85_trioxane--thiophene geometry: NCIA_D442x10:2.08.03_085 reference_value: -2.199 group: PS tags: "O-S,O1-S0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.03 trioxane--thiophene 0.90 curve: 2.08.03 curve_name: trioxane--thiophene curve_x: 0.90 shortname: 2.08.03_0.90_trioxane--thiophene geometry: NCIA_D442x10:2.08.03_090 reference_value: -3.006 group: PS tags: "O-S,O1-S0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.03 trioxane--thiophene 0.95 curve: 2.08.03 curve_name: trioxane--thiophene curve_x: 0.95 shortname: 2.08.03_0.95_trioxane--thiophene geometry: NCIA_D442x10:2.08.03_095 reference_value: -3.317 group: PS tags: "O-S,O1-S0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.03 trioxane--thiophene 1.00 curve: 2.08.03 curve_name: trioxane--thiophene curve_x: 1.00 shortname: 2.08.03_1.00_trioxane--thiophene geometry: NCIA_D442x10:2.08.03_100 reference_value: -3.330 group: PS tags: "O-S,O1-S0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.03 trioxane--thiophene 1.05 curve: 2.08.03 curve_name: trioxane--thiophene curve_x: 1.05 shortname: 2.08.03_1.05_trioxane--thiophene geometry: NCIA_D442x10:2.08.03_105 reference_value: -3.172 group: PS tags: "O-S,O1-S0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.03 trioxane--thiophene 1.10 curve: 2.08.03 curve_name: trioxane--thiophene curve_x: 1.10 shortname: 2.08.03_1.10_trioxane--thiophene geometry: NCIA_D442x10:2.08.03_110 reference_value: -2.926 group: PS tags: "O-S,O1-S0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.03 trioxane--thiophene 1.25 curve: 2.08.03 curve_name: trioxane--thiophene curve_x: 1.25 shortname: 2.08.03_1.25_trioxane--thiophene geometry: NCIA_D442x10:2.08.03_125 reference_value: -2.084 group: PS tags: "O-S,O1-S0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.03 trioxane--thiophene 1.50 curve: 2.08.03 curve_name: trioxane--thiophene curve_x: 1.50 shortname: 2.08.03_1.50_trioxane--thiophene geometry: NCIA_D442x10:2.08.03_150 reference_value: -1.070 group: PS tags: "O-S,O1-S0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.03 trioxane--thiophene 2.00 curve: 2.08.03 curve_name: trioxane--thiophene curve_x: 2.00 shortname: 2.08.03_2.00_trioxane--thiophene geometry: NCIA_D442x10:2.08.03_200 reference_value: -0.314 group: PS tags: "O-S,O1-S0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.06 carbon_dioxide--thiophene 0.80 curve: 2.08.06 curve_name: carbon_dioxide--thiophene curve_x: 0.80 shortname: 2.08.06_0.80_carbon_dioxide--thiophene geometry: NCIA_D442x10:2.08.06_080 reference_value: 2.701 group: PS tags: "O-S,O2-S0,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.06 carbon_dioxide--thiophene 0.85 curve: 2.08.06 curve_name: carbon_dioxide--thiophene curve_x: 0.85 shortname: 2.08.06_0.85_carbon_dioxide--thiophene geometry: NCIA_D442x10:2.08.06_085 reference_value: -0.398 group: PS tags: "O-S,O2-S0,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.06 carbon_dioxide--thiophene 0.90 curve: 2.08.06 curve_name: carbon_dioxide--thiophene curve_x: 0.90 shortname: 2.08.06_0.90_carbon_dioxide--thiophene geometry: NCIA_D442x10:2.08.06_090 reference_value: -1.916 group: PS tags: "O-S,O2-S0,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.06 carbon_dioxide--thiophene 0.95 curve: 2.08.06 curve_name: carbon_dioxide--thiophene curve_x: 0.95 shortname: 2.08.06_0.95_carbon_dioxide--thiophene geometry: NCIA_D442x10:2.08.06_095 reference_value: -2.521 group: PS tags: "O-S,O2-S0,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.06 carbon_dioxide--thiophene 1.00 curve: 2.08.06 curve_name: carbon_dioxide--thiophene curve_x: 1.00 shortname: 2.08.06_1.00_carbon_dioxide--thiophene geometry: NCIA_D442x10:2.08.06_100 reference_value: -2.625 group: PS tags: "O-S,O2-S0,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.06 carbon_dioxide--thiophene 1.05 curve: 2.08.06 curve_name: carbon_dioxide--thiophene curve_x: 1.05 shortname: 2.08.06_1.05_carbon_dioxide--thiophene geometry: NCIA_D442x10:2.08.06_105 reference_value: -2.475 group: PS tags: "O-S,O2-S0,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.06 carbon_dioxide--thiophene 1.10 curve: 2.08.06 curve_name: carbon_dioxide--thiophene curve_x: 1.10 shortname: 2.08.06_1.10_carbon_dioxide--thiophene geometry: NCIA_D442x10:2.08.06_110 reference_value: -2.214 group: PS tags: "O-S,O2-S0,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.06 carbon_dioxide--thiophene 1.25 curve: 2.08.06 curve_name: carbon_dioxide--thiophene curve_x: 1.25 shortname: 2.08.06_1.25_carbon_dioxide--thiophene geometry: NCIA_D442x10:2.08.06_125 reference_value: -1.381 group: PS tags: "O-S,O2-S0,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.06 carbon_dioxide--thiophene 1.50 curve: 2.08.06 curve_name: carbon_dioxide--thiophene curve_x: 1.50 shortname: 2.08.06_1.50_carbon_dioxide--thiophene geometry: NCIA_D442x10:2.08.06_150 reference_value: -0.569 group: PS tags: "O-S,O2-S0,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.06 carbon_dioxide--thiophene 2.00 curve: 2.08.06 curve_name: carbon_dioxide--thiophene curve_x: 2.00 shortname: 2.08.06_2.00_carbon_dioxide--thiophene geometry: NCIA_D442x10:2.08.06_200 reference_value: -0.123 group: PS tags: "O-S,O2-S0,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.07 dimethylether--dimethyldisulfide 0.80 curve: 2.08.07 curve_name: dimethylether--dimethyldisulfide curve_x: 0.80 shortname: 2.08.07_0.80_dimethylether--dimethyldisulfide geometry: NCIA_D442x10:2.08.07_080 reference_value: -0.833 group: PS tags: "O-S,O1-S1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.07 dimethylether--dimethyldisulfide 0.85 curve: 2.08.07 curve_name: dimethylether--dimethyldisulfide curve_x: 0.85 shortname: 2.08.07_0.85_dimethylether--dimethyldisulfide geometry: NCIA_D442x10:2.08.07_085 reference_value: -2.356 group: PS tags: "O-S,O1-S1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.07 dimethylether--dimethyldisulfide 0.90 curve: 2.08.07 curve_name: dimethylether--dimethyldisulfide curve_x: 0.90 shortname: 2.08.07_0.90_dimethylether--dimethyldisulfide geometry: NCIA_D442x10:2.08.07_090 reference_value: -3.221 group: PS tags: "O-S,O1-S1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.07 dimethylether--dimethyldisulfide 0.95 curve: 2.08.07 curve_name: dimethylether--dimethyldisulfide curve_x: 0.95 shortname: 2.08.07_0.95_dimethylether--dimethyldisulfide geometry: NCIA_D442x10:2.08.07_095 reference_value: -3.634 group: PS tags: "O-S,O1-S1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.07 dimethylether--dimethyldisulfide 1.00 curve: 2.08.07 curve_name: dimethylether--dimethyldisulfide curve_x: 1.00 shortname: 2.08.07_1.00_dimethylether--dimethyldisulfide geometry: NCIA_D442x10:2.08.07_100 reference_value: -3.748 group: PS tags: "O-S,O1-S1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.07 dimethylether--dimethyldisulfide 1.05 curve: 2.08.07 curve_name: dimethylether--dimethyldisulfide curve_x: 1.05 shortname: 2.08.07_1.05_dimethylether--dimethyldisulfide geometry: NCIA_D442x10:2.08.07_105 reference_value: -3.671 group: PS tags: "O-S,O1-S1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.07 dimethylether--dimethyldisulfide 1.10 curve: 2.08.07 curve_name: dimethylether--dimethyldisulfide curve_x: 1.10 shortname: 2.08.07_1.10_dimethylether--dimethyldisulfide geometry: NCIA_D442x10:2.08.07_110 reference_value: -3.479 group: PS tags: "O-S,O1-S1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.07 dimethylether--dimethyldisulfide 1.25 curve: 2.08.07 curve_name: dimethylether--dimethyldisulfide curve_x: 1.25 shortname: 2.08.07_1.25_dimethylether--dimethyldisulfide geometry: NCIA_D442x10:2.08.07_125 reference_value: -2.661 group: PS tags: "O-S,O1-S1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.07 dimethylether--dimethyldisulfide 1.50 curve: 2.08.07 curve_name: dimethylether--dimethyldisulfide curve_x: 1.50 shortname: 2.08.07_1.50_dimethylether--dimethyldisulfide geometry: NCIA_D442x10:2.08.07_150 reference_value: -1.491 group: PS tags: "O-S,O1-S1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.07 dimethylether--dimethyldisulfide 2.00 curve: 2.08.07 curve_name: dimethylether--dimethyldisulfide curve_x: 2.00 shortname: 2.08.07_2.00_dimethylether--dimethyldisulfide geometry: NCIA_D442x10:2.08.07_200 reference_value: -0.488 group: PS tags: "O-S,O1-S1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.10 formaldehyde--sulfur 0.80 curve: 2.08.10 curve_name: formaldehyde--sulfur curve_x: 0.80 shortname: 2.08.10_0.80_formaldehyde--sulfur geometry: NCIA_D442x10:2.08.10_080 reference_value: 1.496 group: PS tags: "O-S,O2-S1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.10 formaldehyde--sulfur 0.85 curve: 2.08.10 curve_name: formaldehyde--sulfur curve_x: 0.85 shortname: 2.08.10_0.85_formaldehyde--sulfur geometry: NCIA_D442x10:2.08.10_085 reference_value: -0.728 group: PS tags: "O-S,O2-S1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.10 formaldehyde--sulfur 0.90 curve: 2.08.10 curve_name: formaldehyde--sulfur curve_x: 0.90 shortname: 2.08.10_0.90_formaldehyde--sulfur geometry: NCIA_D442x10:2.08.10_090 reference_value: -1.976 group: PS tags: "O-S,O2-S1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.10 formaldehyde--sulfur 0.95 curve: 2.08.10 curve_name: formaldehyde--sulfur curve_x: 0.95 shortname: 2.08.10_0.95_formaldehyde--sulfur geometry: NCIA_D442x10:2.08.10_095 reference_value: -2.589 group: PS tags: "O-S,O2-S1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.10 formaldehyde--sulfur 1.00 curve: 2.08.10 curve_name: formaldehyde--sulfur curve_x: 1.00 shortname: 2.08.10_1.00_formaldehyde--sulfur geometry: NCIA_D442x10:2.08.10_100 reference_value: -2.802 group: PS tags: "O-S,O2-S1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.10 formaldehyde--sulfur 1.05 curve: 2.08.10 curve_name: formaldehyde--sulfur curve_x: 1.05 shortname: 2.08.10_1.05_formaldehyde--sulfur geometry: NCIA_D442x10:2.08.10_105 reference_value: -2.773 group: PS tags: "O-S,O2-S1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.10 formaldehyde--sulfur 1.10 curve: 2.08.10 curve_name: formaldehyde--sulfur curve_x: 1.10 shortname: 2.08.10_1.10_formaldehyde--sulfur geometry: NCIA_D442x10:2.08.10_110 reference_value: -2.610 group: PS tags: "O-S,O2-S1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.10 formaldehyde--sulfur 1.25 curve: 2.08.10 curve_name: formaldehyde--sulfur curve_x: 1.25 shortname: 2.08.10_1.25_formaldehyde--sulfur geometry: NCIA_D442x10:2.08.10_125 reference_value: -1.863 group: PS tags: "O-S,O2-S1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.10 formaldehyde--sulfur 1.50 curve: 2.08.10 curve_name: formaldehyde--sulfur curve_x: 1.50 shortname: 2.08.10_1.50_formaldehyde--sulfur geometry: NCIA_D442x10:2.08.10_150 reference_value: -0.892 group: PS tags: "O-S,O2-S1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.10 formaldehyde--sulfur 2.00 curve: 2.08.10 curve_name: formaldehyde--sulfur curve_x: 2.00 shortname: 2.08.10_2.00_formaldehyde--sulfur geometry: NCIA_D442x10:2.08.10_200 reference_value: -0.224 group: PS tags: "O-S,O2-S1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.11 carbon_dioxide--carbondisulfide 0.80 curve: 2.08.11 curve_name: carbon_dioxide--carbondisulfide curve_x: 0.80 shortname: 2.08.11_0.80_carbon_dioxide--carbondisulfide geometry: NCIA_D442x10:2.08.11_080 reference_value: 2.639 group: PS tags: "O-S,O2-S2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.11 carbon_dioxide--carbondisulfide 0.85 curve: 2.08.11 curve_name: carbon_dioxide--carbondisulfide curve_x: 0.85 shortname: 2.08.11_0.85_carbon_dioxide--carbondisulfide geometry: NCIA_D442x10:2.08.11_085 reference_value: 0.140 group: PS tags: "O-S,O2-S2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.11 carbon_dioxide--carbondisulfide 0.90 curve: 2.08.11 curve_name: carbon_dioxide--carbondisulfide curve_x: 0.90 shortname: 2.08.11_0.90_carbon_dioxide--carbondisulfide geometry: NCIA_D442x10:2.08.11_090 reference_value: -1.036 group: PS tags: "O-S,O2-S2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.11 carbon_dioxide--carbondisulfide 0.95 curve: 2.08.11 curve_name: carbon_dioxide--carbondisulfide curve_x: 0.95 shortname: 2.08.11_0.95_carbon_dioxide--carbondisulfide geometry: NCIA_D442x10:2.08.11_095 reference_value: -1.486 group: PS tags: "O-S,O2-S2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.11 carbon_dioxide--carbondisulfide 1.00 curve: 2.08.11 curve_name: carbon_dioxide--carbondisulfide curve_x: 1.00 shortname: 2.08.11_1.00_carbon_dioxide--carbondisulfide geometry: NCIA_D442x10:2.08.11_100 reference_value: -1.556 group: PS tags: "O-S,O2-S2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.11 carbon_dioxide--carbondisulfide 1.05 curve: 2.08.11 curve_name: carbon_dioxide--carbondisulfide curve_x: 1.05 shortname: 2.08.11_1.05_carbon_dioxide--carbondisulfide geometry: NCIA_D442x10:2.08.11_105 reference_value: -1.447 group: PS tags: "O-S,O2-S2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.11 carbon_dioxide--carbondisulfide 1.10 curve: 2.08.11 curve_name: carbon_dioxide--carbondisulfide curve_x: 1.10 shortname: 2.08.11_1.10_carbon_dioxide--carbondisulfide geometry: NCIA_D442x10:2.08.11_110 reference_value: -1.267 group: PS tags: "O-S,O2-S2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.11 carbon_dioxide--carbondisulfide 1.25 curve: 2.08.11 curve_name: carbon_dioxide--carbondisulfide curve_x: 1.25 shortname: 2.08.11_1.25_carbon_dioxide--carbondisulfide geometry: NCIA_D442x10:2.08.11_125 reference_value: -0.727 group: PS tags: "O-S,O2-S2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.11 carbon_dioxide--carbondisulfide 1.50 curve: 2.08.11 curve_name: carbon_dioxide--carbondisulfide curve_x: 1.50 shortname: 2.08.11_1.50_carbon_dioxide--carbondisulfide geometry: NCIA_D442x10:2.08.11_150 reference_value: -0.262 group: PS tags: "O-S,O2-S2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.11 carbon_dioxide--carbondisulfide 2.00 curve: 2.08.11 curve_name: carbon_dioxide--carbondisulfide curve_x: 2.00 shortname: 2.08.11_2.00_carbon_dioxide--carbondisulfide geometry: NCIA_D442x10:2.08.11_200 reference_value: -0.046 group: PS tags: "O-S,O2-S2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.14 dimethylperoxide--trithiane 0.80 curve: 2.08.14 curve_name: dimethylperoxide--trithiane curve_x: 0.80 shortname: 2.08.14_0.80_dimethylperoxide--trithiane geometry: NCIA_D442x10:2.08.14_080 reference_value: 0.538 group: PS tags: "O-S,O1-S2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.14 dimethylperoxide--trithiane 0.85 curve: 2.08.14 curve_name: dimethylperoxide--trithiane curve_x: 0.85 shortname: 2.08.14_0.85_dimethylperoxide--trithiane geometry: NCIA_D442x10:2.08.14_085 reference_value: -1.339 group: PS tags: "O-S,O1-S2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.14 dimethylperoxide--trithiane 0.90 curve: 2.08.14 curve_name: dimethylperoxide--trithiane curve_x: 0.90 shortname: 2.08.14_0.90_dimethylperoxide--trithiane geometry: NCIA_D442x10:2.08.14_090 reference_value: -2.386 group: PS tags: "O-S,O1-S2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.14 dimethylperoxide--trithiane 0.95 curve: 2.08.14 curve_name: dimethylperoxide--trithiane curve_x: 0.95 shortname: 2.08.14_0.95_dimethylperoxide--trithiane geometry: NCIA_D442x10:2.08.14_095 reference_value: -2.900 group: PS tags: "O-S,O1-S2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.14 dimethylperoxide--trithiane 1.00 curve: 2.08.14 curve_name: dimethylperoxide--trithiane curve_x: 1.00 shortname: 2.08.14_1.00_dimethylperoxide--trithiane geometry: NCIA_D442x10:2.08.14_100 reference_value: -3.076 group: PS tags: "O-S,O1-S2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.14 dimethylperoxide--trithiane 1.05 curve: 2.08.14 curve_name: dimethylperoxide--trithiane curve_x: 1.05 shortname: 2.08.14_1.05_dimethylperoxide--trithiane geometry: NCIA_D442x10:2.08.14_105 reference_value: -3.047 group: PS tags: "O-S,O1-S2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.14 dimethylperoxide--trithiane 1.10 curve: 2.08.14 curve_name: dimethylperoxide--trithiane curve_x: 1.10 shortname: 2.08.14_1.10_dimethylperoxide--trithiane geometry: NCIA_D442x10:2.08.14_110 reference_value: -2.901 group: PS tags: "O-S,O1-S2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.14 dimethylperoxide--trithiane 1.25 curve: 2.08.14 curve_name: dimethylperoxide--trithiane curve_x: 1.25 shortname: 2.08.14_1.25_dimethylperoxide--trithiane geometry: NCIA_D442x10:2.08.14_125 reference_value: -2.222 group: PS tags: "O-S,O1-S2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.14 dimethylperoxide--trithiane 1.50 curve: 2.08.14 curve_name: dimethylperoxide--trithiane curve_x: 1.50 shortname: 2.08.14_1.50_dimethylperoxide--trithiane geometry: NCIA_D442x10:2.08.14_150 reference_value: -1.255 group: PS tags: "O-S,O1-S2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.14 dimethylperoxide--trithiane 2.00 curve: 2.08.14 curve_name: dimethylperoxide--trithiane curve_x: 2.00 shortname: 2.08.14_2.00_dimethylperoxide--trithiane geometry: NCIA_D442x10:2.08.14_200 reference_value: -0.446 group: PS tags: "O-S,O1-S2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.04 arachnopentaborane--phosphorus4 0.80 curve: 2.09.04 curve_name: arachnopentaborane--phosphorus4 curve_x: 0.80 shortname: 2.09.04_0.80_arachnopentaborane--phosphorus4 geometry: NCIA_D442x10:2.09.04_080 reference_value: 4.308 group: PS tags: "B-P,B-P1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.04 arachnopentaborane--phosphorus4 0.85 curve: 2.09.04 curve_name: arachnopentaborane--phosphorus4 curve_x: 0.85 shortname: 2.09.04_0.85_arachnopentaborane--phosphorus4 geometry: NCIA_D442x10:2.09.04_085 reference_value: 0.243 group: PS tags: "B-P,B-P1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.04 arachnopentaborane--phosphorus4 0.90 curve: 2.09.04 curve_name: arachnopentaborane--phosphorus4 curve_x: 0.90 shortname: 2.09.04_0.90_arachnopentaborane--phosphorus4 geometry: NCIA_D442x10:2.09.04_090 reference_value: -1.982 group: PS tags: "B-P,B-P1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.04 arachnopentaborane--phosphorus4 0.95 curve: 2.09.04 curve_name: arachnopentaborane--phosphorus4 curve_x: 0.95 shortname: 2.09.04_0.95_arachnopentaborane--phosphorus4 geometry: NCIA_D442x10:2.09.04_095 reference_value: -3.049 group: PS tags: "B-P,B-P1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.04 arachnopentaborane--phosphorus4 1.00 curve: 2.09.04 curve_name: arachnopentaborane--phosphorus4 curve_x: 1.00 shortname: 2.09.04_1.00_arachnopentaborane--phosphorus4 geometry: NCIA_D442x10:2.09.04_100 reference_value: -3.416 group: PS tags: "B-P,B-P1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.04 arachnopentaborane--phosphorus4 1.05 curve: 2.09.04 curve_name: arachnopentaborane--phosphorus4 curve_x: 1.05 shortname: 2.09.04_1.05_arachnopentaborane--phosphorus4 geometry: NCIA_D442x10:2.09.04_105 reference_value: -3.383 group: PS tags: "B-P,B-P1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.04 arachnopentaborane--phosphorus4 1.10 curve: 2.09.04 curve_name: arachnopentaborane--phosphorus4 curve_x: 1.10 shortname: 2.09.04_1.10_arachnopentaborane--phosphorus4 geometry: NCIA_D442x10:2.09.04_110 reference_value: -3.141 group: PS tags: "B-P,B-P1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.04 arachnopentaborane--phosphorus4 1.25 curve: 2.09.04 curve_name: arachnopentaborane--phosphorus4 curve_x: 1.25 shortname: 2.09.04_1.25_arachnopentaborane--phosphorus4 geometry: NCIA_D442x10:2.09.04_125 reference_value: -2.102 group: PS tags: "B-P,B-P1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.04 arachnopentaborane--phosphorus4 1.50 curve: 2.09.04 curve_name: arachnopentaborane--phosphorus4 curve_x: 1.50 shortname: 2.09.04_1.50_arachnopentaborane--phosphorus4 geometry: NCIA_D442x10:2.09.04_150 reference_value: -0.906 group: PS tags: "B-P,B-P1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.04 arachnopentaborane--phosphorus4 2.00 curve: 2.09.04 curve_name: arachnopentaborane--phosphorus4 curve_x: 2.00 shortname: 2.09.04_2.00_arachnopentaborane--phosphorus4 geometry: NCIA_D442x10:2.09.04_200 reference_value: -0.195 group: PS tags: "B-P,B-P1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.06 borazine--phosphorine 0.80 curve: 2.09.06 curve_name: borazine--phosphorine curve_x: 0.80 shortname: 2.09.06_0.80_borazine--phosphorine geometry: NCIA_D442x10:2.09.06_080 reference_value: 4.404 group: PS tags: "B-P,B0-P0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.06 borazine--phosphorine 0.85 curve: 2.09.06 curve_name: borazine--phosphorine curve_x: 0.85 shortname: 2.09.06_0.85_borazine--phosphorine geometry: NCIA_D442x10:2.09.06_085 reference_value: -0.021 group: PS tags: "B-P,B0-P0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.06 borazine--phosphorine 0.90 curve: 2.09.06 curve_name: borazine--phosphorine curve_x: 0.90 shortname: 2.09.06_0.90_borazine--phosphorine geometry: NCIA_D442x10:2.09.06_090 reference_value: -2.359 group: PS tags: "B-P,B0-P0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.06 borazine--phosphorine 0.95 curve: 2.09.06 curve_name: borazine--phosphorine curve_x: 0.95 shortname: 2.09.06_0.95_borazine--phosphorine geometry: NCIA_D442x10:2.09.06_095 reference_value: -3.425 group: PS tags: "B-P,B0-P0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.06 borazine--phosphorine 1.00 curve: 2.09.06 curve_name: borazine--phosphorine curve_x: 1.00 shortname: 2.09.06_1.00_borazine--phosphorine geometry: NCIA_D442x10:2.09.06_100 reference_value: -3.743 group: PS tags: "B-P,B0-P0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.06 borazine--phosphorine 1.05 curve: 2.09.06 curve_name: borazine--phosphorine curve_x: 1.05 shortname: 2.09.06_1.05_borazine--phosphorine geometry: NCIA_D442x10:2.09.06_105 reference_value: -3.651 group: PS tags: "B-P,B0-P0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.06 borazine--phosphorine 1.10 curve: 2.09.06 curve_name: borazine--phosphorine curve_x: 1.10 shortname: 2.09.06_1.10_borazine--phosphorine geometry: NCIA_D442x10:2.09.06_110 reference_value: -3.352 group: PS tags: "B-P,B0-P0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.06 borazine--phosphorine 1.25 curve: 2.09.06 curve_name: borazine--phosphorine curve_x: 1.25 shortname: 2.09.06_1.25_borazine--phosphorine geometry: NCIA_D442x10:2.09.06_125 reference_value: -2.198 group: PS tags: "B-P,B0-P0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.06 borazine--phosphorine 1.50 curve: 2.09.06 curve_name: borazine--phosphorine curve_x: 1.50 shortname: 2.09.06_1.50_borazine--phosphorine geometry: NCIA_D442x10:2.09.06_150 reference_value: -0.939 group: PS tags: "B-P,B0-P0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.06 borazine--phosphorine 2.00 curve: 2.09.06 curve_name: borazine--phosphorine curve_x: 2.00 shortname: 2.09.06_2.00_borazine--phosphorine geometry: NCIA_D442x10:2.09.06_200 reference_value: -0.212 group: PS tags: "B-P,B0-P0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.09 nidopentaborane--phosphorine 0.80 curve: 2.09.09 curve_name: nidopentaborane--phosphorine curve_x: 0.80 shortname: 2.09.09_0.80_nidopentaborane--phosphorine geometry: NCIA_D442x10:2.09.09_080 reference_value: 0.974 group: PS tags: "B-P,B-P0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.09 nidopentaborane--phosphorine 0.85 curve: 2.09.09 curve_name: nidopentaborane--phosphorine curve_x: 0.85 shortname: 2.09.09_0.85_nidopentaborane--phosphorine geometry: NCIA_D442x10:2.09.09_085 reference_value: -1.381 group: PS tags: "B-P,B-P0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.09 nidopentaborane--phosphorine 0.90 curve: 2.09.09 curve_name: nidopentaborane--phosphorine curve_x: 0.90 shortname: 2.09.09_0.90_nidopentaborane--phosphorine geometry: NCIA_D442x10:2.09.09_090 reference_value: -2.642 group: PS tags: "B-P,B-P0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.09 nidopentaborane--phosphorine 0.95 curve: 2.09.09 curve_name: nidopentaborane--phosphorine curve_x: 0.95 shortname: 2.09.09_0.95_nidopentaborane--phosphorine geometry: NCIA_D442x10:2.09.09_095 reference_value: -3.213 group: PS tags: "B-P,B-P0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.09 nidopentaborane--phosphorine 1.00 curve: 2.09.09 curve_name: nidopentaborane--phosphorine curve_x: 1.00 shortname: 2.09.09_1.00_nidopentaborane--phosphorine geometry: NCIA_D442x10:2.09.09_100 reference_value: -3.362 group: PS tags: "B-P,B-P0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.09 nidopentaborane--phosphorine 1.05 curve: 2.09.09 curve_name: nidopentaborane--phosphorine curve_x: 1.05 shortname: 2.09.09_1.05_nidopentaborane--phosphorine geometry: NCIA_D442x10:2.09.09_105 reference_value: -3.268 group: PS tags: "B-P,B-P0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.09 nidopentaborane--phosphorine 1.10 curve: 2.09.09 curve_name: nidopentaborane--phosphorine curve_x: 1.10 shortname: 2.09.09_1.10_nidopentaborane--phosphorine geometry: NCIA_D442x10:2.09.09_110 reference_value: -3.044 group: PS tags: "B-P,B-P0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.09 nidopentaborane--phosphorine 1.25 curve: 2.09.09 curve_name: nidopentaborane--phosphorine curve_x: 1.25 shortname: 2.09.09_1.25_nidopentaborane--phosphorine geometry: NCIA_D442x10:2.09.09_125 reference_value: -2.169 group: PS tags: "B-P,B-P0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.09 nidopentaborane--phosphorine 1.50 curve: 2.09.09 curve_name: nidopentaborane--phosphorine curve_x: 1.50 shortname: 2.09.09_1.50_nidopentaborane--phosphorine geometry: NCIA_D442x10:2.09.09_150 reference_value: -1.093 group: PS tags: "B-P,B-P0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.09 nidopentaborane--phosphorine 2.00 curve: 2.09.09 curve_name: nidopentaborane--phosphorine curve_x: 2.00 shortname: 2.09.09_2.00_nidopentaborane--phosphorine geometry: NCIA_D442x10:2.09.09_200 reference_value: -0.327 group: PS tags: "B-P,B-P0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.10 borazine--phosphorus4 0.80 curve: 2.09.10 curve_name: borazine--phosphorus4 curve_x: 0.80 shortname: 2.09.10_0.80_borazine--phosphorus4 geometry: NCIA_D442x10:2.09.10_080 reference_value: 8.534 group: PS tags: "B-P,B0-P1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.10 borazine--phosphorus4 0.85 curve: 2.09.10 curve_name: borazine--phosphorus4 curve_x: 0.85 shortname: 2.09.10_0.85_borazine--phosphorus4 geometry: NCIA_D442x10:2.09.10_085 reference_value: 2.000 group: PS tags: "B-P,B0-P1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.10 borazine--phosphorus4 0.90 curve: 2.09.10 curve_name: borazine--phosphorus4 curve_x: 0.90 shortname: 2.09.10_0.90_borazine--phosphorus4 geometry: NCIA_D442x10:2.09.10_090 reference_value: -1.448 group: PS tags: "B-P,B0-P1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.10 borazine--phosphorus4 0.95 curve: 2.09.10 curve_name: borazine--phosphorus4 curve_x: 0.95 shortname: 2.09.10_0.95_borazine--phosphorus4 geometry: NCIA_D442x10:2.09.10_095 reference_value: -3.042 group: PS tags: "B-P,B0-P1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.10 borazine--phosphorus4 1.00 curve: 2.09.10 curve_name: borazine--phosphorus4 curve_x: 1.00 shortname: 2.09.10_1.00_borazine--phosphorus4 geometry: NCIA_D442x10:2.09.10_100 reference_value: -3.575 group: PS tags: "B-P,B0-P1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.10 borazine--phosphorus4 1.05 curve: 2.09.10 curve_name: borazine--phosphorus4 curve_x: 1.05 shortname: 2.09.10_1.05_borazine--phosphorus4 geometry: NCIA_D442x10:2.09.10_105 reference_value: -3.541 group: PS tags: "B-P,B0-P1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.10 borazine--phosphorus4 1.10 curve: 2.09.10 curve_name: borazine--phosphorus4 curve_x: 1.10 shortname: 2.09.10_1.10_borazine--phosphorus4 geometry: NCIA_D442x10:2.09.10_110 reference_value: -3.235 group: PS tags: "B-P,B0-P1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.10 borazine--phosphorus4 1.25 curve: 2.09.10 curve_name: borazine--phosphorus4 curve_x: 1.25 shortname: 2.09.10_1.25_borazine--phosphorus4 geometry: NCIA_D442x10:2.09.10_125 reference_value: -2.008 group: PS tags: "B-P,B0-P1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.10 borazine--phosphorus4 1.50 curve: 2.09.10 curve_name: borazine--phosphorus4 curve_x: 1.50 shortname: 2.09.10_1.50_borazine--phosphorus4 geometry: NCIA_D442x10:2.09.10_150 reference_value: -0.767 group: PS tags: "B-P,B0-P1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.10 borazine--phosphorus4 2.00 curve: 2.09.10 curve_name: borazine--phosphorus4 curve_x: 2.00 shortname: 2.09.10_2.00_borazine--phosphorus4 geometry: NCIA_D442x10:2.09.10_200 reference_value: -0.145 group: PS tags: "B-P,B0-P1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.12 borazine--diphosphene 0.80 curve: 2.09.12 curve_name: borazine--diphosphene curve_x: 0.80 shortname: 2.09.12_0.80_borazine--diphosphene geometry: NCIA_D442x10:2.09.12_080 reference_value: 3.186 group: PS tags: "B-P,B0-P2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.12 borazine--diphosphene 0.85 curve: 2.09.12 curve_name: borazine--diphosphene curve_x: 0.85 shortname: 2.09.12_0.85_borazine--diphosphene geometry: NCIA_D442x10:2.09.12_085 reference_value: 0.197 group: PS tags: "B-P,B0-P2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.12 borazine--diphosphene 0.90 curve: 2.09.12 curve_name: borazine--diphosphene curve_x: 0.90 shortname: 2.09.12_0.90_borazine--diphosphene geometry: NCIA_D442x10:2.09.12_090 reference_value: -1.524 group: PS tags: "B-P,B0-P2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.12 borazine--diphosphene 0.95 curve: 2.09.12 curve_name: borazine--diphosphene curve_x: 0.95 shortname: 2.09.12_0.95_borazine--diphosphene geometry: NCIA_D442x10:2.09.12_095 reference_value: -2.413 group: PS tags: "B-P,B0-P2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.12 borazine--diphosphene 1.00 curve: 2.09.12 curve_name: borazine--diphosphene curve_x: 1.00 shortname: 2.09.12_1.00_borazine--diphosphene geometry: NCIA_D442x10:2.09.12_100 reference_value: -2.775 group: PS tags: "B-P,B0-P2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.12 borazine--diphosphene 1.05 curve: 2.09.12 curve_name: borazine--diphosphene curve_x: 1.05 shortname: 2.09.12_1.05_borazine--diphosphene geometry: NCIA_D442x10:2.09.12_105 reference_value: -2.816 group: PS tags: "B-P,B0-P2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.12 borazine--diphosphene 1.10 curve: 2.09.12 curve_name: borazine--diphosphene curve_x: 1.10 shortname: 2.09.12_1.10_borazine--diphosphene geometry: NCIA_D442x10:2.09.12_110 reference_value: -2.673 group: PS tags: "B-P,B0-P2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.12 borazine--diphosphene 1.25 curve: 2.09.12 curve_name: borazine--diphosphene curve_x: 1.25 shortname: 2.09.12_1.25_borazine--diphosphene geometry: NCIA_D442x10:2.09.12_125 reference_value: -1.884 group: PS tags: "B-P,B0-P2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.12 borazine--diphosphene 1.50 curve: 2.09.12 curve_name: borazine--diphosphene curve_x: 1.50 shortname: 2.09.12_1.50_borazine--diphosphene geometry: NCIA_D442x10:2.09.12_150 reference_value: -0.836 group: PS tags: "B-P,B0-P2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.12 borazine--diphosphene 2.00 curve: 2.09.12 curve_name: borazine--diphosphene curve_x: 2.00 shortname: 2.09.12_2.00_borazine--diphosphene geometry: NCIA_D442x10:2.09.12_200 reference_value: -0.170 group: PS tags: "B-P,B0-P2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.15 nidopentaborane--diphosphene 0.80 curve: 2.09.15 curve_name: nidopentaborane--diphosphene curve_x: 0.80 shortname: 2.09.15_0.80_nidopentaborane--diphosphene geometry: NCIA_D442x10:2.09.15_080 reference_value: 0.556 group: PS tags: "B-P,B-P2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.15 nidopentaborane--diphosphene 0.85 curve: 2.09.15 curve_name: nidopentaborane--diphosphene curve_x: 0.85 shortname: 2.09.15_0.85_nidopentaborane--diphosphene geometry: NCIA_D442x10:2.09.15_085 reference_value: -0.953 group: PS tags: "B-P,B-P2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.15 nidopentaborane--diphosphene 0.90 curve: 2.09.15 curve_name: nidopentaborane--diphosphene curve_x: 0.90 shortname: 2.09.15_0.90_nidopentaborane--diphosphene geometry: NCIA_D442x10:2.09.15_090 reference_value: -1.813 group: PS tags: "B-P,B-P2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.15 nidopentaborane--diphosphene 0.95 curve: 2.09.15 curve_name: nidopentaborane--diphosphene curve_x: 0.95 shortname: 2.09.15_0.95_nidopentaborane--diphosphene geometry: NCIA_D442x10:2.09.15_095 reference_value: -2.238 group: PS tags: "B-P,B-P2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.15 nidopentaborane--diphosphene 1.00 curve: 2.09.15 curve_name: nidopentaborane--diphosphene curve_x: 1.00 shortname: 2.09.15_1.00_nidopentaborane--diphosphene geometry: NCIA_D442x10:2.09.15_100 reference_value: -2.383 group: PS tags: "B-P,B-P2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.15 nidopentaborane--diphosphene 1.05 curve: 2.09.15 curve_name: nidopentaborane--diphosphene curve_x: 1.05 shortname: 2.09.15_1.05_nidopentaborane--diphosphene geometry: NCIA_D442x10:2.09.15_105 reference_value: -2.355 group: PS tags: "B-P,B-P2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.15 nidopentaborane--diphosphene 1.10 curve: 2.09.15 curve_name: nidopentaborane--diphosphene curve_x: 1.10 shortname: 2.09.15_1.10_nidopentaborane--diphosphene geometry: NCIA_D442x10:2.09.15_110 reference_value: -2.226 group: PS tags: "B-P,B-P2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.15 nidopentaborane--diphosphene 1.25 curve: 2.09.15 curve_name: nidopentaborane--diphosphene curve_x: 1.25 shortname: 2.09.15_1.25_nidopentaborane--diphosphene geometry: NCIA_D442x10:2.09.15_125 reference_value: -1.642 group: PS tags: "B-P,B-P2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.15 nidopentaborane--diphosphene 1.50 curve: 2.09.15 curve_name: nidopentaborane--diphosphene curve_x: 1.50 shortname: 2.09.15_1.50_nidopentaborane--diphosphene geometry: NCIA_D442x10:2.09.15_150 reference_value: -0.845 group: PS tags: "B-P,B-P2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.15 nidopentaborane--diphosphene 2.00 curve: 2.09.15 curve_name: nidopentaborane--diphosphene curve_x: 2.00 shortname: 2.09.15_2.00_nidopentaborane--diphosphene geometry: NCIA_D442x10:2.09.15_200 reference_value: -0.238 group: PS tags: "B-P,B-P2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.01 borazine--thiophene 0.80 curve: 2.10.01 curve_name: borazine--thiophene curve_x: 0.80 shortname: 2.10.01_0.80_borazine--thiophene geometry: NCIA_D442x10:2.10.01_080 reference_value: 0.130 group: PS tags: "B-S,B0-S0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.01 borazine--thiophene 0.85 curve: 2.10.01 curve_name: borazine--thiophene curve_x: 0.85 shortname: 2.10.01_0.85_borazine--thiophene geometry: NCIA_D442x10:2.10.01_085 reference_value: -1.901 group: PS tags: "B-S,B0-S0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.01 borazine--thiophene 0.90 curve: 2.10.01 curve_name: borazine--thiophene curve_x: 0.90 shortname: 2.10.01_0.90_borazine--thiophene geometry: NCIA_D442x10:2.10.01_090 reference_value: -2.998 group: PS tags: "B-S,B0-S0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.01 borazine--thiophene 0.95 curve: 2.10.01 curve_name: borazine--thiophene curve_x: 0.95 shortname: 2.10.01_0.95_borazine--thiophene geometry: NCIA_D442x10:2.10.01_095 reference_value: -3.494 group: PS tags: "B-S,B0-S0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.01 borazine--thiophene 1.00 curve: 2.10.01 curve_name: borazine--thiophene curve_x: 1.00 shortname: 2.10.01_1.00_borazine--thiophene geometry: NCIA_D442x10:2.10.01_100 reference_value: -3.612 group: PS tags: "B-S,B0-S0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.01 borazine--thiophene 1.05 curve: 2.10.01 curve_name: borazine--thiophene curve_x: 1.05 shortname: 2.10.01_1.05_borazine--thiophene geometry: NCIA_D442x10:2.10.01_105 reference_value: -3.506 group: PS tags: "B-S,B0-S0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.01 borazine--thiophene 1.10 curve: 2.10.01 curve_name: borazine--thiophene curve_x: 1.10 shortname: 2.10.01_1.10_borazine--thiophene geometry: NCIA_D442x10:2.10.01_110 reference_value: -3.277 group: PS tags: "B-S,B0-S0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.01 borazine--thiophene 1.25 curve: 2.10.01 curve_name: borazine--thiophene curve_x: 1.25 shortname: 2.10.01_1.25_borazine--thiophene geometry: NCIA_D442x10:2.10.01_125 reference_value: -2.385 group: PS tags: "B-S,B0-S0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.01 borazine--thiophene 1.50 curve: 2.10.01 curve_name: borazine--thiophene curve_x: 1.50 shortname: 2.10.01_1.50_borazine--thiophene geometry: NCIA_D442x10:2.10.01_150 reference_value: -1.243 group: PS tags: "B-S,B0-S0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.01 borazine--thiophene 2.00 curve: 2.10.01 curve_name: borazine--thiophene curve_x: 2.00 shortname: 2.10.01_2.00_borazine--thiophene geometry: NCIA_D442x10:2.10.01_200 reference_value: -0.370 group: PS tags: "B-S,B0-S0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.02 arachnopentaborane--thiophene 0.80 curve: 2.10.02 curve_name: arachnopentaborane--thiophene curve_x: 0.80 shortname: 2.10.02_0.80_arachnopentaborane--thiophene geometry: NCIA_D442x10:2.10.02_080 reference_value: 1.292 group: PS tags: "B-S,B-S0,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.02 arachnopentaborane--thiophene 0.85 curve: 2.10.02 curve_name: arachnopentaborane--thiophene curve_x: 0.85 shortname: 2.10.02_0.85_arachnopentaborane--thiophene geometry: NCIA_D442x10:2.10.02_085 reference_value: -2.109 group: PS tags: "B-S,B-S0,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.02 arachnopentaborane--thiophene 0.90 curve: 2.10.02 curve_name: arachnopentaborane--thiophene curve_x: 0.90 shortname: 2.10.02_0.90_arachnopentaborane--thiophene geometry: NCIA_D442x10:2.10.02_090 reference_value: -3.932 group: PS tags: "B-S,B-S0,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.02 arachnopentaborane--thiophene 0.95 curve: 2.10.02 curve_name: arachnopentaborane--thiophene curve_x: 0.95 shortname: 2.10.02_0.95_arachnopentaborane--thiophene geometry: NCIA_D442x10:2.10.02_095 reference_value: -4.756 group: PS tags: "B-S,B-S0,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.02 arachnopentaborane--thiophene 1.00 curve: 2.10.02 curve_name: arachnopentaborane--thiophene curve_x: 1.00 shortname: 2.10.02_1.00_arachnopentaborane--thiophene geometry: NCIA_D442x10:2.10.02_100 reference_value: -4.966 group: PS tags: "B-S,B-S0,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.02 arachnopentaborane--thiophene 1.05 curve: 2.10.02 curve_name: arachnopentaborane--thiophene curve_x: 1.05 shortname: 2.10.02_1.05_arachnopentaborane--thiophene geometry: NCIA_D442x10:2.10.02_105 reference_value: -4.821 group: PS tags: "B-S,B-S0,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.02 arachnopentaborane--thiophene 1.10 curve: 2.10.02 curve_name: arachnopentaborane--thiophene curve_x: 1.10 shortname: 2.10.02_1.10_arachnopentaborane--thiophene geometry: NCIA_D442x10:2.10.02_110 reference_value: -4.488 group: PS tags: "B-S,B-S0,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.02 arachnopentaborane--thiophene 1.25 curve: 2.10.02 curve_name: arachnopentaborane--thiophene curve_x: 1.25 shortname: 2.10.02_1.25_arachnopentaborane--thiophene geometry: NCIA_D442x10:2.10.02_125 reference_value: -3.202 group: PS tags: "B-S,B-S0,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.02 arachnopentaborane--thiophene 1.50 curve: 2.10.02 curve_name: arachnopentaborane--thiophene curve_x: 1.50 shortname: 2.10.02_1.50_arachnopentaborane--thiophene geometry: NCIA_D442x10:2.10.02_150 reference_value: -1.631 group: PS tags: "B-S,B-S0,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.02 arachnopentaborane--thiophene 2.00 curve: 2.10.02 curve_name: arachnopentaborane--thiophene curve_x: 2.00 shortname: 2.10.02_2.00_arachnopentaborane--thiophene geometry: NCIA_D442x10:2.10.02_200 reference_value: -0.501 group: PS tags: "B-S,B-S0,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.07 borazine--dimethyldisulfide 0.80 curve: 2.10.07 curve_name: borazine--dimethyldisulfide curve_x: 0.80 shortname: 2.10.07_0.80_borazine--dimethyldisulfide geometry: NCIA_D442x10:2.10.07_080 reference_value: 1.920 group: PS tags: "B-S,B0-S1,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.07 borazine--dimethyldisulfide 0.85 curve: 2.10.07 curve_name: borazine--dimethyldisulfide curve_x: 0.85 shortname: 2.10.07_0.85_borazine--dimethyldisulfide geometry: NCIA_D442x10:2.10.07_085 reference_value: -0.950 group: PS tags: "B-S,B0-S1,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.07 borazine--dimethyldisulfide 0.90 curve: 2.10.07 curve_name: borazine--dimethyldisulfide curve_x: 0.90 shortname: 2.10.07_0.90_borazine--dimethyldisulfide geometry: NCIA_D442x10:2.10.07_090 reference_value: -2.512 group: PS tags: "B-S,B0-S1,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.07 borazine--dimethyldisulfide 0.95 curve: 2.10.07 curve_name: borazine--dimethyldisulfide curve_x: 0.95 shortname: 2.10.07_0.95_borazine--dimethyldisulfide geometry: NCIA_D442x10:2.10.07_095 reference_value: -3.243 group: PS tags: "B-S,B0-S1,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.07 borazine--dimethyldisulfide 1.00 curve: 2.10.07 curve_name: borazine--dimethyldisulfide curve_x: 1.00 shortname: 2.10.07_1.00_borazine--dimethyldisulfide geometry: NCIA_D442x10:2.10.07_100 reference_value: -3.462 group: PS tags: "B-S,B0-S1,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.07 borazine--dimethyldisulfide 1.05 curve: 2.10.07 curve_name: borazine--dimethyldisulfide curve_x: 1.05 shortname: 2.10.07_1.05_borazine--dimethyldisulfide geometry: NCIA_D442x10:2.10.07_105 reference_value: -3.385 group: PS tags: "B-S,B0-S1,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.07 borazine--dimethyldisulfide 1.10 curve: 2.10.07 curve_name: borazine--dimethyldisulfide curve_x: 1.10 shortname: 2.10.07_1.10_borazine--dimethyldisulfide geometry: NCIA_D442x10:2.10.07_110 reference_value: -3.147 group: PS tags: "B-S,B0-S1,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.07 borazine--dimethyldisulfide 1.25 curve: 2.10.07 curve_name: borazine--dimethyldisulfide curve_x: 1.25 shortname: 2.10.07_1.25_borazine--dimethyldisulfide geometry: NCIA_D442x10:2.10.07_125 reference_value: -2.183 group: PS tags: "B-S,B0-S1,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.07 borazine--dimethyldisulfide 1.50 curve: 2.10.07 curve_name: borazine--dimethyldisulfide curve_x: 1.50 shortname: 2.10.07_1.50_borazine--dimethyldisulfide geometry: NCIA_D442x10:2.10.07_150 reference_value: -1.013 group: PS tags: "B-S,B0-S1,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.07 borazine--dimethyldisulfide 2.00 curve: 2.10.07 curve_name: borazine--dimethyldisulfide curve_x: 2.00 shortname: 2.10.07_2.00_borazine--dimethyldisulfide geometry: NCIA_D442x10:2.10.07_200 reference_value: -0.242 group: PS tags: "B-S,B0-S1,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.08 arachnopentaborane--sulfur 0.80 curve: 2.10.08 curve_name: arachnopentaborane--sulfur curve_x: 0.80 shortname: 2.10.08_0.80_arachnopentaborane--sulfur geometry: NCIA_D442x10:2.10.08_080 reference_value: 2.131 group: PS tags: "B-S,B-S1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.08 arachnopentaborane--sulfur 0.85 curve: 2.10.08 curve_name: arachnopentaborane--sulfur curve_x: 0.85 shortname: 2.10.08_0.85_arachnopentaborane--sulfur geometry: NCIA_D442x10:2.10.08_085 reference_value: -1.640 group: PS tags: "B-S,B-S1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.08 arachnopentaborane--sulfur 0.90 curve: 2.10.08 curve_name: arachnopentaborane--sulfur curve_x: 0.90 shortname: 2.10.08_0.90_arachnopentaborane--sulfur geometry: NCIA_D442x10:2.10.08_090 reference_value: -3.759 group: PS tags: "B-S,B-S1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.08 arachnopentaborane--sulfur 0.95 curve: 2.10.08 curve_name: arachnopentaborane--sulfur curve_x: 0.95 shortname: 2.10.08_0.95_arachnopentaborane--sulfur geometry: NCIA_D442x10:2.10.08_095 reference_value: -4.798 group: PS tags: "B-S,B-S1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.08 arachnopentaborane--sulfur 1.00 curve: 2.10.08 curve_name: arachnopentaborane--sulfur curve_x: 1.00 shortname: 2.10.08_1.00_arachnopentaborane--sulfur geometry: NCIA_D442x10:2.10.08_100 reference_value: -5.153 group: PS tags: "B-S,B-S1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.08 arachnopentaborane--sulfur 1.05 curve: 2.10.08 curve_name: arachnopentaborane--sulfur curve_x: 1.05 shortname: 2.10.08_1.05_arachnopentaborane--sulfur geometry: NCIA_D442x10:2.10.08_105 reference_value: -5.093 group: PS tags: "B-S,B-S1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.08 arachnopentaborane--sulfur 1.10 curve: 2.10.08 curve_name: arachnopentaborane--sulfur curve_x: 1.10 shortname: 2.10.08_1.10_arachnopentaborane--sulfur geometry: NCIA_D442x10:2.10.08_110 reference_value: -4.797 group: PS tags: "B-S,B-S1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.08 arachnopentaborane--sulfur 1.25 curve: 2.10.08 curve_name: arachnopentaborane--sulfur curve_x: 1.25 shortname: 2.10.08_1.25_arachnopentaborane--sulfur geometry: NCIA_D442x10:2.10.08_125 reference_value: -3.467 group: PS tags: "B-S,B-S1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.08 arachnopentaborane--sulfur 1.50 curve: 2.10.08 curve_name: arachnopentaborane--sulfur curve_x: 1.50 shortname: 2.10.08_1.50_arachnopentaborane--sulfur geometry: NCIA_D442x10:2.10.08_150 reference_value: -1.711 group: PS tags: "B-S,B-S1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.08 arachnopentaborane--sulfur 2.00 curve: 2.10.08 curve_name: arachnopentaborane--sulfur curve_x: 2.00 shortname: 2.10.08_2.00_arachnopentaborane--sulfur geometry: NCIA_D442x10:2.10.08_200 reference_value: -0.449 group: PS tags: "B-S,B-S1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.13 borazine--trithiane 0.80 curve: 2.10.13 curve_name: borazine--trithiane curve_x: 0.80 shortname: 2.10.13_0.80_borazine--trithiane geometry: NCIA_D442x10:2.10.13_080 reference_value: 0.972 group: PS tags: "B-S,B0-S2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.13 borazine--trithiane 0.85 curve: 2.10.13 curve_name: borazine--trithiane curve_x: 0.85 shortname: 2.10.13_0.85_borazine--trithiane geometry: NCIA_D442x10:2.10.13_085 reference_value: -1.842 group: PS tags: "B-S,B0-S2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.13 borazine--trithiane 0.90 curve: 2.10.13 curve_name: borazine--trithiane curve_x: 0.90 shortname: 2.10.13_0.90_borazine--trithiane geometry: NCIA_D442x10:2.10.13_090 reference_value: -3.364 group: PS tags: "B-S,B0-S2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.13 borazine--trithiane 0.95 curve: 2.10.13 curve_name: borazine--trithiane curve_x: 0.95 shortname: 2.10.13_0.95_borazine--trithiane geometry: NCIA_D442x10:2.10.13_095 reference_value: -4.060 group: PS tags: "B-S,B0-S2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.13 borazine--trithiane 1.00 curve: 2.10.13 curve_name: borazine--trithiane curve_x: 1.00 shortname: 2.10.13_1.00_borazine--trithiane geometry: NCIA_D442x10:2.10.13_100 reference_value: -4.248 group: PS tags: "B-S,B0-S2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.13 borazine--trithiane 1.05 curve: 2.10.13 curve_name: borazine--trithiane curve_x: 1.05 shortname: 2.10.13_1.05_borazine--trithiane geometry: NCIA_D442x10:2.10.13_105 reference_value: -4.137 group: PS tags: "B-S,B0-S2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.13 borazine--trithiane 1.10 curve: 2.10.13 curve_name: borazine--trithiane curve_x: 1.10 shortname: 2.10.13_1.10_borazine--trithiane geometry: NCIA_D442x10:2.10.13_110 reference_value: -3.863 group: PS tags: "B-S,B0-S2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.13 borazine--trithiane 1.25 curve: 2.10.13 curve_name: borazine--trithiane curve_x: 1.25 shortname: 2.10.13_1.25_borazine--trithiane geometry: NCIA_D442x10:2.10.13_125 reference_value: -2.771 group: PS tags: "B-S,B0-S2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.13 borazine--trithiane 1.50 curve: 2.10.13 curve_name: borazine--trithiane curve_x: 1.50 shortname: 2.10.13_1.50_borazine--trithiane geometry: NCIA_D442x10:2.10.13_150 reference_value: -1.386 group: PS tags: "B-S,B0-S2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.13 borazine--trithiane 2.00 curve: 2.10.13 curve_name: borazine--trithiane curve_x: 2.00 shortname: 2.10.13_2.00_borazine--trithiane geometry: NCIA_D442x10:2.10.13_200 reference_value: -0.373 group: PS tags: "B-S,B0-S2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.15 arachnopentaborane--carbondisulfide 0.80 curve: 2.10.15 curve_name: arachnopentaborane--carbondisulfide curve_x: 0.80 shortname: 2.10.15_0.80_arachnopentaborane--carbondisulfide geometry: NCIA_D442x10:2.10.15_080 reference_value: 1.669 group: PS tags: "B-S,B-S2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.15 arachnopentaborane--carbondisulfide 0.85 curve: 2.10.15 curve_name: arachnopentaborane--carbondisulfide curve_x: 0.85 shortname: 2.10.15_0.85_arachnopentaborane--carbondisulfide geometry: NCIA_D442x10:2.10.15_085 reference_value: -0.944 group: PS tags: "B-S,B-S2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.15 arachnopentaborane--carbondisulfide 0.90 curve: 2.10.15 curve_name: arachnopentaborane--carbondisulfide curve_x: 0.90 shortname: 2.10.15_0.90_arachnopentaborane--carbondisulfide geometry: NCIA_D442x10:2.10.15_090 reference_value: -2.333 group: PS tags: "B-S,B-S2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.15 arachnopentaborane--carbondisulfide 0.95 curve: 2.10.15 curve_name: arachnopentaborane--carbondisulfide curve_x: 0.95 shortname: 2.10.15_0.95_arachnopentaborane--carbondisulfide geometry: NCIA_D442x10:2.10.15_095 reference_value: -2.954 group: PS tags: "B-S,B-S2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.15 arachnopentaborane--carbondisulfide 1.00 curve: 2.10.15 curve_name: arachnopentaborane--carbondisulfide curve_x: 1.00 shortname: 2.10.15_1.00_arachnopentaborane--carbondisulfide geometry: NCIA_D442x10:2.10.15_100 reference_value: -3.113 group: PS tags: "B-S,B-S2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.15 arachnopentaborane--carbondisulfide 1.05 curve: 2.10.15 curve_name: arachnopentaborane--carbondisulfide curve_x: 1.05 shortname: 2.10.15_1.05_arachnopentaborane--carbondisulfide geometry: NCIA_D442x10:2.10.15_105 reference_value: -3.011 group: PS tags: "B-S,B-S2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.15 arachnopentaborane--carbondisulfide 1.10 curve: 2.10.15 curve_name: arachnopentaborane--carbondisulfide curve_x: 1.10 shortname: 2.10.15_1.10_arachnopentaborane--carbondisulfide geometry: NCIA_D442x10:2.10.15_110 reference_value: -2.775 group: PS tags: "B-S,B-S2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.15 arachnopentaborane--carbondisulfide 1.25 curve: 2.10.15 curve_name: arachnopentaborane--carbondisulfide curve_x: 1.25 shortname: 2.10.15_1.25_arachnopentaborane--carbondisulfide geometry: NCIA_D442x10:2.10.15_125 reference_value: -1.887 group: PS tags: "B-S,B-S2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.15 arachnopentaborane--carbondisulfide 1.50 curve: 2.10.15 curve_name: arachnopentaborane--carbondisulfide curve_x: 1.50 shortname: 2.10.15_1.50_arachnopentaborane--carbondisulfide geometry: NCIA_D442x10:2.10.15_150 reference_value: -0.867 group: PS tags: "B-S,B-S2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.15 arachnopentaborane--carbondisulfide 2.00 curve: 2.10.15 curve_name: arachnopentaborane--carbondisulfide curve_x: 2.00 shortname: 2.10.15_2.00_arachnopentaborane--carbondisulfide geometry: NCIA_D442x10:2.10.15_200 reference_value: -0.214 group: PS tags: "B-S,B-S2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.01 phosphorine--phosphorine 0.80 curve: 2.11.01 curve_name: phosphorine--phosphorine curve_x: 0.80 shortname: 2.11.01_0.80_phosphorine--phosphorine geometry: NCIA_D442x10:2.11.01_080 reference_value: 2.335 group: PS tags: "P-P,P0-P0,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.01 phosphorine--phosphorine 0.85 curve: 2.11.01 curve_name: phosphorine--phosphorine curve_x: 0.85 shortname: 2.11.01_0.85_phosphorine--phosphorine geometry: NCIA_D442x10:2.11.01_085 reference_value: -0.376 group: PS tags: "P-P,P0-P0,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.01 phosphorine--phosphorine 0.90 curve: 2.11.01 curve_name: phosphorine--phosphorine curve_x: 0.90 shortname: 2.11.01_0.90_phosphorine--phosphorine geometry: NCIA_D442x10:2.11.01_090 reference_value: -1.789 group: PS tags: "P-P,P0-P0,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.01 phosphorine--phosphorine 0.95 curve: 2.11.01 curve_name: phosphorine--phosphorine curve_x: 0.95 shortname: 2.11.01_0.95_phosphorine--phosphorine geometry: NCIA_D442x10:2.11.01_095 reference_value: -2.415 group: PS tags: "P-P,P0-P0,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.01 phosphorine--phosphorine 1.00 curve: 2.11.01 curve_name: phosphorine--phosphorine curve_x: 1.00 shortname: 2.11.01_1.00_phosphorine--phosphorine geometry: NCIA_D442x10:2.11.01_100 reference_value: -2.583 group: PS tags: "P-P,P0-P0,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.01 phosphorine--phosphorine 1.05 curve: 2.11.01 curve_name: phosphorine--phosphorine curve_x: 1.05 shortname: 2.11.01_1.05_phosphorine--phosphorine geometry: NCIA_D442x10:2.11.01_105 reference_value: -2.501 group: PS tags: "P-P,P0-P0,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.01 phosphorine--phosphorine 1.10 curve: 2.11.01 curve_name: phosphorine--phosphorine curve_x: 1.10 shortname: 2.11.01_1.10_phosphorine--phosphorine geometry: NCIA_D442x10:2.11.01_110 reference_value: -2.297 group: PS tags: "P-P,P0-P0,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.01 phosphorine--phosphorine 1.25 curve: 2.11.01 curve_name: phosphorine--phosphorine curve_x: 1.25 shortname: 2.11.01_1.25_phosphorine--phosphorine geometry: NCIA_D442x10:2.11.01_125 reference_value: -1.532 group: PS tags: "P-P,P0-P0,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.01 phosphorine--phosphorine 1.50 curve: 2.11.01 curve_name: phosphorine--phosphorine curve_x: 1.50 shortname: 2.11.01_1.50_phosphorine--phosphorine geometry: NCIA_D442x10:2.11.01_150 reference_value: -0.684 group: PS tags: "P-P,P0-P0,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.01 phosphorine--phosphorine 2.00 curve: 2.11.01 curve_name: phosphorine--phosphorine curve_x: 2.00 shortname: 2.11.01_2.00_phosphorine--phosphorine geometry: NCIA_D442x10:2.11.01_200 reference_value: -0.152 group: PS tags: "P-P,P0-P0,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.02 phosphorine--diphosphine 0.80 curve: 2.11.02 curve_name: phosphorine--diphosphine curve_x: 0.80 shortname: 2.11.02_0.80_phosphorine--diphosphine geometry: NCIA_D442x10:2.11.02_080 reference_value: 1.289 group: PS tags: "P-P,P0-P1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.02 phosphorine--diphosphine 0.85 curve: 2.11.02 curve_name: phosphorine--diphosphine curve_x: 0.85 shortname: 2.11.02_0.85_phosphorine--diphosphine geometry: NCIA_D442x10:2.11.02_085 reference_value: -1.437 group: PS tags: "P-P,P0-P1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.02 phosphorine--diphosphine 0.90 curve: 2.11.02 curve_name: phosphorine--diphosphine curve_x: 0.90 shortname: 2.11.02_0.90_phosphorine--diphosphine geometry: NCIA_D442x10:2.11.02_090 reference_value: -2.951 group: PS tags: "P-P,P0-P1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.02 phosphorine--diphosphine 0.95 curve: 2.11.02 curve_name: phosphorine--diphosphine curve_x: 0.95 shortname: 2.11.02_0.95_phosphorine--diphosphine geometry: NCIA_D442x10:2.11.02_095 reference_value: -3.673 group: PS tags: "P-P,P0-P1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.02 phosphorine--diphosphine 1.00 curve: 2.11.02 curve_name: phosphorine--diphosphine curve_x: 1.00 shortname: 2.11.02_1.00_phosphorine--diphosphine geometry: NCIA_D442x10:2.11.02_100 reference_value: -3.898 group: PS tags: "P-P,P0-P1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.02 phosphorine--diphosphine 1.05 curve: 2.11.02 curve_name: phosphorine--diphosphine curve_x: 1.05 shortname: 2.11.02_1.05_phosphorine--diphosphine geometry: NCIA_D442x10:2.11.02_105 reference_value: -3.823 group: PS tags: "P-P,P0-P1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.02 phosphorine--diphosphine 1.10 curve: 2.11.02 curve_name: phosphorine--diphosphine curve_x: 1.10 shortname: 2.11.02_1.10_phosphorine--diphosphine geometry: NCIA_D442x10:2.11.02_110 reference_value: -3.583 group: PS tags: "P-P,P0-P1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.02 phosphorine--diphosphine 1.25 curve: 2.11.02 curve_name: phosphorine--diphosphine curve_x: 1.25 shortname: 2.11.02_1.25_phosphorine--diphosphine geometry: NCIA_D442x10:2.11.02_125 reference_value: -2.564 group: PS tags: "P-P,P0-P1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.02 phosphorine--diphosphine 1.50 curve: 2.11.02 curve_name: phosphorine--diphosphine curve_x: 1.50 shortname: 2.11.02_1.50_phosphorine--diphosphine geometry: NCIA_D442x10:2.11.02_150 reference_value: -1.255 group: PS tags: "P-P,P0-P1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.02 phosphorine--diphosphine 2.00 curve: 2.11.02 curve_name: phosphorine--diphosphine curve_x: 2.00 shortname: 2.11.02_2.00_phosphorine--diphosphine geometry: NCIA_D442x10:2.11.02_200 reference_value: -0.319 group: PS tags: "P-P,P0-P1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.05 phosphorus4--phosphorus4 0.80 curve: 2.11.05 curve_name: phosphorus4--phosphorus4 curve_x: 0.80 shortname: 2.11.05_0.80_phosphorus4--phosphorus4 geometry: NCIA_D442x10:2.11.05_080 reference_value: 9.979 group: PS tags: "P-P,P1-P1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.05 phosphorus4--phosphorus4 0.85 curve: 2.11.05 curve_name: phosphorus4--phosphorus4 curve_x: 0.85 shortname: 2.11.05_0.85_phosphorus4--phosphorus4 geometry: NCIA_D442x10:2.11.05_085 reference_value: 1.972 group: PS tags: "P-P,P1-P1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.05 phosphorus4--phosphorus4 0.90 curve: 2.11.05 curve_name: phosphorus4--phosphorus4 curve_x: 0.90 shortname: 2.11.05_0.90_phosphorus4--phosphorus4 geometry: NCIA_D442x10:2.11.05_090 reference_value: -2.183 group: PS tags: "P-P,P1-P1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.05 phosphorus4--phosphorus4 0.95 curve: 2.11.05 curve_name: phosphorus4--phosphorus4 curve_x: 0.95 shortname: 2.11.05_0.95_phosphorus4--phosphorus4 geometry: NCIA_D442x10:2.11.05_095 reference_value: -4.027 group: PS tags: "P-P,P1-P1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.05 phosphorus4--phosphorus4 1.00 curve: 2.11.05 curve_name: phosphorus4--phosphorus4 curve_x: 1.00 shortname: 2.11.05_1.00_phosphorus4--phosphorus4 geometry: NCIA_D442x10:2.11.05_100 reference_value: -4.561 group: PS tags: "P-P,P1-P1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.05 phosphorus4--phosphorus4 1.05 curve: 2.11.05 curve_name: phosphorus4--phosphorus4 curve_x: 1.05 shortname: 2.11.05_1.05_phosphorus4--phosphorus4 geometry: NCIA_D442x10:2.11.05_105 reference_value: -4.412 group: PS tags: "P-P,P1-P1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.05 phosphorus4--phosphorus4 1.10 curve: 2.11.05 curve_name: phosphorus4--phosphorus4 curve_x: 1.10 shortname: 2.11.05_1.10_phosphorus4--phosphorus4 geometry: NCIA_D442x10:2.11.05_110 reference_value: -3.952 group: PS tags: "P-P,P1-P1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.05 phosphorus4--phosphorus4 1.25 curve: 2.11.05 curve_name: phosphorus4--phosphorus4 curve_x: 1.25 shortname: 2.11.05_1.25_phosphorus4--phosphorus4 geometry: NCIA_D442x10:2.11.05_125 reference_value: -2.338 group: PS tags: "P-P,P1-P1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.05 phosphorus4--phosphorus4 1.50 curve: 2.11.05 curve_name: phosphorus4--phosphorus4 curve_x: 1.50 shortname: 2.11.05_1.50_phosphorus4--phosphorus4 geometry: NCIA_D442x10:2.11.05_150 reference_value: -0.841 group: PS tags: "P-P,P1-P1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.05 phosphorus4--phosphorus4 2.00 curve: 2.11.05 curve_name: phosphorus4--phosphorus4 curve_x: 2.00 shortname: 2.11.05_2.00_phosphorus4--phosphorus4 geometry: NCIA_D442x10:2.11.05_200 reference_value: -0.149 group: PS tags: "P-P,P1-P1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.04 diphosphine--dithiethane 0.80 curve: 2.12.04 curve_name: diphosphine--dithiethane curve_x: 0.80 shortname: 2.12.04_0.80_diphosphine--dithiethane geometry: NCIA_D442x10:2.12.04_080 reference_value: 0.510 group: PS tags: "P-S,P1-S1,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.04 diphosphine--dithiethane 0.85 curve: 2.12.04 curve_name: diphosphine--dithiethane curve_x: 0.85 shortname: 2.12.04_0.85_diphosphine--dithiethane geometry: NCIA_D442x10:2.12.04_085 reference_value: -2.614 group: PS tags: "P-S,P1-S1,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.04 diphosphine--dithiethane 0.90 curve: 2.12.04 curve_name: diphosphine--dithiethane curve_x: 0.90 shortname: 2.12.04_0.90_diphosphine--dithiethane geometry: NCIA_D442x10:2.12.04_090 reference_value: -4.301 group: PS tags: "P-S,P1-S1,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.04 diphosphine--dithiethane 0.95 curve: 2.12.04 curve_name: diphosphine--dithiethane curve_x: 0.95 shortname: 2.12.04_0.95_diphosphine--dithiethane geometry: NCIA_D442x10:2.12.04_095 reference_value: -5.057 group: PS tags: "P-S,P1-S1,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.04 diphosphine--dithiethane 1.00 curve: 2.12.04 curve_name: diphosphine--dithiethane curve_x: 1.00 shortname: 2.12.04_1.00_diphosphine--dithiethane geometry: NCIA_D442x10:2.12.04_100 reference_value: -5.231 group: PS tags: "P-S,P1-S1,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.04 diphosphine--dithiethane 1.05 curve: 2.12.04 curve_name: diphosphine--dithiethane curve_x: 1.05 shortname: 2.12.04_1.05_diphosphine--dithiethane geometry: NCIA_D442x10:2.12.04_105 reference_value: -5.060 group: PS tags: "P-S,P1-S1,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.04 diphosphine--dithiethane 1.10 curve: 2.12.04 curve_name: diphosphine--dithiethane curve_x: 1.10 shortname: 2.12.04_1.10_diphosphine--dithiethane geometry: NCIA_D442x10:2.12.04_110 reference_value: -4.702 group: PS tags: "P-S,P1-S1,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.04 diphosphine--dithiethane 1.25 curve: 2.12.04 curve_name: diphosphine--dithiethane curve_x: 1.25 shortname: 2.12.04_1.25_diphosphine--dithiethane geometry: NCIA_D442x10:2.12.04_125 reference_value: -3.325 group: PS tags: "P-S,P1-S1,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.04 diphosphine--dithiethane 1.50 curve: 2.12.04 curve_name: diphosphine--dithiethane curve_x: 1.50 shortname: 2.12.04_1.50_diphosphine--dithiethane geometry: NCIA_D442x10:2.12.04_150 reference_value: -1.607 group: PS tags: "P-S,P1-S1,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.04 diphosphine--dithiethane 2.00 curve: 2.12.04 curve_name: diphosphine--dithiethane curve_x: 2.00 shortname: 2.12.04_2.00_diphosphine--dithiethane geometry: NCIA_D442x10:2.12.04_200 reference_value: -0.389 group: PS tags: "P-S,P1-S1,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.07 diphosphine--trithiane 0.80 curve: 2.12.07 curve_name: diphosphine--trithiane curve_x: 0.80 shortname: 2.12.07_0.80_diphosphine--trithiane geometry: NCIA_D442x10:2.12.07_080 reference_value: 0.919 group: PS tags: "P-S,P1-S2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.07 diphosphine--trithiane 0.85 curve: 2.12.07 curve_name: diphosphine--trithiane curve_x: 0.85 shortname: 2.12.07_0.85_diphosphine--trithiane geometry: NCIA_D442x10:2.12.07_085 reference_value: -1.675 group: PS tags: "P-S,P1-S2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.07 diphosphine--trithiane 0.90 curve: 2.12.07 curve_name: diphosphine--trithiane curve_x: 0.90 shortname: 2.12.07_0.90_diphosphine--trithiane geometry: NCIA_D442x10:2.12.07_090 reference_value: -3.171 group: PS tags: "P-S,P1-S2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.07 diphosphine--trithiane 0.95 curve: 2.12.07 curve_name: diphosphine--trithiane curve_x: 0.95 shortname: 2.12.07_0.95_diphosphine--trithiane geometry: NCIA_D442x10:2.12.07_095 reference_value: -3.934 group: PS tags: "P-S,P1-S2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.07 diphosphine--trithiane 1.00 curve: 2.12.07 curve_name: diphosphine--trithiane curve_x: 1.00 shortname: 2.12.07_1.00_diphosphine--trithiane geometry: NCIA_D442x10:2.12.07_100 reference_value: -4.218 group: PS tags: "P-S,P1-S2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.07 diphosphine--trithiane 1.05 curve: 2.12.07 curve_name: diphosphine--trithiane curve_x: 1.05 shortname: 2.12.07_1.05_diphosphine--trithiane geometry: NCIA_D442x10:2.12.07_105 reference_value: -4.204 group: PS tags: "P-S,P1-S2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.07 diphosphine--trithiane 1.10 curve: 2.12.07 curve_name: diphosphine--trithiane curve_x: 1.10 shortname: 2.12.07_1.10_diphosphine--trithiane geometry: NCIA_D442x10:2.12.07_110 reference_value: -4.011 group: PS tags: "P-S,P1-S2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.07 diphosphine--trithiane 1.25 curve: 2.12.07 curve_name: diphosphine--trithiane curve_x: 1.25 shortname: 2.12.07_1.25_diphosphine--trithiane geometry: NCIA_D442x10:2.12.07_125 reference_value: -3.038 group: PS tags: "P-S,P1-S2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.07 diphosphine--trithiane 1.50 curve: 2.12.07 curve_name: diphosphine--trithiane curve_x: 1.50 shortname: 2.12.07_1.50_diphosphine--trithiane geometry: NCIA_D442x10:2.12.07_150 reference_value: -1.615 group: PS tags: "P-S,P1-S2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.07 diphosphine--trithiane 2.00 curve: 2.12.07 curve_name: diphosphine--trithiane curve_x: 2.00 shortname: 2.12.07_2.00_diphosphine--trithiane geometry: NCIA_D442x10:2.12.07_200 reference_value: -0.464 group: PS tags: "P-S,P1-S2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.11 phosphorine--thiophene 0.80 curve: 2.12.11 curve_name: phosphorine--thiophene curve_x: 0.80 shortname: 2.12.11_0.80_phosphorine--thiophene geometry: NCIA_D442x10:2.12.11_080 reference_value: 5.404 group: PS tags: "P-S,P0-S0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.11 phosphorine--thiophene 0.85 curve: 2.12.11 curve_name: phosphorine--thiophene curve_x: 0.85 shortname: 2.12.11_0.85_phosphorine--thiophene geometry: NCIA_D442x10:2.12.11_085 reference_value: 0.587 group: PS tags: "P-S,P0-S0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.11 phosphorine--thiophene 0.90 curve: 2.12.11 curve_name: phosphorine--thiophene curve_x: 0.90 shortname: 2.12.11_0.90_phosphorine--thiophene geometry: NCIA_D442x10:2.12.11_090 reference_value: -1.912 group: PS tags: "P-S,P0-S0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.11 phosphorine--thiophene 0.95 curve: 2.12.11 curve_name: phosphorine--thiophene curve_x: 0.95 shortname: 2.12.11_0.95_phosphorine--thiophene geometry: NCIA_D442x10:2.12.11_095 reference_value: -3.025 group: PS tags: "P-S,P0-S0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.11 phosphorine--thiophene 1.00 curve: 2.12.11 curve_name: phosphorine--thiophene curve_x: 1.00 shortname: 2.12.11_1.00_phosphorine--thiophene geometry: NCIA_D442x10:2.12.11_100 reference_value: -3.347 group: PS tags: "P-S,P0-S0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.11 phosphorine--thiophene 1.05 curve: 2.12.11 curve_name: phosphorine--thiophene curve_x: 1.05 shortname: 2.12.11_1.05_phosphorine--thiophene geometry: NCIA_D442x10:2.12.11_105 reference_value: -3.244 group: PS tags: "P-S,P0-S0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.11 phosphorine--thiophene 1.10 curve: 2.12.11 curve_name: phosphorine--thiophene curve_x: 1.10 shortname: 2.12.11_1.10_phosphorine--thiophene geometry: NCIA_D442x10:2.12.11_110 reference_value: -2.939 group: PS tags: "P-S,P0-S0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.11 phosphorine--thiophene 1.25 curve: 2.12.11 curve_name: phosphorine--thiophene curve_x: 1.25 shortname: 2.12.11_1.25_phosphorine--thiophene geometry: NCIA_D442x10:2.12.11_125 reference_value: -1.815 group: PS tags: "P-S,P0-S0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.11 phosphorine--thiophene 1.50 curve: 2.12.11 curve_name: phosphorine--thiophene curve_x: 1.50 shortname: 2.12.11_1.50_phosphorine--thiophene geometry: NCIA_D442x10:2.12.11_150 reference_value: -0.677 group: PS tags: "P-S,P0-S0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.11 phosphorine--thiophene 2.00 curve: 2.12.11 curve_name: phosphorine--thiophene curve_x: 2.00 shortname: 2.12.11_2.00_phosphorine--thiophene geometry: NCIA_D442x10:2.12.11_200 reference_value: -0.104 group: PS tags: "P-S,P0-S0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.14 phosphorus4--thiophene 0.80 curve: 2.12.14 curve_name: phosphorus4--thiophene curve_x: 0.80 shortname: 2.12.14_0.80_phosphorus4--thiophene geometry: NCIA_D442x10:2.12.14_080 reference_value: 7.977 group: PS tags: "P-S,P1-S0,scaling=0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.14 phosphorus4--thiophene 0.85 curve: 2.12.14 curve_name: phosphorus4--thiophene curve_x: 0.85 shortname: 2.12.14_0.85_phosphorus4--thiophene geometry: NCIA_D442x10:2.12.14_085 reference_value: 1.377 group: PS tags: "P-S,P1-S0,scaling=0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.14 phosphorus4--thiophene 0.90 curve: 2.12.14 curve_name: phosphorus4--thiophene curve_x: 0.90 shortname: 2.12.14_0.90_phosphorus4--thiophene geometry: NCIA_D442x10:2.12.14_090 reference_value: -2.039 group: PS tags: "P-S,P1-S0,scaling=0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.14 phosphorus4--thiophene 0.95 curve: 2.12.14 curve_name: phosphorus4--thiophene curve_x: 0.95 shortname: 2.12.14_0.95_phosphorus4--thiophene geometry: NCIA_D442x10:2.12.14_095 reference_value: -3.558 group: PS tags: "P-S,P1-S0,scaling=0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.14 phosphorus4--thiophene 1.00 curve: 2.12.14 curve_name: phosphorus4--thiophene curve_x: 1.00 shortname: 2.12.14_1.00_phosphorus4--thiophene geometry: NCIA_D442x10:2.12.14_100 reference_value: -4.006 group: PS tags: "P-S,P1-S0,scaling=1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.14 phosphorus4--thiophene 1.05 curve: 2.12.14 curve_name: phosphorus4--thiophene curve_x: 1.05 shortname: 2.12.14_1.05_phosphorus4--thiophene geometry: NCIA_D442x10:2.12.14_105 reference_value: -3.891 group: PS tags: "P-S,P1-S0,scaling=1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.14 phosphorus4--thiophene 1.10 curve: 2.12.14 curve_name: phosphorus4--thiophene curve_x: 1.10 shortname: 2.12.14_1.10_phosphorus4--thiophene geometry: NCIA_D442x10:2.12.14_110 reference_value: -3.516 group: PS tags: "P-S,P1-S0,scaling=1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.14 phosphorus4--thiophene 1.25 curve: 2.12.14 curve_name: phosphorus4--thiophene curve_x: 1.25 shortname: 2.12.14_1.25_phosphorus4--thiophene geometry: NCIA_D442x10:2.12.14_125 reference_value: -2.152 group: PS tags: "P-S,P1-S0,scaling=1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.14 phosphorus4--thiophene 1.50 curve: 2.12.14 curve_name: phosphorus4--thiophene curve_x: 1.50 shortname: 2.12.14_1.50_phosphorus4--thiophene geometry: NCIA_D442x10:2.12.14_150 reference_value: -0.818 group: PS tags: "P-S,P1-S0,scaling=1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.14 phosphorus4--thiophene 2.00 curve: 2.12.14 curve_name: phosphorus4--thiophene curve_x: 2.00 shortname: 2.12.14_2.00_phosphorus4--thiophene geometry: NCIA_D442x10:2.12.14_200 reference_value: -0.151 group: PS tags: "P-S,P1-S0,scaling=2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.15 diphosphene--thiophene 0.80 curve: 2.12.15 curve_name: diphosphene--thiophene curve_x: 0.80 shortname: 2.12.15_0.80_diphosphene--thiophene geometry: NCIA_D442x10:2.12.15_080 reference_value: 2.039 group: PS tags: "P-S,P2-S0,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.15 diphosphene--thiophene 0.85 curve: 2.12.15 curve_name: diphosphene--thiophene curve_x: 0.85 shortname: 2.12.15_0.85_diphosphene--thiophene geometry: NCIA_D442x10:2.12.15_085 reference_value: -0.686 group: PS tags: "P-S,P2-S0,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.15 diphosphene--thiophene 0.90 curve: 2.12.15 curve_name: diphosphene--thiophene curve_x: 0.90 shortname: 2.12.15_0.90_diphosphene--thiophene geometry: NCIA_D442x10:2.12.15_090 reference_value: -2.190 group: PS tags: "P-S,P2-S0,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.15 diphosphene--thiophene 0.95 curve: 2.12.15 curve_name: diphosphene--thiophene curve_x: 0.95 shortname: 2.12.15_0.95_diphosphene--thiophene geometry: NCIA_D442x10:2.12.15_095 reference_value: -2.913 group: PS tags: "P-S,P2-S0,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.15 diphosphene--thiophene 1.00 curve: 2.12.15 curve_name: diphosphene--thiophene curve_x: 1.00 shortname: 2.12.15_1.00_diphosphene--thiophene geometry: NCIA_D442x10:2.12.15_100 reference_value: -3.151 group: PS tags: "P-S,P2-S0,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.15 diphosphene--thiophene 1.05 curve: 2.12.15 curve_name: diphosphene--thiophene curve_x: 1.05 shortname: 2.12.15_1.05_diphosphene--thiophene geometry: NCIA_D442x10:2.12.15_105 reference_value: -3.105 group: PS tags: "P-S,P2-S0,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.15 diphosphene--thiophene 1.10 curve: 2.12.15 curve_name: diphosphene--thiophene curve_x: 1.10 shortname: 2.12.15_1.10_diphosphene--thiophene geometry: NCIA_D442x10:2.12.15_110 reference_value: -2.902 group: PS tags: "P-S,P2-S0,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.15 diphosphene--thiophene 1.25 curve: 2.12.15 curve_name: diphosphene--thiophene curve_x: 1.25 shortname: 2.12.15_1.25_diphosphene--thiophene geometry: NCIA_D442x10:2.12.15_125 reference_value: -2.032 group: PS tags: "P-S,P2-S0,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.15 diphosphene--thiophene 1.50 curve: 2.12.15 curve_name: diphosphene--thiophene curve_x: 1.50 shortname: 2.12.15_1.50_diphosphene--thiophene geometry: NCIA_D442x10:2.12.15_150 reference_value: -0.953 group: PS tags: "P-S,P2-S0,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.15 diphosphene--thiophene 2.00 curve: 2.12.15 curve_name: diphosphene--thiophene curve_x: 2.00 shortname: 2.12.15_2.00_diphosphene--thiophene geometry: NCIA_D442x10:2.12.15_200 reference_value: -0.232 group: PS tags: "P-S,P2-S0,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.16 phosphorine--sulfur 0.80 curve: 2.12.16 curve_name: phosphorine--sulfur curve_x: 0.80 shortname: 2.12.16_0.80_phosphorine--sulfur geometry: NCIA_D442x10:2.12.16_080 reference_value: 6.399 group: PS tags: "P-S,P0-S1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.16 phosphorine--sulfur 0.85 curve: 2.12.16 curve_name: phosphorine--sulfur curve_x: 0.85 shortname: 2.12.16_0.85_phosphorine--sulfur geometry: NCIA_D442x10:2.12.16_085 reference_value: -0.108 group: PS tags: "P-S,P0-S1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.16 phosphorine--sulfur 0.90 curve: 2.12.16 curve_name: phosphorine--sulfur curve_x: 0.90 shortname: 2.12.16_0.90_phosphorine--sulfur geometry: NCIA_D442x10:2.12.16_090 reference_value: -3.459 group: PS tags: "P-S,P0-S1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.16 phosphorine--sulfur 0.95 curve: 2.12.16 curve_name: phosphorine--sulfur curve_x: 0.95 shortname: 2.12.16_0.95_phosphorine--sulfur geometry: NCIA_D442x10:2.12.16_095 reference_value: -4.907 group: PS tags: "P-S,P0-S1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.16 phosphorine--sulfur 1.00 curve: 2.12.16 curve_name: phosphorine--sulfur curve_x: 1.00 shortname: 2.12.16_1.00_phosphorine--sulfur geometry: NCIA_D442x10:2.12.16_100 reference_value: -5.265 group: PS tags: "P-S,P0-S1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.16 phosphorine--sulfur 1.05 curve: 2.12.16 curve_name: phosphorine--sulfur curve_x: 1.05 shortname: 2.12.16_1.05_phosphorine--sulfur geometry: NCIA_D442x10:2.12.16_105 reference_value: -5.046 group: PS tags: "P-S,P0-S1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.16 phosphorine--sulfur 1.10 curve: 2.12.16 curve_name: phosphorine--sulfur curve_x: 1.10 shortname: 2.12.16_1.10_phosphorine--sulfur geometry: NCIA_D442x10:2.12.16_110 reference_value: -4.556 group: PS tags: "P-S,P0-S1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.16 phosphorine--sulfur 1.25 curve: 2.12.16 curve_name: phosphorine--sulfur curve_x: 1.25 shortname: 2.12.16_1.25_phosphorine--sulfur geometry: NCIA_D442x10:2.12.16_125 reference_value: -2.855 group: PS tags: "P-S,P0-S1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.16 phosphorine--sulfur 1.50 curve: 2.12.16 curve_name: phosphorine--sulfur curve_x: 1.50 shortname: 2.12.16_1.50_phosphorine--sulfur geometry: NCIA_D442x10:2.12.16_150 reference_value: -1.143 group: PS tags: "P-S,P0-S1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.16 phosphorine--sulfur 2.00 curve: 2.12.16 curve_name: phosphorine--sulfur curve_x: 2.00 shortname: 2.12.16_2.00_phosphorine--sulfur geometry: NCIA_D442x10:2.12.16_200 reference_value: -0.230 group: PS tags: "P-S,P0-S1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.20 diphosphene--sulfur 0.80 curve: 2.12.20 curve_name: diphosphene--sulfur curve_x: 0.80 shortname: 2.12.20_0.80_diphosphene--sulfur geometry: NCIA_D442x10:2.12.20_080 reference_value: 2.696 group: PS tags: "P-S,P2-S1,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.20 diphosphene--sulfur 0.85 curve: 2.12.20 curve_name: diphosphene--sulfur curve_x: 0.85 shortname: 2.12.20_0.85_diphosphene--sulfur geometry: NCIA_D442x10:2.12.20_085 reference_value: -0.314 group: PS tags: "P-S,P2-S1,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.20 diphosphene--sulfur 0.90 curve: 2.12.20 curve_name: diphosphene--sulfur curve_x: 0.90 shortname: 2.12.20_0.90_diphosphene--sulfur geometry: NCIA_D442x10:2.12.20_090 reference_value: -2.125 group: PS tags: "P-S,P2-S1,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.20 diphosphene--sulfur 0.95 curve: 2.12.20 curve_name: diphosphene--sulfur curve_x: 0.95 shortname: 2.12.20_0.95_diphosphene--sulfur geometry: NCIA_D442x10:2.12.20_095 reference_value: -3.109 group: PS tags: "P-S,P2-S1,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.20 diphosphene--sulfur 1.00 curve: 2.12.20 curve_name: diphosphene--sulfur curve_x: 1.00 shortname: 2.12.20_1.00_diphosphene--sulfur geometry: NCIA_D442x10:2.12.20_100 reference_value: -3.538 group: PS tags: "P-S,P2-S1,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.20 diphosphene--sulfur 1.05 curve: 2.12.20 curve_name: diphosphene--sulfur curve_x: 1.05 shortname: 2.12.20_1.05_diphosphene--sulfur geometry: NCIA_D442x10:2.12.20_105 reference_value: -3.611 group: PS tags: "P-S,P2-S1,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.20 diphosphene--sulfur 1.10 curve: 2.12.20 curve_name: diphosphene--sulfur curve_x: 1.10 shortname: 2.12.20_1.10_diphosphene--sulfur geometry: NCIA_D442x10:2.12.20_110 reference_value: -3.466 group: PS tags: "P-S,P2-S1,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.20 diphosphene--sulfur 1.25 curve: 2.12.20 curve_name: diphosphene--sulfur curve_x: 1.25 shortname: 2.12.20_1.25_diphosphene--sulfur geometry: NCIA_D442x10:2.12.20_125 reference_value: -2.542 group: PS tags: "P-S,P2-S1,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.20 diphosphene--sulfur 1.50 curve: 2.12.20 curve_name: diphosphene--sulfur curve_x: 1.50 shortname: 2.12.20_1.50_diphosphene--sulfur geometry: NCIA_D442x10:2.12.20_150 reference_value: -1.198 group: PS tags: "P-S,P2-S1,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.20 diphosphene--sulfur 2.00 curve: 2.12.20 curve_name: diphosphene--sulfur curve_x: 2.00 shortname: 2.12.20_2.00_diphosphene--sulfur geometry: NCIA_D442x10:2.12.20_200 reference_value: -0.263 group: PS tags: "P-S,P2-S1,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.21 phosphorine--thioacetone 0.80 curve: 2.12.21 curve_name: phosphorine--thioacetone curve_x: 0.80 shortname: 2.12.21_0.80_phosphorine--thioacetone geometry: NCIA_D442x10:2.12.21_080 reference_value: 2.171 group: PS tags: "P-S,P0-S2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.21 phosphorine--thioacetone 0.85 curve: 2.12.21 curve_name: phosphorine--thioacetone curve_x: 0.85 shortname: 2.12.21_0.85_phosphorine--thioacetone geometry: NCIA_D442x10:2.12.21_085 reference_value: -1.476 group: PS tags: "P-S,P0-S2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.21 phosphorine--thioacetone 0.90 curve: 2.12.21 curve_name: phosphorine--thioacetone curve_x: 0.90 shortname: 2.12.21_0.90_phosphorine--thioacetone geometry: NCIA_D442x10:2.12.21_090 reference_value: -3.447 group: PS tags: "P-S,P0-S2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.21 phosphorine--thioacetone 0.95 curve: 2.12.21 curve_name: phosphorine--thioacetone curve_x: 0.95 shortname: 2.12.21_0.95_phosphorine--thioacetone geometry: NCIA_D442x10:2.12.21_095 reference_value: -4.360 group: PS tags: "P-S,P0-S2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.21 phosphorine--thioacetone 1.00 curve: 2.12.21 curve_name: phosphorine--thioacetone curve_x: 1.00 shortname: 2.12.21_1.00_phosphorine--thioacetone geometry: NCIA_D442x10:2.12.21_100 reference_value: -4.631 group: PS tags: "P-S,P0-S2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.21 phosphorine--thioacetone 1.05 curve: 2.12.21 curve_name: phosphorine--thioacetone curve_x: 1.05 shortname: 2.12.21_1.05_phosphorine--thioacetone geometry: NCIA_D442x10:2.12.21_105 reference_value: -4.530 group: PS tags: "P-S,P0-S2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.21 phosphorine--thioacetone 1.10 curve: 2.12.21 curve_name: phosphorine--thioacetone curve_x: 1.10 shortname: 2.12.21_1.10_phosphorine--thioacetone geometry: NCIA_D442x10:2.12.21_110 reference_value: -4.230 group: PS tags: "P-S,P0-S2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.21 phosphorine--thioacetone 1.25 curve: 2.12.21 curve_name: phosphorine--thioacetone curve_x: 1.25 shortname: 2.12.21_1.25_phosphorine--thioacetone geometry: NCIA_D442x10:2.12.21_125 reference_value: -3.019 group: PS tags: "P-S,P0-S2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.21 phosphorine--thioacetone 1.50 curve: 2.12.21 curve_name: phosphorine--thioacetone curve_x: 1.50 shortname: 2.12.21_1.50_phosphorine--thioacetone geometry: NCIA_D442x10:2.12.21_150 reference_value: -1.522 group: PS tags: "P-S,P0-S2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.21 phosphorine--thioacetone 2.00 curve: 2.12.21 curve_name: phosphorine--thioacetone curve_x: 2.00 shortname: 2.12.21_2.00_phosphorine--thioacetone geometry: NCIA_D442x10:2.12.21_200 reference_value: -0.454 group: PS tags: "P-S,P0-S2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.24 diphosphene--trithiane 0.80 curve: 2.12.24 curve_name: diphosphene--trithiane curve_x: 0.80 shortname: 2.12.24_0.80_diphosphene--trithiane geometry: NCIA_D442x10:2.12.24_080 reference_value: 2.640 group: PS tags: "P-S,P2-S2,scaling=0.80,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.24 diphosphene--trithiane 0.85 curve: 2.12.24 curve_name: diphosphene--trithiane curve_x: 0.85 shortname: 2.12.24_0.85_diphosphene--trithiane geometry: NCIA_D442x10:2.12.24_085 reference_value: -0.803 group: PS tags: "P-S,P2-S2,scaling=0.85,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.24 diphosphene--trithiane 0.90 curve: 2.12.24 curve_name: diphosphene--trithiane curve_x: 0.90 shortname: 2.12.24_0.90_diphosphene--trithiane geometry: NCIA_D442x10:2.12.24_090 reference_value: -2.712 group: PS tags: "P-S,P2-S2,scaling=0.90,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.24 diphosphene--trithiane 0.95 curve: 2.12.24 curve_name: diphosphene--trithiane curve_x: 0.95 shortname: 2.12.24_0.95_diphosphene--trithiane geometry: NCIA_D442x10:2.12.24_095 reference_value: -3.635 group: PS tags: "P-S,P2-S2,scaling=0.95,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.24 diphosphene--trithiane 1.00 curve: 2.12.24 curve_name: diphosphene--trithiane curve_x: 1.00 shortname: 2.12.24_1.00_diphosphene--trithiane geometry: NCIA_D442x10:2.12.24_100 reference_value: -3.947 group: PS tags: "P-S,P2-S2,scaling=1.00,equilibrium,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.24 diphosphene--trithiane 1.05 curve: 2.12.24 curve_name: diphosphene--trithiane curve_x: 1.05 shortname: 2.12.24_1.05_diphosphene--trithiane geometry: NCIA_D442x10:2.12.24_105 reference_value: -3.897 group: PS tags: "P-S,P2-S2,scaling=1.05,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.24 diphosphene--trithiane 1.10 curve: 2.12.24 curve_name: diphosphene--trithiane curve_x: 1.10 shortname: 2.12.24_1.10_diphosphene--trithiane geometry: NCIA_D442x10:2.12.24_110 reference_value: -3.650 group: PS tags: "P-S,P2-S2,scaling=1.10,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.24 diphosphene--trithiane 1.25 curve: 2.12.24 curve_name: diphosphene--trithiane curve_x: 1.25 shortname: 2.12.24_1.25_diphosphene--trithiane geometry: NCIA_D442x10:2.12.24_125 reference_value: -2.566 group: PS tags: "P-S,P2-S2,scaling=1.25,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.24 diphosphene--trithiane 1.50 curve: 2.12.24 curve_name: diphosphene--trithiane curve_x: 1.50 shortname: 2.12.24_1.50_diphosphene--trithiane geometry: NCIA_D442x10:2.12.24_150 reference_value: -1.203 group: PS tags: "P-S,P2-S2,scaling=1.50,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.24 diphosphene--trithiane 2.00 curve: 2.12.24 curve_name: diphosphene--trithiane curve_x: 2.00 shortname: 2.12.24_2.00_diphosphene--trithiane geometry: NCIA_D442x10:2.12.24_200 reference_value: -0.290 group: PS tags: "P-S,P2-S2,scaling=2.00,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.02 sulfur--trithiane 0.80 curve: 2.13.02 curve_name: sulfur--trithiane curve_x: 0.80 shortname: 2.13.02_0.80_sulfur--trithiane geometry: NCIA_D442x10:2.13.02_080 reference_value: 8.985 group: PS tags: "S-S,S1-S2,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.02 sulfur--trithiane 0.85 curve: 2.13.02 curve_name: sulfur--trithiane curve_x: 0.85 shortname: 2.13.02_0.85_sulfur--trithiane geometry: NCIA_D442x10:2.13.02_085 reference_value: 1.852 group: PS tags: "S-S,S1-S2,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.02 sulfur--trithiane 0.90 curve: 2.13.02 curve_name: sulfur--trithiane curve_x: 0.90 shortname: 2.13.02_0.90_sulfur--trithiane geometry: NCIA_D442x10:2.13.02_090 reference_value: -1.756 group: PS tags: "S-S,S1-S2,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.02 sulfur--trithiane 0.95 curve: 2.13.02 curve_name: sulfur--trithiane curve_x: 0.95 shortname: 2.13.02_0.95_sulfur--trithiane geometry: NCIA_D442x10:2.13.02_095 reference_value: -3.377 group: PS tags: "S-S,S1-S2,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.02 sulfur--trithiane 1.00 curve: 2.13.02 curve_name: sulfur--trithiane curve_x: 1.00 shortname: 2.13.02_1.00_sulfur--trithiane geometry: NCIA_D442x10:2.13.02_100 reference_value: -3.905 group: PS tags: "S-S,S1-S2,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.02 sulfur--trithiane 1.05 curve: 2.13.02 curve_name: sulfur--trithiane curve_x: 1.05 shortname: 2.13.02_1.05_sulfur--trithiane geometry: NCIA_D442x10:2.13.02_105 reference_value: -3.858 group: PS tags: "S-S,S1-S2,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.02 sulfur--trithiane 1.10 curve: 2.13.02 curve_name: sulfur--trithiane curve_x: 1.10 shortname: 2.13.02_1.10_sulfur--trithiane geometry: NCIA_D442x10:2.13.02_110 reference_value: -3.534 group: PS tags: "S-S,S1-S2,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.02 sulfur--trithiane 1.25 curve: 2.13.02 curve_name: sulfur--trithiane curve_x: 1.25 shortname: 2.13.02_1.25_sulfur--trithiane geometry: NCIA_D442x10:2.13.02_125 reference_value: -2.209 group: PS tags: "S-S,S1-S2,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.02 sulfur--trithiane 1.50 curve: 2.13.02 curve_name: sulfur--trithiane curve_x: 1.50 shortname: 2.13.02_1.50_sulfur--trithiane geometry: NCIA_D442x10:2.13.02_150 reference_value: -0.798 group: PS tags: "S-S,S1-S2,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.02 sulfur--trithiane 2.00 curve: 2.13.02 curve_name: sulfur--trithiane curve_x: 2.00 shortname: 2.13.02_2.00_sulfur--trithiane geometry: NCIA_D442x10:2.13.02_200 reference_value: -0.098 group: PS tags: "S-S,S1-S2,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.08 trithiane--trithiane 0.80 curve: 2.13.08 curve_name: trithiane--trithiane curve_x: 0.80 shortname: 2.13.08_0.80_trithiane--trithiane geometry: NCIA_D442x10:2.13.08_080 reference_value: 1.279 group: PS tags: "S-S,S2-S2,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.08 trithiane--trithiane 0.85 curve: 2.13.08 curve_name: trithiane--trithiane curve_x: 0.85 shortname: 2.13.08_0.85_trithiane--trithiane geometry: NCIA_D442x10:2.13.08_085 reference_value: -3.320 group: PS tags: "S-S,S2-S2,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.08 trithiane--trithiane 0.90 curve: 2.13.08 curve_name: trithiane--trithiane curve_x: 0.90 shortname: 2.13.08_0.90_trithiane--trithiane geometry: NCIA_D442x10:2.13.08_090 reference_value: -5.763 group: PS tags: "S-S,S2-S2,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.08 trithiane--trithiane 0.95 curve: 2.13.08 curve_name: trithiane--trithiane curve_x: 0.95 shortname: 2.13.08_0.95_trithiane--trithiane geometry: NCIA_D442x10:2.13.08_095 reference_value: -6.817 group: PS tags: "S-S,S2-S2,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.08 trithiane--trithiane 1.00 curve: 2.13.08 curve_name: trithiane--trithiane curve_x: 1.00 shortname: 2.13.08_1.00_trithiane--trithiane geometry: NCIA_D442x10:2.13.08_100 reference_value: -7.018 group: PS tags: "S-S,S2-S2,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.08 trithiane--trithiane 1.05 curve: 2.13.08 curve_name: trithiane--trithiane curve_x: 1.05 shortname: 2.13.08_1.05_trithiane--trithiane geometry: NCIA_D442x10:2.13.08_105 reference_value: -6.731 group: PS tags: "S-S,S2-S2,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.08 trithiane--trithiane 1.10 curve: 2.13.08 curve_name: trithiane--trithiane curve_x: 1.10 shortname: 2.13.08_1.10_trithiane--trithiane geometry: NCIA_D442x10:2.13.08_110 reference_value: -6.191 group: PS tags: "S-S,S2-S2,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.08 trithiane--trithiane 1.25 curve: 2.13.08 curve_name: trithiane--trithiane curve_x: 1.25 shortname: 2.13.08_1.25_trithiane--trithiane geometry: NCIA_D442x10:2.13.08_125 reference_value: -4.252 group: PS tags: "S-S,S2-S2,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.08 trithiane--trithiane 1.50 curve: 2.13.08 curve_name: trithiane--trithiane curve_x: 1.50 shortname: 2.13.08_1.50_trithiane--trithiane geometry: NCIA_D442x10:2.13.08_150 reference_value: -2.013 group: PS tags: "S-S,S2-S2,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.08 trithiane--trithiane 2.00 curve: 2.13.08 curve_name: trithiane--trithiane curve_x: 2.00 shortname: 2.13.08_2.00_trithiane--trithiane geometry: NCIA_D442x10:2.13.08_200 reference_value: -0.533 group: PS tags: "S-S,S2-S2,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.11 thiophene--thiophene 0.80 curve: 2.13.11 curve_name: thiophene--thiophene curve_x: 0.80 shortname: 2.13.11_0.80_thiophene--thiophene geometry: NCIA_D442x10:2.13.11_080 reference_value: 0.989 group: PS tags: "S-S,S0-S0,scaling=0.80,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.11 thiophene--thiophene 0.85 curve: 2.13.11 curve_name: thiophene--thiophene curve_x: 0.85 shortname: 2.13.11_0.85_thiophene--thiophene geometry: NCIA_D442x10:2.13.11_085 reference_value: -1.526 group: PS tags: "S-S,S0-S0,scaling=0.85,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.11 thiophene--thiophene 0.90 curve: 2.13.11 curve_name: thiophene--thiophene curve_x: 0.90 shortname: 2.13.11_0.90_thiophene--thiophene geometry: NCIA_D442x10:2.13.11_090 reference_value: -2.855 group: PS tags: "S-S,S0-S0,scaling=0.90,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.11 thiophene--thiophene 0.95 curve: 2.13.11 curve_name: thiophene--thiophene curve_x: 0.95 shortname: 2.13.11_0.95_thiophene--thiophene geometry: NCIA_D442x10:2.13.11_095 reference_value: -3.439 group: PS tags: "S-S,S0-S0,scaling=0.95,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.11 thiophene--thiophene 1.00 curve: 2.13.11 curve_name: thiophene--thiophene curve_x: 1.00 shortname: 2.13.11_1.00_thiophene--thiophene geometry: NCIA_D442x10:2.13.11_100 reference_value: -3.575 group: PS tags: "S-S,S0-S0,scaling=1.00,equilibrium,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.11 thiophene--thiophene 1.05 curve: 2.13.11 curve_name: thiophene--thiophene curve_x: 1.05 shortname: 2.13.11_1.05_thiophene--thiophene geometry: NCIA_D442x10:2.13.11_105 reference_value: -3.454 group: PS tags: "S-S,S0-S0,scaling=1.05,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.11 thiophene--thiophene 1.10 curve: 2.13.11 curve_name: thiophene--thiophene curve_x: 1.10 shortname: 2.13.11_1.10_thiophene--thiophene geometry: NCIA_D442x10:2.13.11_110 reference_value: -3.198 group: PS tags: "S-S,S0-S0,scaling=1.10,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.11 thiophene--thiophene 1.25 curve: 2.13.11 curve_name: thiophene--thiophene curve_x: 1.25 shortname: 2.13.11_1.25_thiophene--thiophene geometry: NCIA_D442x10:2.13.11_125 reference_value: -2.246 group: PS tags: "S-S,S0-S0,scaling=1.25,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.11 thiophene--thiophene 1.50 curve: 2.13.11 curve_name: thiophene--thiophene curve_x: 1.50 shortname: 2.13.11_1.50_thiophene--thiophene geometry: NCIA_D442x10:2.13.11_150 reference_value: -1.109 group: PS tags: "S-S,S0-S0,scaling=1.50,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.11 thiophene--thiophene 2.00 curve: 2.13.11 curve_name: thiophene--thiophene curve_x: 2.00 shortname: 2.13.11_2.00_thiophene--thiophene geometry: NCIA_D442x10:2.13.11_200 reference_value: -0.308 group: PS tags: "S-S,S0-S0,scaling=2.00,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.14 thiophene--sulfur 0.80 curve: 2.13.14 curve_name: thiophene--sulfur curve_x: 0.80 shortname: 2.13.14_0.80_thiophene--sulfur geometry: NCIA_D442x10:2.13.14_080 reference_value: 6.016 group: PS tags: "S-S,S0-S1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.14 thiophene--sulfur 0.85 curve: 2.13.14 curve_name: thiophene--sulfur curve_x: 0.85 shortname: 2.13.14_0.85_thiophene--sulfur geometry: NCIA_D442x10:2.13.14_085 reference_value: -0.090 group: PS tags: "S-S,S0-S1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.14 thiophene--sulfur 0.90 curve: 2.13.14 curve_name: thiophene--sulfur curve_x: 0.90 shortname: 2.13.14_0.90_thiophene--sulfur geometry: NCIA_D442x10:2.13.14_090 reference_value: -3.223 group: PS tags: "S-S,S0-S1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.14 thiophene--sulfur 0.95 curve: 2.13.14 curve_name: thiophene--sulfur curve_x: 0.95 shortname: 2.13.14_0.95_thiophene--sulfur geometry: NCIA_D442x10:2.13.14_095 reference_value: -4.572 group: PS tags: "S-S,S0-S1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.14 thiophene--sulfur 1.00 curve: 2.13.14 curve_name: thiophene--sulfur curve_x: 1.00 shortname: 2.13.14_1.00_thiophene--sulfur geometry: NCIA_D442x10:2.13.14_100 reference_value: -4.905 group: PS tags: "S-S,S0-S1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.14 thiophene--sulfur 1.05 curve: 2.13.14 curve_name: thiophene--sulfur curve_x: 1.05 shortname: 2.13.14_1.05_thiophene--sulfur geometry: NCIA_D442x10:2.13.14_105 reference_value: -4.699 group: PS tags: "S-S,S0-S1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.14 thiophene--sulfur 1.10 curve: 2.13.14 curve_name: thiophene--sulfur curve_x: 1.10 shortname: 2.13.14_1.10_thiophene--sulfur geometry: NCIA_D442x10:2.13.14_110 reference_value: -4.241 group: PS tags: "S-S,S0-S1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.14 thiophene--sulfur 1.25 curve: 2.13.14 curve_name: thiophene--sulfur curve_x: 1.25 shortname: 2.13.14_1.25_thiophene--sulfur geometry: NCIA_D442x10:2.13.14_125 reference_value: -2.653 group: PS tags: "S-S,S0-S1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.14 thiophene--sulfur 1.50 curve: 2.13.14 curve_name: thiophene--sulfur curve_x: 1.50 shortname: 2.13.14_1.50_thiophene--sulfur geometry: NCIA_D442x10:2.13.14_150 reference_value: -1.059 group: PS tags: "S-S,S0-S1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.14 thiophene--sulfur 2.00 curve: 2.13.14 curve_name: thiophene--sulfur curve_x: 2.00 shortname: 2.13.14_2.00_thiophene--sulfur geometry: NCIA_D442x10:2.13.14_200 reference_value: -0.212 group: PS tags: "S-S,S0-S1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.16 dimethyldisulfide--dithiethane 0.80 curve: 2.13.16 curve_name: dimethyldisulfide--dithiethane curve_x: 0.80 shortname: 2.13.16_0.80_dimethyldisulfide--dithiethane geometry: NCIA_D442x10:2.13.16_080 reference_value: 3.666 group: PS tags: "S-S,S1-S1,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.16 dimethyldisulfide--dithiethane 0.85 curve: 2.13.16 curve_name: dimethyldisulfide--dithiethane curve_x: 0.85 shortname: 2.13.16_0.85_dimethyldisulfide--dithiethane geometry: NCIA_D442x10:2.13.16_085 reference_value: -0.719 group: PS tags: "S-S,S1-S1,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.16 dimethyldisulfide--dithiethane 0.90 curve: 2.13.16 curve_name: dimethyldisulfide--dithiethane curve_x: 0.90 shortname: 2.13.16_0.90_dimethyldisulfide--dithiethane geometry: NCIA_D442x10:2.13.16_090 reference_value: -3.077 group: PS tags: "S-S,S1-S1,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.16 dimethyldisulfide--dithiethane 0.95 curve: 2.13.16 curve_name: dimethyldisulfide--dithiethane curve_x: 0.95 shortname: 2.13.16_0.95_dimethyldisulfide--dithiethane geometry: NCIA_D442x10:2.13.16_095 reference_value: -4.166 group: PS tags: "S-S,S1-S1,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.16 dimethyldisulfide--dithiethane 1.00 curve: 2.13.16 curve_name: dimethyldisulfide--dithiethane curve_x: 1.00 shortname: 2.13.16_1.00_dimethyldisulfide--dithiethane geometry: NCIA_D442x10:2.13.16_100 reference_value: -4.493 group: PS tags: "S-S,S1-S1,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.16 dimethyldisulfide--dithiethane 1.05 curve: 2.13.16 curve_name: dimethyldisulfide--dithiethane curve_x: 1.05 shortname: 2.13.16_1.05_dimethyldisulfide--dithiethane geometry: NCIA_D442x10:2.13.16_105 reference_value: -4.384 group: PS tags: "S-S,S1-S1,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.16 dimethyldisulfide--dithiethane 1.10 curve: 2.13.16 curve_name: dimethyldisulfide--dithiethane curve_x: 1.10 shortname: 2.13.16_1.10_dimethyldisulfide--dithiethane geometry: NCIA_D442x10:2.13.16_110 reference_value: -4.051 group: PS tags: "S-S,S1-S1,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.16 dimethyldisulfide--dithiethane 1.25 curve: 2.13.16 curve_name: dimethyldisulfide--dithiethane curve_x: 1.25 shortname: 2.13.16_1.25_dimethyldisulfide--dithiethane geometry: NCIA_D442x10:2.13.16_125 reference_value: -2.725 group: PS tags: "S-S,S1-S1,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.16 dimethyldisulfide--dithiethane 1.50 curve: 2.13.16 curve_name: dimethyldisulfide--dithiethane curve_x: 1.50 shortname: 2.13.16_1.50_dimethyldisulfide--dithiethane geometry: NCIA_D442x10:2.13.16_150 reference_value: -1.190 group: PS tags: "S-S,S1-S1,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.16 dimethyldisulfide--dithiethane 2.00 curve: 2.13.16 curve_name: dimethyldisulfide--dithiethane curve_x: 2.00 shortname: 2.13.16_2.00_dimethyldisulfide--dithiethane geometry: NCIA_D442x10:2.13.16_200 reference_value: -0.248 group: PS tags: "S-S,S1-S1,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.20 thiophene--carbondisulfide 0.80 curve: 2.13.20 curve_name: thiophene--carbondisulfide curve_x: 0.80 shortname: 2.13.20_0.80_thiophene--carbondisulfide geometry: NCIA_D442x10:2.13.20_080 reference_value: 4.430 group: PS tags: "S-S,S0-S2,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.20 thiophene--carbondisulfide 0.85 curve: 2.13.20 curve_name: thiophene--carbondisulfide curve_x: 0.85 shortname: 2.13.20_0.85_thiophene--carbondisulfide geometry: NCIA_D442x10:2.13.20_085 reference_value: 0.259 group: PS tags: "S-S,S0-S2,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.20 thiophene--carbondisulfide 0.90 curve: 2.13.20 curve_name: thiophene--carbondisulfide curve_x: 0.90 shortname: 2.13.20_0.90_thiophene--carbondisulfide geometry: NCIA_D442x10:2.13.20_090 reference_value: -1.783 group: PS tags: "S-S,S0-S2,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.20 thiophene--carbondisulfide 0.95 curve: 2.13.20 curve_name: thiophene--carbondisulfide curve_x: 0.95 shortname: 2.13.20_0.95_thiophene--carbondisulfide geometry: NCIA_D442x10:2.13.20_095 reference_value: -2.606 group: PS tags: "S-S,S0-S2,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.20 thiophene--carbondisulfide 1.00 curve: 2.13.20 curve_name: thiophene--carbondisulfide curve_x: 1.00 shortname: 2.13.20_1.00_thiophene--carbondisulfide geometry: NCIA_D442x10:2.13.20_100 reference_value: -2.774 group: PS tags: "S-S,S0-S2,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.20 thiophene--carbondisulfide 1.05 curve: 2.13.20 curve_name: thiophene--carbondisulfide curve_x: 1.05 shortname: 2.13.20_1.05_thiophene--carbondisulfide geometry: NCIA_D442x10:2.13.20_105 reference_value: -2.617 group: PS tags: "S-S,S0-S2,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.20 thiophene--carbondisulfide 1.10 curve: 2.13.20 curve_name: thiophene--carbondisulfide curve_x: 1.10 shortname: 2.13.20_1.10_thiophene--carbondisulfide geometry: NCIA_D442x10:2.13.20_110 reference_value: -2.324 group: PS tags: "S-S,S0-S2,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.20 thiophene--carbondisulfide 1.25 curve: 2.13.20 curve_name: thiophene--carbondisulfide curve_x: 1.25 shortname: 2.13.20_1.25_thiophene--carbondisulfide geometry: NCIA_D442x10:2.13.20_125 reference_value: -1.400 group: PS tags: "S-S,S0-S2,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.20 thiophene--carbondisulfide 1.50 curve: 2.13.20 curve_name: thiophene--carbondisulfide curve_x: 1.50 shortname: 2.13.20_1.50_thiophene--carbondisulfide geometry: NCIA_D442x10:2.13.20_150 reference_value: -0.558 group: PS tags: "S-S,S0-S2,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.20 thiophene--carbondisulfide 2.00 curve: 2.13.20 curve_name: thiophene--carbondisulfide curve_x: 2.00 shortname: 2.13.20_2.00_thiophene--carbondisulfide geometry: NCIA_D442x10:2.13.20_200 reference_value: -0.122 group: PS tags: "S-S,S0-S2,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01.04 hydrogen--tetrafluoromethane 0.80 curve: 3.01.04 curve_name: hydrogen--tetrafluoromethane curve_x: 0.80 shortname: 3.01.04_0.80_hydrogen--tetrafluoromethane geometry: NCIA_D442x10:3.01.04_080 reference_value: 0.438 group: Halogens tags: "H-F,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01.04 hydrogen--tetrafluoromethane 0.85 curve: 3.01.04 curve_name: hydrogen--tetrafluoromethane curve_x: 0.85 shortname: 3.01.04_0.85_hydrogen--tetrafluoromethane geometry: NCIA_D442x10:3.01.04_085 reference_value: -0.042 group: Halogens tags: "H-F,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01.04 hydrogen--tetrafluoromethane 0.90 curve: 3.01.04 curve_name: hydrogen--tetrafluoromethane curve_x: 0.90 shortname: 3.01.04_0.90_hydrogen--tetrafluoromethane geometry: NCIA_D442x10:3.01.04_090 reference_value: -0.267 group: Halogens tags: "H-F,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01.04 hydrogen--tetrafluoromethane 0.95 curve: 3.01.04 curve_name: hydrogen--tetrafluoromethane curve_x: 0.95 shortname: 3.01.04_0.95_hydrogen--tetrafluoromethane geometry: NCIA_D442x10:3.01.04_095 reference_value: -0.349 group: Halogens tags: "H-F,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01.04 hydrogen--tetrafluoromethane 1.00 curve: 3.01.04 curve_name: hydrogen--tetrafluoromethane curve_x: 1.00 shortname: 3.01.04_1.00_hydrogen--tetrafluoromethane geometry: NCIA_D442x10:3.01.04_100 reference_value: -0.357 group: Halogens tags: "H-F,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01.04 hydrogen--tetrafluoromethane 1.05 curve: 3.01.04 curve_name: hydrogen--tetrafluoromethane curve_x: 1.05 shortname: 3.01.04_1.05_hydrogen--tetrafluoromethane geometry: NCIA_D442x10:3.01.04_105 reference_value: -0.329 group: Halogens tags: "H-F,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01.04 hydrogen--tetrafluoromethane 1.10 curve: 3.01.04 curve_name: hydrogen--tetrafluoromethane curve_x: 1.10 shortname: 3.01.04_1.10_hydrogen--tetrafluoromethane geometry: NCIA_D442x10:3.01.04_110 reference_value: -0.287 group: Halogens tags: "H-F,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01.04 hydrogen--tetrafluoromethane 1.25 curve: 3.01.04 curve_name: hydrogen--tetrafluoromethane curve_x: 1.25 shortname: 3.01.04_1.25_hydrogen--tetrafluoromethane geometry: NCIA_D442x10:3.01.04_125 reference_value: -0.166 group: Halogens tags: "H-F,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01.04 hydrogen--tetrafluoromethane 1.50 curve: 3.01.04 curve_name: hydrogen--tetrafluoromethane curve_x: 1.50 shortname: 3.01.04_1.50_hydrogen--tetrafluoromethane geometry: NCIA_D442x10:3.01.04_150 reference_value: -0.061 group: Halogens tags: "H-F,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01.04 hydrogen--tetrafluoromethane 2.00 curve: 3.01.04 curve_name: hydrogen--tetrafluoromethane curve_x: 2.00 shortname: 3.01.04_2.00_hydrogen--tetrafluoromethane geometry: NCIA_D442x10:3.01.04_200 reference_value: -0.012 group: Halogens tags: "H-F,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02.04 hydrogen--tetrachloromethane 0.80 curve: 3.02.04 curve_name: hydrogen--tetrachloromethane curve_x: 0.80 shortname: 3.02.04_0.80_hydrogen--tetrachloromethane geometry: NCIA_D442x10:3.02.04_080 reference_value: 0.592 group: Halogens tags: "H-Cl,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02.04 hydrogen--tetrachloromethane 0.85 curve: 3.02.04 curve_name: hydrogen--tetrachloromethane curve_x: 0.85 shortname: 3.02.04_0.85_hydrogen--tetrachloromethane geometry: NCIA_D442x10:3.02.04_085 reference_value: 0.017 group: Halogens tags: "H-Cl,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02.04 hydrogen--tetrachloromethane 0.90 curve: 3.02.04 curve_name: hydrogen--tetrachloromethane curve_x: 0.90 shortname: 3.02.04_0.90_hydrogen--tetrachloromethane geometry: NCIA_D442x10:3.02.04_090 reference_value: -0.291 group: Halogens tags: "H-Cl,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02.04 hydrogen--tetrachloromethane 0.95 curve: 3.02.04 curve_name: hydrogen--tetrachloromethane curve_x: 0.95 shortname: 3.02.04_0.95_hydrogen--tetrachloromethane geometry: NCIA_D442x10:3.02.04_095 reference_value: -0.433 group: Halogens tags: "H-Cl,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02.04 hydrogen--tetrachloromethane 1.00 curve: 3.02.04 curve_name: hydrogen--tetrachloromethane curve_x: 1.00 shortname: 3.02.04_1.00_hydrogen--tetrachloromethane geometry: NCIA_D442x10:3.02.04_100 reference_value: -0.476 group: Halogens tags: "H-Cl,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02.04 hydrogen--tetrachloromethane 1.05 curve: 3.02.04 curve_name: hydrogen--tetrachloromethane curve_x: 1.05 shortname: 3.02.04_1.05_hydrogen--tetrachloromethane geometry: NCIA_D442x10:3.02.04_105 reference_value: -0.464 group: Halogens tags: "H-Cl,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02.04 hydrogen--tetrachloromethane 1.10 curve: 3.02.04 curve_name: hydrogen--tetrachloromethane curve_x: 1.10 shortname: 3.02.04_1.10_hydrogen--tetrachloromethane geometry: NCIA_D442x10:3.02.04_110 reference_value: -0.426 group: Halogens tags: "H-Cl,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02.04 hydrogen--tetrachloromethane 1.25 curve: 3.02.04 curve_name: hydrogen--tetrachloromethane curve_x: 1.25 shortname: 3.02.04_1.25_hydrogen--tetrachloromethane geometry: NCIA_D442x10:3.02.04_125 reference_value: -0.276 group: Halogens tags: "H-Cl,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02.04 hydrogen--tetrachloromethane 1.50 curve: 3.02.04 curve_name: hydrogen--tetrachloromethane curve_x: 1.50 shortname: 3.02.04_1.50_hydrogen--tetrachloromethane geometry: NCIA_D442x10:3.02.04_150 reference_value: -0.116 group: Halogens tags: "H-Cl,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02.04 hydrogen--tetrachloromethane 2.00 curve: 3.02.04 curve_name: hydrogen--tetrachloromethane curve_x: 2.00 shortname: 3.02.04_2.00_hydrogen--tetrachloromethane geometry: NCIA_D442x10:3.02.04_200 reference_value: -0.025 group: Halogens tags: "H-Cl,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03.03 hydrogen--dibromomethane 0.80 curve: 3.03.03 curve_name: hydrogen--dibromomethane curve_x: 0.80 shortname: 3.03.03_0.80_hydrogen--dibromomethane geometry: NCIA_D442x10:3.03.03_080 reference_value: 0.126 group: Halogens tags: "H-Br,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03.03 hydrogen--dibromomethane 0.85 curve: 3.03.03 curve_name: hydrogen--dibromomethane curve_x: 0.85 shortname: 3.03.03_0.85_hydrogen--dibromomethane geometry: NCIA_D442x10:3.03.03_085 reference_value: -0.373 group: Halogens tags: "H-Br,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03.03 hydrogen--dibromomethane 0.90 curve: 3.03.03 curve_name: hydrogen--dibromomethane curve_x: 0.90 shortname: 3.03.03_0.90_hydrogen--dibromomethane geometry: NCIA_D442x10:3.03.03_090 reference_value: -0.649 group: Halogens tags: "H-Br,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03.03 hydrogen--dibromomethane 0.95 curve: 3.03.03 curve_name: hydrogen--dibromomethane curve_x: 0.95 shortname: 3.03.03_0.95_hydrogen--dibromomethane geometry: NCIA_D442x10:3.03.03_095 reference_value: -0.776 group: Halogens tags: "H-Br,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03.03 hydrogen--dibromomethane 1.00 curve: 3.03.03 curve_name: hydrogen--dibromomethane curve_x: 1.00 shortname: 3.03.03_1.00_hydrogen--dibromomethane geometry: NCIA_D442x10:3.03.03_100 reference_value: -0.810 group: Halogens tags: "H-Br,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03.03 hydrogen--dibromomethane 1.05 curve: 3.03.03 curve_name: hydrogen--dibromomethane curve_x: 1.05 shortname: 3.03.03_1.05_hydrogen--dibromomethane geometry: NCIA_D442x10:3.03.03_105 reference_value: -0.788 group: Halogens tags: "H-Br,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03.03 hydrogen--dibromomethane 1.10 curve: 3.03.03 curve_name: hydrogen--dibromomethane curve_x: 1.10 shortname: 3.03.03_1.10_hydrogen--dibromomethane geometry: NCIA_D442x10:3.03.03_110 reference_value: -0.734 group: Halogens tags: "H-Br,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03.03 hydrogen--dibromomethane 1.25 curve: 3.03.03 curve_name: hydrogen--dibromomethane curve_x: 1.25 shortname: 3.03.03_1.25_hydrogen--dibromomethane geometry: NCIA_D442x10:3.03.03_125 reference_value: -0.520 group: Halogens tags: "H-Br,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03.03 hydrogen--dibromomethane 1.50 curve: 3.03.03 curve_name: hydrogen--dibromomethane curve_x: 1.50 shortname: 3.03.03_1.50_hydrogen--dibromomethane geometry: NCIA_D442x10:3.03.03_150 reference_value: -0.251 group: Halogens tags: "H-Br,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03.03 hydrogen--dibromomethane 2.00 curve: 3.03.03 curve_name: hydrogen--dibromomethane curve_x: 2.00 shortname: 3.03.03_2.00_hydrogen--dibromomethane geometry: NCIA_D442x10:3.03.03_200 reference_value: -0.062 group: Halogens tags: "H-Br,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04.02 hydrogen--diiodomethane 0.80 curve: 3.04.02 curve_name: hydrogen--diiodomethane curve_x: 0.80 shortname: 3.04.02_0.80_hydrogen--diiodomethane geometry: NCIA_D442x10:3.04.02_080 reference_value: 1.421 group: Halogens tags: "H-I,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04.02 hydrogen--diiodomethane 0.85 curve: 3.04.02 curve_name: hydrogen--diiodomethane curve_x: 0.85 shortname: 3.04.02_0.85_hydrogen--diiodomethane geometry: NCIA_D442x10:3.04.02_085 reference_value: 0.327 group: Halogens tags: "H-I,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04.02 hydrogen--diiodomethane 0.90 curve: 3.04.02 curve_name: hydrogen--diiodomethane curve_x: 0.90 shortname: 3.04.02_0.90_hydrogen--diiodomethane geometry: NCIA_D442x10:3.04.02_090 reference_value: -0.223 group: Halogens tags: "H-I,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04.02 hydrogen--diiodomethane 0.95 curve: 3.04.02 curve_name: hydrogen--diiodomethane curve_x: 0.95 shortname: 3.04.02_0.95_hydrogen--diiodomethane geometry: NCIA_D442x10:3.04.02_095 reference_value: -0.461 group: Halogens tags: "H-I,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04.02 hydrogen--diiodomethane 1.00 curve: 3.04.02 curve_name: hydrogen--diiodomethane curve_x: 1.00 shortname: 3.04.02_1.00_hydrogen--diiodomethane geometry: NCIA_D442x10:3.04.02_100 reference_value: -0.528 group: Halogens tags: "H-I,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04.02 hydrogen--diiodomethane 1.05 curve: 3.04.02 curve_name: hydrogen--diiodomethane curve_x: 1.05 shortname: 3.04.02_1.05_hydrogen--diiodomethane geometry: NCIA_D442x10:3.04.02_105 reference_value: -0.511 group: Halogens tags: "H-I,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04.02 hydrogen--diiodomethane 1.10 curve: 3.04.02 curve_name: hydrogen--diiodomethane curve_x: 1.10 shortname: 3.04.02_1.10_hydrogen--diiodomethane geometry: NCIA_D442x10:3.04.02_110 reference_value: -0.456 group: Halogens tags: "H-I,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04.02 hydrogen--diiodomethane 1.25 curve: 3.04.02 curve_name: hydrogen--diiodomethane curve_x: 1.25 shortname: 3.04.02_1.25_hydrogen--diiodomethane geometry: NCIA_D442x10:3.04.02_125 reference_value: -0.267 group: Halogens tags: "H-I,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04.02 hydrogen--diiodomethane 1.50 curve: 3.04.02 curve_name: hydrogen--diiodomethane curve_x: 1.50 shortname: 3.04.02_1.50_hydrogen--diiodomethane geometry: NCIA_D442x10:3.04.02_150 reference_value: -0.096 group: Halogens tags: "H-I,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04.02 hydrogen--diiodomethane 2.00 curve: 3.04.02 curve_name: hydrogen--diiodomethane curve_x: 2.00 shortname: 3.04.02_2.00_hydrogen--diiodomethane geometry: NCIA_D442x10:3.04.02_200 reference_value: -0.018 group: Halogens tags: "H-I,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.01 butane--hexafluorobenzene 0.80 curve: 3.05.01 curve_name: butane--hexafluorobenzene curve_x: 0.80 shortname: 3.05.01_0.80_butane--hexafluorobenzene geometry: NCIA_D442x10:3.05.01_080 reference_value: 1.892 group: Halogens tags: "C-F,C1-F,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.01 butane--hexafluorobenzene 0.85 curve: 3.05.01 curve_name: butane--hexafluorobenzene curve_x: 0.85 shortname: 3.05.01_0.85_butane--hexafluorobenzene geometry: NCIA_D442x10:3.05.01_085 reference_value: -1.663 group: Halogens tags: "C-F,C1-F,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.01 butane--hexafluorobenzene 0.90 curve: 3.05.01 curve_name: butane--hexafluorobenzene curve_x: 0.90 shortname: 3.05.01_0.90_butane--hexafluorobenzene geometry: NCIA_D442x10:3.05.01_090 reference_value: -3.406 group: Halogens tags: "C-F,C1-F,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.01 butane--hexafluorobenzene 0.95 curve: 3.05.01 curve_name: butane--hexafluorobenzene curve_x: 0.95 shortname: 3.05.01_0.95_butane--hexafluorobenzene geometry: NCIA_D442x10:3.05.01_095 reference_value: -4.079 group: Halogens tags: "C-F,C1-F,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.01 butane--hexafluorobenzene 1.00 curve: 3.05.01 curve_name: butane--hexafluorobenzene curve_x: 1.00 shortname: 3.05.01_1.00_butane--hexafluorobenzene geometry: NCIA_D442x10:3.05.01_100 reference_value: -4.149 group: Halogens tags: "C-F,C1-F,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.01 butane--hexafluorobenzene 1.05 curve: 3.05.01 curve_name: butane--hexafluorobenzene curve_x: 1.05 shortname: 3.05.01_1.05_butane--hexafluorobenzene geometry: NCIA_D442x10:3.05.01_105 reference_value: -3.903 group: Halogens tags: "C-F,C1-F,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.01 butane--hexafluorobenzene 1.10 curve: 3.05.01 curve_name: butane--hexafluorobenzene curve_x: 1.10 shortname: 3.05.01_1.10_butane--hexafluorobenzene geometry: NCIA_D442x10:3.05.01_110 reference_value: -3.513 group: Halogens tags: "C-F,C1-F,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.01 butane--hexafluorobenzene 1.25 curve: 3.05.01 curve_name: butane--hexafluorobenzene curve_x: 1.25 shortname: 3.05.01_1.25_butane--hexafluorobenzene geometry: NCIA_D442x10:3.05.01_125 reference_value: -2.257 group: Halogens tags: "C-F,C1-F,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.01 butane--hexafluorobenzene 1.50 curve: 3.05.01 curve_name: butane--hexafluorobenzene curve_x: 1.50 shortname: 3.05.01_1.50_butane--hexafluorobenzene geometry: NCIA_D442x10:3.05.01_150 reference_value: -0.966 group: Halogens tags: "C-F,C1-F,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.01 butane--hexafluorobenzene 2.00 curve: 3.05.01 curve_name: butane--hexafluorobenzene curve_x: 2.00 shortname: 3.05.01_2.00_butane--hexafluorobenzene geometry: NCIA_D442x10:3.05.01_200 reference_value: -0.211 group: Halogens tags: "C-F,C1-F,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.04 neohexane--tetrafluoromethane 0.80 curve: 3.05.04 curve_name: neohexane--tetrafluoromethane curve_x: 0.80 shortname: 3.05.04_0.80_neohexane--tetrafluoromethane geometry: NCIA_D442x10:3.05.04_080 reference_value: 0.482 group: Halogens tags: "C-F,C1n-F,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.04 neohexane--tetrafluoromethane 0.85 curve: 3.05.04 curve_name: neohexane--tetrafluoromethane curve_x: 0.85 shortname: 3.05.04_0.85_neohexane--tetrafluoromethane geometry: NCIA_D442x10:3.05.04_085 reference_value: -0.487 group: Halogens tags: "C-F,C1n-F,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.04 neohexane--tetrafluoromethane 0.90 curve: 3.05.04 curve_name: neohexane--tetrafluoromethane curve_x: 0.90 shortname: 3.05.04_0.90_neohexane--tetrafluoromethane geometry: NCIA_D442x10:3.05.04_090 reference_value: -0.968 group: Halogens tags: "C-F,C1n-F,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.04 neohexane--tetrafluoromethane 0.95 curve: 3.05.04 curve_name: neohexane--tetrafluoromethane curve_x: 0.95 shortname: 3.05.04_0.95_neohexane--tetrafluoromethane geometry: NCIA_D442x10:3.05.04_095 reference_value: -1.159 group: Halogens tags: "C-F,C1n-F,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.04 neohexane--tetrafluoromethane 1.00 curve: 3.05.04 curve_name: neohexane--tetrafluoromethane curve_x: 1.00 shortname: 3.05.04_1.00_neohexane--tetrafluoromethane geometry: NCIA_D442x10:3.05.04_100 reference_value: -1.183 group: Halogens tags: "C-F,C1n-F,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.04 neohexane--tetrafluoromethane 1.05 curve: 3.05.04 curve_name: neohexane--tetrafluoromethane curve_x: 1.05 shortname: 3.05.04_1.05_neohexane--tetrafluoromethane geometry: NCIA_D442x10:3.05.04_105 reference_value: -1.119 group: Halogens tags: "C-F,C1n-F,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.04 neohexane--tetrafluoromethane 1.10 curve: 3.05.04 curve_name: neohexane--tetrafluoromethane curve_x: 1.10 shortname: 3.05.04_1.10_neohexane--tetrafluoromethane geometry: NCIA_D442x10:3.05.04_110 reference_value: -1.013 group: Halogens tags: "C-F,C1n-F,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.04 neohexane--tetrafluoromethane 1.25 curve: 3.05.04 curve_name: neohexane--tetrafluoromethane curve_x: 1.25 shortname: 3.05.04_1.25_neohexane--tetrafluoromethane geometry: NCIA_D442x10:3.05.04_125 reference_value: -0.665 group: Halogens tags: "C-F,C1n-F,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.04 neohexane--tetrafluoromethane 1.50 curve: 3.05.04 curve_name: neohexane--tetrafluoromethane curve_x: 1.50 shortname: 3.05.04_1.50_neohexane--tetrafluoromethane geometry: NCIA_D442x10:3.05.04_150 reference_value: -0.298 group: Halogens tags: "C-F,C1n-F,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.04 neohexane--tetrafluoromethane 2.00 curve: 3.05.04 curve_name: neohexane--tetrafluoromethane curve_x: 2.00 shortname: 3.05.04_2.00_neohexane--tetrafluoromethane geometry: NCIA_D442x10:3.05.04_200 reference_value: -0.071 group: Halogens tags: "C-F,C1n-F,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.09 cyclopentane--fluorine 0.80 curve: 3.05.09 curve_name: cyclopentane--fluorine curve_x: 0.80 shortname: 3.05.09_0.80_cyclopentane--fluorine geometry: NCIA_D442x10:3.05.09_080 reference_value: 0.699 group: Halogens tags: "C-F,C1c-F,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.09 cyclopentane--fluorine 0.85 curve: 3.05.09 curve_name: cyclopentane--fluorine curve_x: 0.85 shortname: 3.05.09_0.85_cyclopentane--fluorine geometry: NCIA_D442x10:3.05.09_085 reference_value: -0.063 group: Halogens tags: "C-F,C1c-F,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.09 cyclopentane--fluorine 0.90 curve: 3.05.09 curve_name: cyclopentane--fluorine curve_x: 0.90 shortname: 3.05.09_0.90_cyclopentane--fluorine geometry: NCIA_D442x10:3.05.09_090 reference_value: -0.505 group: Halogens tags: "C-F,C1c-F,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.09 cyclopentane--fluorine 0.95 curve: 3.05.09 curve_name: cyclopentane--fluorine curve_x: 0.95 shortname: 3.05.09_0.95_cyclopentane--fluorine geometry: NCIA_D442x10:3.05.09_095 reference_value: -0.737 group: Halogens tags: "C-F,C1c-F,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.09 cyclopentane--fluorine 1.00 curve: 3.05.09 curve_name: cyclopentane--fluorine curve_x: 1.00 shortname: 3.05.09_1.00_cyclopentane--fluorine geometry: NCIA_D442x10:3.05.09_100 reference_value: -0.834 group: Halogens tags: "C-F,C1c-F,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.09 cyclopentane--fluorine 1.05 curve: 3.05.09 curve_name: cyclopentane--fluorine curve_x: 1.05 shortname: 3.05.09_1.05_cyclopentane--fluorine geometry: NCIA_D442x10:3.05.09_105 reference_value: -0.846 group: Halogens tags: "C-F,C1c-F,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.09 cyclopentane--fluorine 1.10 curve: 3.05.09 curve_name: cyclopentane--fluorine curve_x: 1.10 shortname: 3.05.09_1.10_cyclopentane--fluorine geometry: NCIA_D442x10:3.05.09_110 reference_value: -0.809 group: Halogens tags: "C-F,C1c-F,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.09 cyclopentane--fluorine 1.25 curve: 3.05.09 curve_name: cyclopentane--fluorine curve_x: 1.25 shortname: 3.05.09_1.25_cyclopentane--fluorine geometry: NCIA_D442x10:3.05.09_125 reference_value: -0.597 group: Halogens tags: "C-F,C1c-F,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.09 cyclopentane--fluorine 1.50 curve: 3.05.09 curve_name: cyclopentane--fluorine curve_x: 1.50 shortname: 3.05.09_1.50_cyclopentane--fluorine geometry: NCIA_D442x10:3.05.09_150 reference_value: -0.298 group: Halogens tags: "C-F,C1c-F,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.09 cyclopentane--fluorine 2.00 curve: 3.05.09 curve_name: cyclopentane--fluorine curve_x: 2.00 shortname: 3.05.09_2.00_cyclopentane--fluorine geometry: NCIA_D442x10:3.05.09_200 reference_value: -0.076 group: Halogens tags: "C-F,C1c-F,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.11 toluene--fluoromethane 0.80 curve: 3.05.11 curve_name: toluene--fluoromethane curve_x: 0.80 shortname: 3.05.11_0.80_toluene--fluoromethane geometry: NCIA_D442x10:3.05.11_080 reference_value: -0.433 group: Halogens tags: "C-F,C0-F,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.11 toluene--fluoromethane 0.85 curve: 3.05.11 curve_name: toluene--fluoromethane curve_x: 0.85 shortname: 3.05.11_0.85_toluene--fluoromethane geometry: NCIA_D442x10:3.05.11_085 reference_value: -2.073 group: Halogens tags: "C-F,C0-F,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.11 toluene--fluoromethane 0.90 curve: 3.05.11 curve_name: toluene--fluoromethane curve_x: 0.90 shortname: 3.05.11_0.90_toluene--fluoromethane geometry: NCIA_D442x10:3.05.11_090 reference_value: -2.937 group: Halogens tags: "C-F,C0-F,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.11 toluene--fluoromethane 0.95 curve: 3.05.11 curve_name: toluene--fluoromethane curve_x: 0.95 shortname: 3.05.11_0.95_toluene--fluoromethane geometry: NCIA_D442x10:3.05.11_095 reference_value: -3.301 group: Halogens tags: "C-F,C0-F,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.11 toluene--fluoromethane 1.00 curve: 3.05.11 curve_name: toluene--fluoromethane curve_x: 1.00 shortname: 3.05.11_1.00_toluene--fluoromethane geometry: NCIA_D442x10:3.05.11_100 reference_value: -3.357 group: Halogens tags: "C-F,C0-F,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.11 toluene--fluoromethane 1.05 curve: 3.05.11 curve_name: toluene--fluoromethane curve_x: 1.05 shortname: 3.05.11_1.05_toluene--fluoromethane geometry: NCIA_D442x10:3.05.11_105 reference_value: -3.230 group: Halogens tags: "C-F,C0-F,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.11 toluene--fluoromethane 1.10 curve: 3.05.11 curve_name: toluene--fluoromethane curve_x: 1.10 shortname: 3.05.11_1.10_toluene--fluoromethane geometry: NCIA_D442x10:3.05.11_110 reference_value: -3.005 group: Halogens tags: "C-F,C0-F,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.11 toluene--fluoromethane 1.25 curve: 3.05.11 curve_name: toluene--fluoromethane curve_x: 1.25 shortname: 3.05.11_1.25_toluene--fluoromethane geometry: NCIA_D442x10:3.05.11_125 reference_value: -2.182 group: Halogens tags: "C-F,C0-F,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.11 toluene--fluoromethane 1.50 curve: 3.05.11 curve_name: toluene--fluoromethane curve_x: 1.50 shortname: 3.05.11_1.50_toluene--fluoromethane geometry: NCIA_D442x10:3.05.11_150 reference_value: -1.155 group: Halogens tags: "C-F,C0-F,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.11 toluene--fluoromethane 2.00 curve: 3.05.11 curve_name: toluene--fluoromethane curve_x: 2.00 shortname: 3.05.11_2.00_toluene--fluoromethane geometry: NCIA_D442x10:3.05.11_200 reference_value: -0.366 group: Halogens tags: "C-F,C0-F,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.13 ethene--hexafluorobenzene 0.80 curve: 3.05.13 curve_name: ethene--hexafluorobenzene curve_x: 0.80 shortname: 3.05.13_0.80_ethene--hexafluorobenzene geometry: NCIA_D442x10:3.05.13_080 reference_value: 3.478 group: Halogens tags: "C-F,C2-F,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.13 ethene--hexafluorobenzene 0.85 curve: 3.05.13 curve_name: ethene--hexafluorobenzene curve_x: 0.85 shortname: 3.05.13_0.85_ethene--hexafluorobenzene geometry: NCIA_D442x10:3.05.13_085 reference_value: -0.364 group: Halogens tags: "C-F,C2-F,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.13 ethene--hexafluorobenzene 0.90 curve: 3.05.13 curve_name: ethene--hexafluorobenzene curve_x: 0.90 shortname: 3.05.13_0.90_ethene--hexafluorobenzene geometry: NCIA_D442x10:3.05.13_090 reference_value: -2.278 group: Halogens tags: "C-F,C2-F,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.13 ethene--hexafluorobenzene 0.95 curve: 3.05.13 curve_name: ethene--hexafluorobenzene curve_x: 0.95 shortname: 3.05.13_0.95_ethene--hexafluorobenzene geometry: NCIA_D442x10:3.05.13_095 reference_value: -3.074 group: Halogens tags: "C-F,C2-F,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.13 ethene--hexafluorobenzene 1.00 curve: 3.05.13 curve_name: ethene--hexafluorobenzene curve_x: 1.00 shortname: 3.05.13_1.00_ethene--hexafluorobenzene geometry: NCIA_D442x10:3.05.13_100 reference_value: -3.249 group: Halogens tags: "C-F,C2-F,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.13 ethene--hexafluorobenzene 1.05 curve: 3.05.13 curve_name: ethene--hexafluorobenzene curve_x: 1.05 shortname: 3.05.13_1.05_ethene--hexafluorobenzene geometry: NCIA_D442x10:3.05.13_105 reference_value: -3.102 group: Halogens tags: "C-F,C2-F,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.13 ethene--hexafluorobenzene 1.10 curve: 3.05.13 curve_name: ethene--hexafluorobenzene curve_x: 1.10 shortname: 3.05.13_1.10_ethene--hexafluorobenzene geometry: NCIA_D442x10:3.05.13_110 reference_value: -2.807 group: Halogens tags: "C-F,C2-F,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.13 ethene--hexafluorobenzene 1.25 curve: 3.05.13 curve_name: ethene--hexafluorobenzene curve_x: 1.25 shortname: 3.05.13_1.25_ethene--hexafluorobenzene geometry: NCIA_D442x10:3.05.13_125 reference_value: -1.807 group: Halogens tags: "C-F,C2-F,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.13 ethene--hexafluorobenzene 1.50 curve: 3.05.13 curve_name: ethene--hexafluorobenzene curve_x: 1.50 shortname: 3.05.13_1.50_ethene--hexafluorobenzene geometry: NCIA_D442x10:3.05.13_150 reference_value: -0.789 group: Halogens tags: "C-F,C2-F,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.13 ethene--hexafluorobenzene 2.00 curve: 3.05.13 curve_name: ethene--hexafluorobenzene curve_x: 2.00 shortname: 3.05.13_2.00_ethene--hexafluorobenzene geometry: NCIA_D442x10:3.05.13_200 reference_value: -0.192 group: Halogens tags: "C-F,C2-F,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.14 butadyine--tetrafluoromethane 0.80 curve: 3.05.14 curve_name: butadyine--tetrafluoromethane curve_x: 0.80 shortname: 3.05.14_0.80_butadyine--tetrafluoromethane geometry: NCIA_D442x10:3.05.14_080 reference_value: 1.787 group: Halogens tags: "C-F,C3-F,scaling=0.80,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.14 butadyine--tetrafluoromethane 0.85 curve: 3.05.14 curve_name: butadyine--tetrafluoromethane curve_x: 0.85 shortname: 3.05.14_0.85_butadyine--tetrafluoromethane geometry: NCIA_D442x10:3.05.14_085 reference_value: -0.106 group: Halogens tags: "C-F,C3-F,scaling=0.85,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.14 butadyine--tetrafluoromethane 0.90 curve: 3.05.14 curve_name: butadyine--tetrafluoromethane curve_x: 0.90 shortname: 3.05.14_0.90_butadyine--tetrafluoromethane geometry: NCIA_D442x10:3.05.14_090 reference_value: -0.971 group: Halogens tags: "C-F,C3-F,scaling=0.90,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.14 butadyine--tetrafluoromethane 0.95 curve: 3.05.14 curve_name: butadyine--tetrafluoromethane curve_x: 0.95 shortname: 3.05.14_0.95_butadyine--tetrafluoromethane geometry: NCIA_D442x10:3.05.14_095 reference_value: -1.281 group: Halogens tags: "C-F,C3-F,scaling=0.95,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.14 butadyine--tetrafluoromethane 1.00 curve: 3.05.14 curve_name: butadyine--tetrafluoromethane curve_x: 1.00 shortname: 3.05.14_1.00_butadyine--tetrafluoromethane geometry: NCIA_D442x10:3.05.14_100 reference_value: -1.307 group: Halogens tags: "C-F,C3-F,scaling=1.00,equilibrium,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.14 butadyine--tetrafluoromethane 1.05 curve: 3.05.14 curve_name: butadyine--tetrafluoromethane curve_x: 1.05 shortname: 3.05.14_1.05_butadyine--tetrafluoromethane geometry: NCIA_D442x10:3.05.14_105 reference_value: -1.203 group: Halogens tags: "C-F,C3-F,scaling=1.05,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.14 butadyine--tetrafluoromethane 1.10 curve: 3.05.14 curve_name: butadyine--tetrafluoromethane curve_x: 1.10 shortname: 3.05.14_1.10_butadyine--tetrafluoromethane geometry: NCIA_D442x10:3.05.14_110 reference_value: -1.050 group: Halogens tags: "C-F,C3-F,scaling=1.10,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.14 butadyine--tetrafluoromethane 1.25 curve: 3.05.14 curve_name: butadyine--tetrafluoromethane curve_x: 1.25 shortname: 3.05.14_1.25_butadyine--tetrafluoromethane geometry: NCIA_D442x10:3.05.14_125 reference_value: -0.609 group: Halogens tags: "C-F,C3-F,scaling=1.25,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.14 butadyine--tetrafluoromethane 1.50 curve: 3.05.14 curve_name: butadyine--tetrafluoromethane curve_x: 1.50 shortname: 3.05.14_1.50_butadyine--tetrafluoromethane geometry: NCIA_D442x10:3.05.14_150 reference_value: -0.229 group: Halogens tags: "C-F,C3-F,scaling=1.50,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.14 butadyine--tetrafluoromethane 2.00 curve: 3.05.14 curve_name: butadyine--tetrafluoromethane curve_x: 2.00 shortname: 3.05.14_2.00_butadyine--tetrafluoromethane geometry: NCIA_D442x10:3.05.14_200 reference_value: -0.044 group: Halogens tags: "C-F,C3-F,scaling=2.00,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.02 cyclohexane--trichloromethane 0.80 curve: 3.06.02 curve_name: cyclohexane--trichloromethane curve_x: 0.80 shortname: 3.06.02_0.80_cyclohexane--trichloromethane geometry: NCIA_D442x10:3.06.02_080 reference_value: 1.671 group: Halogens tags: "C-Cl,C1c-Cl,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.02 cyclohexane--trichloromethane 0.85 curve: 3.06.02 curve_name: cyclohexane--trichloromethane curve_x: 0.85 shortname: 3.06.02_0.85_cyclohexane--trichloromethane geometry: NCIA_D442x10:3.06.02_085 reference_value: -0.663 group: Halogens tags: "C-Cl,C1c-Cl,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.02 cyclohexane--trichloromethane 0.90 curve: 3.06.02 curve_name: cyclohexane--trichloromethane curve_x: 0.90 shortname: 3.06.02_0.90_cyclohexane--trichloromethane geometry: NCIA_D442x10:3.06.02_090 reference_value: -1.931 group: Halogens tags: "C-Cl,C1c-Cl,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.02 cyclohexane--trichloromethane 0.95 curve: 3.06.02 curve_name: cyclohexane--trichloromethane curve_x: 0.95 shortname: 3.06.02_0.95_cyclohexane--trichloromethane geometry: NCIA_D442x10:3.06.02_095 reference_value: -2.519 group: Halogens tags: "C-Cl,C1c-Cl,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.02 cyclohexane--trichloromethane 1.00 curve: 3.06.02 curve_name: cyclohexane--trichloromethane curve_x: 1.00 shortname: 3.06.02_1.00_cyclohexane--trichloromethane geometry: NCIA_D442x10:3.06.02_100 reference_value: -2.692 group: Halogens tags: "C-Cl,C1c-Cl,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.02 cyclohexane--trichloromethane 1.05 curve: 3.06.02 curve_name: cyclohexane--trichloromethane curve_x: 1.05 shortname: 3.06.02_1.05_cyclohexane--trichloromethane geometry: NCIA_D442x10:3.06.02_105 reference_value: -2.626 group: Halogens tags: "C-Cl,C1c-Cl,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.02 cyclohexane--trichloromethane 1.10 curve: 3.06.02 curve_name: cyclohexane--trichloromethane curve_x: 1.10 shortname: 3.06.02_1.10_cyclohexane--trichloromethane geometry: NCIA_D442x10:3.06.02_110 reference_value: -2.431 group: Halogens tags: "C-Cl,C1c-Cl,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.02 cyclohexane--trichloromethane 1.25 curve: 3.06.02 curve_name: cyclohexane--trichloromethane curve_x: 1.25 shortname: 3.06.02_1.25_cyclohexane--trichloromethane geometry: NCIA_D442x10:3.06.02_125 reference_value: -1.657 group: Halogens tags: "C-Cl,C1c-Cl,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.02 cyclohexane--trichloromethane 1.50 curve: 3.06.02 curve_name: cyclohexane--trichloromethane curve_x: 1.50 shortname: 3.06.02_1.50_cyclohexane--trichloromethane geometry: NCIA_D442x10:3.06.02_150 reference_value: -0.747 group: Halogens tags: "C-Cl,C1c-Cl,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.02 cyclohexane--trichloromethane 2.00 curve: 3.06.02 curve_name: cyclohexane--trichloromethane curve_x: 2.00 shortname: 3.06.02_2.00_cyclohexane--trichloromethane geometry: NCIA_D442x10:3.06.02_200 reference_value: -0.174 group: Halogens tags: "C-Cl,C1c-Cl,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.04 neopentane--chloromethane 0.80 curve: 3.06.04 curve_name: neopentane--chloromethane curve_x: 0.80 shortname: 3.06.04_0.80_neopentane--chloromethane geometry: NCIA_D442x10:3.06.04_080 reference_value: -0.080 group: Halogens tags: "C-Cl,C1n-Cl,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.04 neopentane--chloromethane 0.85 curve: 3.06.04 curve_name: neopentane--chloromethane curve_x: 0.85 shortname: 3.06.04_0.85_neopentane--chloromethane geometry: NCIA_D442x10:3.06.04_085 reference_value: -1.178 group: Halogens tags: "C-Cl,C1n-Cl,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.04 neopentane--chloromethane 0.90 curve: 3.06.04 curve_name: neopentane--chloromethane curve_x: 0.90 shortname: 3.06.04_0.90_neopentane--chloromethane geometry: NCIA_D442x10:3.06.04_090 reference_value: -1.773 group: Halogens tags: "C-Cl,C1n-Cl,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.04 neopentane--chloromethane 0.95 curve: 3.06.04 curve_name: neopentane--chloromethane curve_x: 0.95 shortname: 3.06.04_0.95_neopentane--chloromethane geometry: NCIA_D442x10:3.06.04_095 reference_value: -2.037 group: Halogens tags: "C-Cl,C1n-Cl,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.04 neopentane--chloromethane 1.00 curve: 3.06.04 curve_name: neopentane--chloromethane curve_x: 1.00 shortname: 3.06.04_1.00_neopentane--chloromethane geometry: NCIA_D442x10:3.06.04_100 reference_value: -2.093 group: Halogens tags: "C-Cl,C1n-Cl,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.04 neopentane--chloromethane 1.05 curve: 3.06.04 curve_name: neopentane--chloromethane curve_x: 1.05 shortname: 3.06.04_1.05_neopentane--chloromethane geometry: NCIA_D442x10:3.06.04_105 reference_value: -2.025 group: Halogens tags: "C-Cl,C1n-Cl,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.04 neopentane--chloromethane 1.10 curve: 3.06.04 curve_name: neopentane--chloromethane curve_x: 1.10 shortname: 3.06.04_1.10_neopentane--chloromethane geometry: NCIA_D442x10:3.06.04_110 reference_value: -1.886 group: Halogens tags: "C-Cl,C1n-Cl,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.04 neopentane--chloromethane 1.25 curve: 3.06.04 curve_name: neopentane--chloromethane curve_x: 1.25 shortname: 3.06.04_1.25_neopentane--chloromethane geometry: NCIA_D442x10:3.06.04_125 reference_value: -1.357 group: Halogens tags: "C-Cl,C1n-Cl,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.04 neopentane--chloromethane 1.50 curve: 3.06.04 curve_name: neopentane--chloromethane curve_x: 1.50 shortname: 3.06.04_1.50_neopentane--chloromethane geometry: NCIA_D442x10:3.06.04_150 reference_value: -0.682 group: Halogens tags: "C-Cl,C1n-Cl,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.04 neopentane--chloromethane 2.00 curve: 3.06.04 curve_name: neopentane--chloromethane curve_x: 2.00 shortname: 3.06.04_2.00_neopentane--chloromethane geometry: NCIA_D442x10:3.06.04_200 reference_value: -0.183 group: Halogens tags: "C-Cl,C1n-Cl,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.08 hexane--tetrachloromethane 0.80 curve: 3.06.08 curve_name: hexane--tetrachloromethane curve_x: 0.80 shortname: 3.06.08_0.80_hexane--tetrachloromethane geometry: NCIA_D442x10:3.06.08_080 reference_value: 2.344 group: Halogens tags: "C-Cl,C1-Cl,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.08 hexane--tetrachloromethane 0.85 curve: 3.06.08 curve_name: hexane--tetrachloromethane curve_x: 0.85 shortname: 3.06.08_0.85_hexane--tetrachloromethane geometry: NCIA_D442x10:3.06.08_085 reference_value: -0.900 group: Halogens tags: "C-Cl,C1-Cl,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.08 hexane--tetrachloromethane 0.90 curve: 3.06.08 curve_name: hexane--tetrachloromethane curve_x: 0.90 shortname: 3.06.08_0.90_hexane--tetrachloromethane geometry: NCIA_D442x10:3.06.08_090 reference_value: -2.580 group: Halogens tags: "C-Cl,C1-Cl,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.08 hexane--tetrachloromethane 0.95 curve: 3.06.08 curve_name: hexane--tetrachloromethane curve_x: 0.95 shortname: 3.06.08_0.95_hexane--tetrachloromethane geometry: NCIA_D442x10:3.06.08_095 reference_value: -3.306 group: Halogens tags: "C-Cl,C1-Cl,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.08 hexane--tetrachloromethane 1.00 curve: 3.06.08 curve_name: hexane--tetrachloromethane curve_x: 1.00 shortname: 3.06.08_1.00_hexane--tetrachloromethane geometry: NCIA_D442x10:3.06.08_100 reference_value: -3.475 group: Halogens tags: "C-Cl,C1-Cl,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.08 hexane--tetrachloromethane 1.05 curve: 3.06.08 curve_name: hexane--tetrachloromethane curve_x: 1.05 shortname: 3.06.08_1.05_hexane--tetrachloromethane geometry: NCIA_D442x10:3.06.08_105 reference_value: -3.338 group: Halogens tags: "C-Cl,C1-Cl,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.08 hexane--tetrachloromethane 1.10 curve: 3.06.08 curve_name: hexane--tetrachloromethane curve_x: 1.10 shortname: 3.06.08_1.10_hexane--tetrachloromethane geometry: NCIA_D442x10:3.06.08_110 reference_value: -3.051 group: Halogens tags: "C-Cl,C1-Cl,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.08 hexane--tetrachloromethane 1.25 curve: 3.06.08 curve_name: hexane--tetrachloromethane curve_x: 1.25 shortname: 3.06.08_1.25_hexane--tetrachloromethane geometry: NCIA_D442x10:3.06.08_125 reference_value: -2.022 group: Halogens tags: "C-Cl,C1-Cl,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.08 hexane--tetrachloromethane 1.50 curve: 3.06.08 curve_name: hexane--tetrachloromethane curve_x: 1.50 shortname: 3.06.08_1.50_hexane--tetrachloromethane geometry: NCIA_D442x10:3.06.08_150 reference_value: -0.897 group: Halogens tags: "C-Cl,C1-Cl,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.08 hexane--tetrachloromethane 2.00 curve: 3.06.08 curve_name: hexane--tetrachloromethane curve_x: 2.00 shortname: 3.06.08_2.00_hexane--tetrachloromethane geometry: NCIA_D442x10:3.06.08_200 reference_value: -0.210 group: Halogens tags: "C-Cl,C1-Cl,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.10 nonbornadiene--chlorine 0.80 curve: 3.06.10 curve_name: nonbornadiene--chlorine curve_x: 0.80 shortname: 3.06.10_0.80_nonbornadiene--chlorine geometry: NCIA_D442x10:3.06.10_080 reference_value: 3.267 group: Halogens tags: "C-Cl,C2-Cl,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.10 nonbornadiene--chlorine 0.85 curve: 3.06.10 curve_name: nonbornadiene--chlorine curve_x: 0.85 shortname: 3.06.10_0.85_nonbornadiene--chlorine geometry: NCIA_D442x10:3.06.10_085 reference_value: 0.190 group: Halogens tags: "C-Cl,C2-Cl,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.10 nonbornadiene--chlorine 0.90 curve: 3.06.10 curve_name: nonbornadiene--chlorine curve_x: 0.90 shortname: 3.06.10_0.90_nonbornadiene--chlorine geometry: NCIA_D442x10:3.06.10_090 reference_value: -1.351 group: Halogens tags: "C-Cl,C2-Cl,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.10 nonbornadiene--chlorine 0.95 curve: 3.06.10 curve_name: nonbornadiene--chlorine curve_x: 0.95 shortname: 3.06.10_0.95_nonbornadiene--chlorine geometry: NCIA_D442x10:3.06.10_095 reference_value: -1.996 group: Halogens tags: "C-Cl,C2-Cl,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.10 nonbornadiene--chlorine 1.00 curve: 3.06.10 curve_name: nonbornadiene--chlorine curve_x: 1.00 shortname: 3.06.10_1.00_nonbornadiene--chlorine geometry: NCIA_D442x10:3.06.10_100 reference_value: -2.143 group: Halogens tags: "C-Cl,C2-Cl,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.10 nonbornadiene--chlorine 1.05 curve: 3.06.10 curve_name: nonbornadiene--chlorine curve_x: 1.05 shortname: 3.06.10_1.05_nonbornadiene--chlorine geometry: NCIA_D442x10:3.06.10_105 reference_value: -2.035 group: Halogens tags: "C-Cl,C2-Cl,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.10 nonbornadiene--chlorine 1.10 curve: 3.06.10 curve_name: nonbornadiene--chlorine curve_x: 1.10 shortname: 3.06.10_1.10_nonbornadiene--chlorine geometry: NCIA_D442x10:3.06.10_110 reference_value: -1.812 group: Halogens tags: "C-Cl,C2-Cl,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.10 nonbornadiene--chlorine 1.25 curve: 3.06.10 curve_name: nonbornadiene--chlorine curve_x: 1.25 shortname: 3.06.10_1.25_nonbornadiene--chlorine geometry: NCIA_D442x10:3.06.10_125 reference_value: -1.077 group: Halogens tags: "C-Cl,C2-Cl,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.10 nonbornadiene--chlorine 1.50 curve: 3.06.10 curve_name: nonbornadiene--chlorine curve_x: 1.50 shortname: 3.06.10_1.50_nonbornadiene--chlorine geometry: NCIA_D442x10:3.06.10_150 reference_value: -0.384 group: Halogens tags: "C-Cl,C2-Cl,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.10 nonbornadiene--chlorine 2.00 curve: 3.06.10 curve_name: nonbornadiene--chlorine curve_x: 2.00 shortname: 3.06.10_2.00_nonbornadiene--chlorine geometry: NCIA_D442x10:3.06.10_200 reference_value: -0.059 group: Halogens tags: "C-Cl,C2-Cl,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.14 naphthalene--chloromethane 0.80 curve: 3.06.14 curve_name: naphthalene--chloromethane curve_x: 0.80 shortname: 3.06.14_0.80_naphthalene--chloromethane geometry: NCIA_D442x10:3.06.14_080 reference_value: 0.404 group: Halogens tags: "C-Cl,C0-Cl,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.14 naphthalene--chloromethane 0.85 curve: 3.06.14 curve_name: naphthalene--chloromethane curve_x: 0.85 shortname: 3.06.14_0.85_naphthalene--chloromethane geometry: NCIA_D442x10:3.06.14_085 reference_value: -2.324 group: Halogens tags: "C-Cl,C0-Cl,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.14 naphthalene--chloromethane 0.90 curve: 3.06.14 curve_name: naphthalene--chloromethane curve_x: 0.90 shortname: 3.06.14_0.90_naphthalene--chloromethane geometry: NCIA_D442x10:3.06.14_090 reference_value: -3.724 group: Halogens tags: "C-Cl,C0-Cl,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.14 naphthalene--chloromethane 0.95 curve: 3.06.14 curve_name: naphthalene--chloromethane curve_x: 0.95 shortname: 3.06.14_0.95_naphthalene--chloromethane geometry: NCIA_D442x10:3.06.14_095 reference_value: -4.304 group: Halogens tags: "C-Cl,C0-Cl,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.14 naphthalene--chloromethane 1.00 curve: 3.06.14 curve_name: naphthalene--chloromethane curve_x: 1.00 shortname: 3.06.14_1.00_naphthalene--chloromethane geometry: NCIA_D442x10:3.06.14_100 reference_value: -4.397 group: Halogens tags: "C-Cl,C0-Cl,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.14 naphthalene--chloromethane 1.05 curve: 3.06.14 curve_name: naphthalene--chloromethane curve_x: 1.05 shortname: 3.06.14_1.05_naphthalene--chloromethane geometry: NCIA_D442x10:3.06.14_105 reference_value: -4.217 group: Halogens tags: "C-Cl,C0-Cl,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.14 naphthalene--chloromethane 1.10 curve: 3.06.14 curve_name: naphthalene--chloromethane curve_x: 1.10 shortname: 3.06.14_1.10_naphthalene--chloromethane geometry: NCIA_D442x10:3.06.14_110 reference_value: -3.897 group: Halogens tags: "C-Cl,C0-Cl,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.14 naphthalene--chloromethane 1.25 curve: 3.06.14 curve_name: naphthalene--chloromethane curve_x: 1.25 shortname: 3.06.14_1.25_naphthalene--chloromethane geometry: NCIA_D442x10:3.06.14_125 reference_value: -2.766 group: Halogens tags: "C-Cl,C0-Cl,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.14 naphthalene--chloromethane 1.50 curve: 3.06.14 curve_name: naphthalene--chloromethane curve_x: 1.50 shortname: 3.06.14_1.50_naphthalene--chloromethane geometry: NCIA_D442x10:3.06.14_150 reference_value: -1.426 group: Halogens tags: "C-Cl,C0-Cl,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.14 naphthalene--chloromethane 2.00 curve: 3.06.14 curve_name: naphthalene--chloromethane curve_x: 2.00 shortname: 3.06.14_2.00_naphthalene--chloromethane geometry: NCIA_D442x10:3.06.14_200 reference_value: -0.449 group: Halogens tags: "C-Cl,C0-Cl,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.17 ethyne--tetrachloromethane 0.80 curve: 3.06.17 curve_name: ethyne--tetrachloromethane curve_x: 0.80 shortname: 3.06.17_0.80_ethyne--tetrachloromethane geometry: NCIA_D442x10:3.06.17_080 reference_value: 0.989 group: Halogens tags: "C-Cl,C3-Cl,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.17 ethyne--tetrachloromethane 0.85 curve: 3.06.17 curve_name: ethyne--tetrachloromethane curve_x: 0.85 shortname: 3.06.17_0.85_ethyne--tetrachloromethane geometry: NCIA_D442x10:3.06.17_085 reference_value: -0.251 group: Halogens tags: "C-Cl,C3-Cl,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.17 ethyne--tetrachloromethane 0.90 curve: 3.06.17 curve_name: ethyne--tetrachloromethane curve_x: 0.90 shortname: 3.06.17_0.90_ethyne--tetrachloromethane geometry: NCIA_D442x10:3.06.17_090 reference_value: -0.921 group: Halogens tags: "C-Cl,C3-Cl,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.17 ethyne--tetrachloromethane 0.95 curve: 3.06.17 curve_name: ethyne--tetrachloromethane curve_x: 0.95 shortname: 3.06.17_0.95_ethyne--tetrachloromethane geometry: NCIA_D442x10:3.06.17_095 reference_value: -1.234 group: Halogens tags: "C-Cl,C3-Cl,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.17 ethyne--tetrachloromethane 1.00 curve: 3.06.17 curve_name: ethyne--tetrachloromethane curve_x: 1.00 shortname: 3.06.17_1.00_ethyne--tetrachloromethane geometry: NCIA_D442x10:3.06.17_100 reference_value: -1.333 group: Halogens tags: "C-Cl,C3-Cl,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.17 ethyne--tetrachloromethane 1.05 curve: 3.06.17 curve_name: ethyne--tetrachloromethane curve_x: 1.05 shortname: 3.06.17_1.05_ethyne--tetrachloromethane geometry: NCIA_D442x10:3.06.17_105 reference_value: -1.308 group: Halogens tags: "C-Cl,C3-Cl,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.17 ethyne--tetrachloromethane 1.10 curve: 3.06.17 curve_name: ethyne--tetrachloromethane curve_x: 1.10 shortname: 3.06.17_1.10_ethyne--tetrachloromethane geometry: NCIA_D442x10:3.06.17_110 reference_value: -1.219 group: Halogens tags: "C-Cl,C3-Cl,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.17 ethyne--tetrachloromethane 1.25 curve: 3.06.17 curve_name: ethyne--tetrachloromethane curve_x: 1.25 shortname: 3.06.17_1.25_ethyne--tetrachloromethane geometry: NCIA_D442x10:3.06.17_125 reference_value: -0.850 group: Halogens tags: "C-Cl,C3-Cl,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.17 ethyne--tetrachloromethane 1.50 curve: 3.06.17 curve_name: ethyne--tetrachloromethane curve_x: 1.50 shortname: 3.06.17_1.50_ethyne--tetrachloromethane geometry: NCIA_D442x10:3.06.17_150 reference_value: -0.407 group: Halogens tags: "C-Cl,C3-Cl,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.17 ethyne--tetrachloromethane 2.00 curve: 3.06.17 curve_name: ethyne--tetrachloromethane curve_x: 2.00 shortname: 3.06.17_2.00_ethyne--tetrachloromethane geometry: NCIA_D442x10:3.06.17_200 reference_value: -0.106 group: Halogens tags: "C-Cl,C3-Cl,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.02 cyclohexane--dibromomethane 0.80 curve: 3.07.02 curve_name: cyclohexane--dibromomethane curve_x: 0.80 shortname: 3.07.02_0.80_cyclohexane--dibromomethane geometry: NCIA_D442x10:3.07.02_080 reference_value: 1.193 group: Halogens tags: "C-Br,C1c-Br,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.02 cyclohexane--dibromomethane 0.85 curve: 3.07.02 curve_name: cyclohexane--dibromomethane curve_x: 0.85 shortname: 3.07.02_0.85_cyclohexane--dibromomethane geometry: NCIA_D442x10:3.07.02_085 reference_value: -0.433 group: Halogens tags: "C-Br,C1c-Br,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.02 cyclohexane--dibromomethane 0.90 curve: 3.07.02 curve_name: cyclohexane--dibromomethane curve_x: 0.90 shortname: 3.07.02_0.90_cyclohexane--dibromomethane geometry: NCIA_D442x10:3.07.02_090 reference_value: -1.304 group: Halogens tags: "C-Br,C1c-Br,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.02 cyclohexane--dibromomethane 0.95 curve: 3.07.02 curve_name: cyclohexane--dibromomethane curve_x: 0.95 shortname: 3.07.02_0.95_cyclohexane--dibromomethane geometry: NCIA_D442x10:3.07.02_095 reference_value: -1.699 group: Halogens tags: "C-Br,C1c-Br,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.02 cyclohexane--dibromomethane 1.00 curve: 3.07.02 curve_name: cyclohexane--dibromomethane curve_x: 1.00 shortname: 3.07.02_1.00_cyclohexane--dibromomethane geometry: NCIA_D442x10:3.07.02_100 reference_value: -1.806 group: Halogens tags: "C-Br,C1c-Br,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.02 cyclohexane--dibromomethane 1.05 curve: 3.07.02 curve_name: cyclohexane--dibromomethane curve_x: 1.05 shortname: 3.07.02_1.05_cyclohexane--dibromomethane geometry: NCIA_D442x10:3.07.02_105 reference_value: -1.750 group: Halogens tags: "C-Br,C1c-Br,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.02 cyclohexane--dibromomethane 1.10 curve: 3.07.02 curve_name: cyclohexane--dibromomethane curve_x: 1.10 shortname: 3.07.02_1.10_cyclohexane--dibromomethane geometry: NCIA_D442x10:3.07.02_110 reference_value: -1.610 group: Halogens tags: "C-Br,C1c-Br,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.02 cyclohexane--dibromomethane 1.25 curve: 3.07.02 curve_name: cyclohexane--dibromomethane curve_x: 1.25 shortname: 3.07.02_1.25_cyclohexane--dibromomethane geometry: NCIA_D442x10:3.07.02_125 reference_value: -1.078 group: Halogens tags: "C-Br,C1c-Br,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.02 cyclohexane--dibromomethane 1.50 curve: 3.07.02 curve_name: cyclohexane--dibromomethane curve_x: 1.50 shortname: 3.07.02_1.50_cyclohexane--dibromomethane geometry: NCIA_D442x10:3.07.02_150 reference_value: -0.478 group: Halogens tags: "C-Br,C1c-Br,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.02 cyclohexane--dibromomethane 2.00 curve: 3.07.02 curve_name: cyclohexane--dibromomethane curve_x: 2.00 shortname: 3.07.02_2.00_cyclohexane--dibromomethane geometry: NCIA_D442x10:3.07.02_200 reference_value: -0.111 group: Halogens tags: "C-Br,C1c-Br,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.05 pentane--bromomethane 0.80 curve: 3.07.05 curve_name: pentane--bromomethane curve_x: 0.80 shortname: 3.07.05_0.80_pentane--bromomethane geometry: NCIA_D442x10:3.07.05_080 reference_value: -0.311 group: Halogens tags: "C-Br,C1-Br,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.05 pentane--bromomethane 0.85 curve: 3.07.05 curve_name: pentane--bromomethane curve_x: 0.85 shortname: 3.07.05_0.85_pentane--bromomethane geometry: NCIA_D442x10:3.07.05_085 reference_value: -1.468 group: Halogens tags: "C-Br,C1-Br,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.05 pentane--bromomethane 0.90 curve: 3.07.05 curve_name: pentane--bromomethane curve_x: 0.90 shortname: 3.07.05_0.90_pentane--bromomethane geometry: NCIA_D442x10:3.07.05_090 reference_value: -2.089 group: Halogens tags: "C-Br,C1-Br,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.05 pentane--bromomethane 0.95 curve: 3.07.05 curve_name: pentane--bromomethane curve_x: 0.95 shortname: 3.07.05_0.95_pentane--bromomethane geometry: NCIA_D442x10:3.07.05_095 reference_value: -2.362 group: Halogens tags: "C-Br,C1-Br,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.05 pentane--bromomethane 1.00 curve: 3.07.05 curve_name: pentane--bromomethane curve_x: 1.00 shortname: 3.07.05_1.00_pentane--bromomethane geometry: NCIA_D442x10:3.07.05_100 reference_value: -2.417 group: Halogens tags: "C-Br,C1-Br,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.05 pentane--bromomethane 1.05 curve: 3.07.05 curve_name: pentane--bromomethane curve_x: 1.05 shortname: 3.07.05_1.05_pentane--bromomethane geometry: NCIA_D442x10:3.07.05_105 reference_value: -2.340 group: Halogens tags: "C-Br,C1-Br,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.05 pentane--bromomethane 1.10 curve: 3.07.05 curve_name: pentane--bromomethane curve_x: 1.10 shortname: 3.07.05_1.10_pentane--bromomethane geometry: NCIA_D442x10:3.07.05_110 reference_value: -2.192 group: Halogens tags: "C-Br,C1-Br,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.05 pentane--bromomethane 1.25 curve: 3.07.05 curve_name: pentane--bromomethane curve_x: 1.25 shortname: 3.07.05_1.25_pentane--bromomethane geometry: NCIA_D442x10:3.07.05_125 reference_value: -1.616 group: Halogens tags: "C-Br,C1-Br,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.05 pentane--bromomethane 1.50 curve: 3.07.05 curve_name: pentane--bromomethane curve_x: 1.50 shortname: 3.07.05_1.50_pentane--bromomethane geometry: NCIA_D442x10:3.07.05_150 reference_value: -0.859 group: Halogens tags: "C-Br,C1-Br,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.05 pentane--bromomethane 2.00 curve: 3.07.05 curve_name: pentane--bromomethane curve_x: 2.00 shortname: 3.07.05_2.00_pentane--bromomethane geometry: NCIA_D442x10:3.07.05_200 reference_value: -0.253 group: Halogens tags: "C-Br,C1-Br,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.07 neohexane--tribromomethane 0.80 curve: 3.07.07 curve_name: neohexane--tribromomethane curve_x: 0.80 shortname: 3.07.07_0.80_neohexane--tribromomethane geometry: NCIA_D442x10:3.07.07_080 reference_value: 2.075 group: Halogens tags: "C-Br,C1n-Br,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.07 neohexane--tribromomethane 0.85 curve: 3.07.07 curve_name: neohexane--tribromomethane curve_x: 0.85 shortname: 3.07.07_0.85_neohexane--tribromomethane geometry: NCIA_D442x10:3.07.07_085 reference_value: -0.413 group: Halogens tags: "C-Br,C1n-Br,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.07 neohexane--tribromomethane 0.90 curve: 3.07.07 curve_name: neohexane--tribromomethane curve_x: 0.90 shortname: 3.07.07_0.90_neohexane--tribromomethane geometry: NCIA_D442x10:3.07.07_090 reference_value: -1.737 group: Halogens tags: "C-Br,C1n-Br,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.07 neohexane--tribromomethane 0.95 curve: 3.07.07 curve_name: neohexane--tribromomethane curve_x: 0.95 shortname: 3.07.07_0.95_neohexane--tribromomethane geometry: NCIA_D442x10:3.07.07_095 reference_value: -2.348 group: Halogens tags: "C-Br,C1n-Br,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.07 neohexane--tribromomethane 1.00 curve: 3.07.07 curve_name: neohexane--tribromomethane curve_x: 1.00 shortname: 3.07.07_1.00_neohexane--tribromomethane geometry: NCIA_D442x10:3.07.07_100 reference_value: -2.537 group: Halogens tags: "C-Br,C1n-Br,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.07 neohexane--tribromomethane 1.05 curve: 3.07.07 curve_name: neohexane--tribromomethane curve_x: 1.05 shortname: 3.07.07_1.05_neohexane--tribromomethane geometry: NCIA_D442x10:3.07.07_105 reference_value: -2.486 group: Halogens tags: "C-Br,C1n-Br,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.07 neohexane--tribromomethane 1.10 curve: 3.07.07 curve_name: neohexane--tribromomethane curve_x: 1.10 shortname: 3.07.07_1.10_neohexane--tribromomethane geometry: NCIA_D442x10:3.07.07_110 reference_value: -2.312 group: Halogens tags: "C-Br,C1n-Br,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.07 neohexane--tribromomethane 1.25 curve: 3.07.07 curve_name: neohexane--tribromomethane curve_x: 1.25 shortname: 3.07.07_1.25_neohexane--tribromomethane geometry: NCIA_D442x10:3.07.07_125 reference_value: -1.594 group: Halogens tags: "C-Br,C1n-Br,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.07 neohexane--tribromomethane 1.50 curve: 3.07.07 curve_name: neohexane--tribromomethane curve_x: 1.50 shortname: 3.07.07_1.50_neohexane--tribromomethane geometry: NCIA_D442x10:3.07.07_150 reference_value: -0.731 group: Halogens tags: "C-Br,C1n-Br,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.07 neohexane--tribromomethane 2.00 curve: 3.07.07 curve_name: neohexane--tribromomethane curve_x: 2.00 shortname: 3.07.07_2.00_neohexane--tribromomethane geometry: NCIA_D442x10:3.07.07_200 reference_value: -0.167 group: Halogens tags: "C-Br,C1n-Br,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.11 toluene--tetrabromomethane 0.80 curve: 3.07.11 curve_name: toluene--tetrabromomethane curve_x: 0.80 shortname: 3.07.11_0.80_toluene--tetrabromomethane geometry: NCIA_D442x10:3.07.11_080 reference_value: 4.170 group: Halogens tags: "C-Br,C0-Br,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.11 toluene--tetrabromomethane 0.85 curve: 3.07.11 curve_name: toluene--tetrabromomethane curve_x: 0.85 shortname: 3.07.11_0.85_toluene--tetrabromomethane geometry: NCIA_D442x10:3.07.11_085 reference_value: -0.722 group: Halogens tags: "C-Br,C0-Br,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.11 toluene--tetrabromomethane 0.90 curve: 3.07.11 curve_name: toluene--tetrabromomethane curve_x: 0.90 shortname: 3.07.11_0.90_toluene--tetrabromomethane geometry: NCIA_D442x10:3.07.11_090 reference_value: -3.196 group: Halogens tags: "C-Br,C0-Br,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.11 toluene--tetrabromomethane 0.95 curve: 3.07.11 curve_name: toluene--tetrabromomethane curve_x: 0.95 shortname: 3.07.11_0.95_toluene--tetrabromomethane geometry: NCIA_D442x10:3.07.11_095 reference_value: -4.240 group: Halogens tags: "C-Br,C0-Br,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.11 toluene--tetrabromomethane 1.00 curve: 3.07.11 curve_name: toluene--tetrabromomethane curve_x: 1.00 shortname: 3.07.11_1.00_toluene--tetrabromomethane geometry: NCIA_D442x10:3.07.11_100 reference_value: -4.471 group: Halogens tags: "C-Br,C0-Br,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.11 toluene--tetrabromomethane 1.05 curve: 3.07.11 curve_name: toluene--tetrabromomethane curve_x: 1.05 shortname: 3.07.11_1.05_toluene--tetrabromomethane geometry: NCIA_D442x10:3.07.11_105 reference_value: -4.274 group: Halogens tags: "C-Br,C0-Br,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.11 toluene--tetrabromomethane 1.10 curve: 3.07.11 curve_name: toluene--tetrabromomethane curve_x: 1.10 shortname: 3.07.11_1.10_toluene--tetrabromomethane geometry: NCIA_D442x10:3.07.11_110 reference_value: -3.874 group: Halogens tags: "C-Br,C0-Br,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.11 toluene--tetrabromomethane 1.25 curve: 3.07.11 curve_name: toluene--tetrabromomethane curve_x: 1.25 shortname: 3.07.11_1.25_toluene--tetrabromomethane geometry: NCIA_D442x10:3.07.11_125 reference_value: -2.492 group: Halogens tags: "C-Br,C0-Br,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.11 toluene--tetrabromomethane 1.50 curve: 3.07.11 curve_name: toluene--tetrabromomethane curve_x: 1.50 shortname: 3.07.11_1.50_toluene--tetrabromomethane geometry: NCIA_D442x10:3.07.11_150 reference_value: -1.047 group: Halogens tags: "C-Br,C0-Br,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.11 toluene--tetrabromomethane 2.00 curve: 3.07.11 curve_name: toluene--tetrabromomethane curve_x: 2.00 shortname: 3.07.11_2.00_toluene--tetrabromomethane geometry: NCIA_D442x10:3.07.11_200 reference_value: -0.220 group: Halogens tags: "C-Br,C0-Br,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.14 nonbornadiene--bromomethane 0.80 curve: 3.07.14 curve_name: nonbornadiene--bromomethane curve_x: 0.80 shortname: 3.07.14_0.80_nonbornadiene--bromomethane geometry: NCIA_D442x10:3.07.14_080 reference_value: 2.974 group: Halogens tags: "C-Br,C2-Br,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.14 nonbornadiene--bromomethane 0.85 curve: 3.07.14 curve_name: nonbornadiene--bromomethane curve_x: 0.85 shortname: 3.07.14_0.85_nonbornadiene--bromomethane geometry: NCIA_D442x10:3.07.14_085 reference_value: 0.037 group: Halogens tags: "C-Br,C2-Br,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.14 nonbornadiene--bromomethane 0.90 curve: 3.07.14 curve_name: nonbornadiene--bromomethane curve_x: 0.90 shortname: 3.07.14_0.90_nonbornadiene--bromomethane geometry: NCIA_D442x10:3.07.14_090 reference_value: -1.420 group: Halogens tags: "C-Br,C2-Br,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.14 nonbornadiene--bromomethane 0.95 curve: 3.07.14 curve_name: nonbornadiene--bromomethane curve_x: 0.95 shortname: 3.07.14_0.95_nonbornadiene--bromomethane geometry: NCIA_D442x10:3.07.14_095 reference_value: -2.012 group: Halogens tags: "C-Br,C2-Br,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.14 nonbornadiene--bromomethane 1.00 curve: 3.07.14 curve_name: nonbornadiene--bromomethane curve_x: 1.00 shortname: 3.07.14_1.00_nonbornadiene--bromomethane geometry: NCIA_D442x10:3.07.14_100 reference_value: -2.126 group: Halogens tags: "C-Br,C2-Br,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.14 nonbornadiene--bromomethane 1.05 curve: 3.07.14 curve_name: nonbornadiene--bromomethane curve_x: 1.05 shortname: 3.07.14_1.05_nonbornadiene--bromomethane geometry: NCIA_D442x10:3.07.14_105 reference_value: -1.998 group: Halogens tags: "C-Br,C2-Br,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.14 nonbornadiene--bromomethane 1.10 curve: 3.07.14 curve_name: nonbornadiene--bromomethane curve_x: 1.10 shortname: 3.07.14_1.10_nonbornadiene--bromomethane geometry: NCIA_D442x10:3.07.14_110 reference_value: -1.765 group: Halogens tags: "C-Br,C2-Br,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.14 nonbornadiene--bromomethane 1.25 curve: 3.07.14 curve_name: nonbornadiene--bromomethane curve_x: 1.25 shortname: 3.07.14_1.25_nonbornadiene--bromomethane geometry: NCIA_D442x10:3.07.14_125 reference_value: -1.025 group: Halogens tags: "C-Br,C2-Br,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.14 nonbornadiene--bromomethane 1.50 curve: 3.07.14 curve_name: nonbornadiene--bromomethane curve_x: 1.50 shortname: 3.07.14_1.50_nonbornadiene--bromomethane geometry: NCIA_D442x10:3.07.14_150 reference_value: -0.348 group: Halogens tags: "C-Br,C2-Br,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.14 nonbornadiene--bromomethane 2.00 curve: 3.07.14 curve_name: nonbornadiene--bromomethane curve_x: 2.00 shortname: 3.07.14_2.00_nonbornadiene--bromomethane geometry: NCIA_D442x10:3.07.14_200 reference_value: -0.040 group: Halogens tags: "C-Br,C2-Br,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.16 propyne--tribromomethane 0.80 curve: 3.07.16 curve_name: propyne--tribromomethane curve_x: 0.80 shortname: 3.07.16_0.80_propyne--tribromomethane geometry: NCIA_D442x10:3.07.16_080 reference_value: 2.486 group: Halogens tags: "C-Br,C3-Br,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.16 propyne--tribromomethane 0.85 curve: 3.07.16 curve_name: propyne--tribromomethane curve_x: 0.85 shortname: 3.07.16_0.85_propyne--tribromomethane geometry: NCIA_D442x10:3.07.16_085 reference_value: -0.179 group: Halogens tags: "C-Br,C3-Br,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.16 propyne--tribromomethane 0.90 curve: 3.07.16 curve_name: propyne--tribromomethane curve_x: 0.90 shortname: 3.07.16_0.90_propyne--tribromomethane geometry: NCIA_D442x10:3.07.16_090 reference_value: -1.557 group: Halogens tags: "C-Br,C3-Br,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.16 propyne--tribromomethane 0.95 curve: 3.07.16 curve_name: propyne--tribromomethane curve_x: 0.95 shortname: 3.07.16_0.95_propyne--tribromomethane geometry: NCIA_D442x10:3.07.16_095 reference_value: -2.156 group: Halogens tags: "C-Br,C3-Br,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.16 propyne--tribromomethane 1.00 curve: 3.07.16 curve_name: propyne--tribromomethane curve_x: 1.00 shortname: 3.07.16_1.00_propyne--tribromomethane geometry: NCIA_D442x10:3.07.16_100 reference_value: -2.307 group: Halogens tags: "C-Br,C3-Br,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.16 propyne--tribromomethane 1.05 curve: 3.07.16 curve_name: propyne--tribromomethane curve_x: 1.05 shortname: 3.07.16_1.05_propyne--tribromomethane geometry: NCIA_D442x10:3.07.16_105 reference_value: -2.215 group: Halogens tags: "C-Br,C3-Br,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.16 propyne--tribromomethane 1.10 curve: 3.07.16 curve_name: propyne--tribromomethane curve_x: 1.10 shortname: 3.07.16_1.10_propyne--tribromomethane geometry: NCIA_D442x10:3.07.16_110 reference_value: -2.005 group: Halogens tags: "C-Br,C3-Br,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.16 propyne--tribromomethane 1.25 curve: 3.07.16 curve_name: propyne--tribromomethane curve_x: 1.25 shortname: 3.07.16_1.25_propyne--tribromomethane geometry: NCIA_D442x10:3.07.16_125 reference_value: -1.254 group: Halogens tags: "C-Br,C3-Br,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.16 propyne--tribromomethane 1.50 curve: 3.07.16 curve_name: propyne--tribromomethane curve_x: 1.50 shortname: 3.07.16_1.50_propyne--tribromomethane geometry: NCIA_D442x10:3.07.16_150 reference_value: -0.470 group: Halogens tags: "C-Br,C3-Br,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.16 propyne--tribromomethane 2.00 curve: 3.07.16 curve_name: propyne--tribromomethane curve_x: 2.00 shortname: 3.07.16_2.00_propyne--tribromomethane geometry: NCIA_D442x10:3.07.16_200 reference_value: -0.062 group: Halogens tags: "C-Br,C3-Br,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.01 cyclopentane--triiodomethane 0.80 curve: 3.08.01 curve_name: cyclopentane--triiodomethane curve_x: 0.80 shortname: 3.08.01_0.80_cyclopentane--triiodomethane geometry: NCIA_D442x10:3.08.01_080 reference_value: 3.838 group: Halogens tags: "C-I,C1c-I,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.01 cyclopentane--triiodomethane 0.85 curve: 3.08.01 curve_name: cyclopentane--triiodomethane curve_x: 0.85 shortname: 3.08.01_0.85_cyclopentane--triiodomethane geometry: NCIA_D442x10:3.08.01_085 reference_value: -0.257 group: Halogens tags: "C-I,C1c-I,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.01 cyclopentane--triiodomethane 0.90 curve: 3.08.01 curve_name: cyclopentane--triiodomethane curve_x: 0.90 shortname: 3.08.01_0.90_cyclopentane--triiodomethane geometry: NCIA_D442x10:3.08.01_090 reference_value: -2.482 group: Halogens tags: "C-I,C1c-I,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.01 cyclopentane--triiodomethane 0.95 curve: 3.08.01 curve_name: cyclopentane--triiodomethane curve_x: 0.95 shortname: 3.08.01_0.95_cyclopentane--triiodomethane geometry: NCIA_D442x10:3.08.01_095 reference_value: -3.542 group: Halogens tags: "C-I,C1c-I,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.01 cyclopentane--triiodomethane 1.00 curve: 3.08.01 curve_name: cyclopentane--triiodomethane curve_x: 1.00 shortname: 3.08.01_1.00_cyclopentane--triiodomethane geometry: NCIA_D442x10:3.08.01_100 reference_value: -3.900 group: Halogens tags: "C-I,C1c-I,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.01 cyclopentane--triiodomethane 1.05 curve: 3.08.01 curve_name: cyclopentane--triiodomethane curve_x: 1.05 shortname: 3.08.01_1.05_cyclopentane--triiodomethane geometry: NCIA_D442x10:3.08.01_105 reference_value: -3.854 group: Halogens tags: "C-I,C1c-I,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.01 cyclopentane--triiodomethane 1.10 curve: 3.08.01 curve_name: cyclopentane--triiodomethane curve_x: 1.10 shortname: 3.08.01_1.10_cyclopentane--triiodomethane geometry: NCIA_D442x10:3.08.01_110 reference_value: -3.592 group: Halogens tags: "C-I,C1c-I,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.01 cyclopentane--triiodomethane 1.25 curve: 3.08.01 curve_name: cyclopentane--triiodomethane curve_x: 1.25 shortname: 3.08.01_1.25_cyclopentane--triiodomethane geometry: NCIA_D442x10:3.08.01_125 reference_value: -2.463 group: Halogens tags: "C-I,C1c-I,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.01 cyclopentane--triiodomethane 1.50 curve: 3.08.01 curve_name: cyclopentane--triiodomethane curve_x: 1.50 shortname: 3.08.01_1.50_cyclopentane--triiodomethane geometry: NCIA_D442x10:3.08.01_150 reference_value: -1.100 group: Halogens tags: "C-I,C1c-I,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.01 cyclopentane--triiodomethane 2.00 curve: 3.08.01 curve_name: cyclopentane--triiodomethane curve_x: 2.00 shortname: 3.08.01_2.00_cyclopentane--triiodomethane geometry: NCIA_D442x10:3.08.01_200 reference_value: -0.245 group: Halogens tags: "C-I,C1c-I,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.05 neopentane--triiodomethane 0.80 curve: 3.08.05 curve_name: neopentane--triiodomethane curve_x: 0.80 shortname: 3.08.05_0.80_neopentane--triiodomethane geometry: NCIA_D442x10:3.08.05_080 reference_value: 2.689 group: Halogens tags: "C-I,C1n-I,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.05 neopentane--triiodomethane 0.85 curve: 3.08.05 curve_name: neopentane--triiodomethane curve_x: 0.85 shortname: 3.08.05_0.85_neopentane--triiodomethane geometry: NCIA_D442x10:3.08.05_085 reference_value: -0.189 group: Halogens tags: "C-I,C1n-I,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.05 neopentane--triiodomethane 0.90 curve: 3.08.05 curve_name: neopentane--triiodomethane curve_x: 0.90 shortname: 3.08.05_0.90_neopentane--triiodomethane geometry: NCIA_D442x10:3.08.05_090 reference_value: -1.775 group: Halogens tags: "C-I,C1n-I,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.05 neopentane--triiodomethane 0.95 curve: 3.08.05 curve_name: neopentane--triiodomethane curve_x: 0.95 shortname: 3.08.05_0.95_neopentane--triiodomethane geometry: NCIA_D442x10:3.08.05_095 reference_value: -2.551 group: Halogens tags: "C-I,C1n-I,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.05 neopentane--triiodomethane 1.00 curve: 3.08.05 curve_name: neopentane--triiodomethane curve_x: 1.00 shortname: 3.08.05_1.00_neopentane--triiodomethane geometry: NCIA_D442x10:3.08.05_100 reference_value: -2.834 group: Halogens tags: "C-I,C1n-I,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.05 neopentane--triiodomethane 1.05 curve: 3.08.05 curve_name: neopentane--triiodomethane curve_x: 1.05 shortname: 3.08.05_1.05_neopentane--triiodomethane geometry: NCIA_D442x10:3.08.05_105 reference_value: -2.829 group: Halogens tags: "C-I,C1n-I,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.05 neopentane--triiodomethane 1.10 curve: 3.08.05 curve_name: neopentane--triiodomethane curve_x: 1.10 shortname: 3.08.05_1.10_neopentane--triiodomethane geometry: NCIA_D442x10:3.08.05_110 reference_value: -2.665 group: Halogens tags: "C-I,C1n-I,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.05 neopentane--triiodomethane 1.25 curve: 3.08.05 curve_name: neopentane--triiodomethane curve_x: 1.25 shortname: 3.08.05_1.25_neopentane--triiodomethane geometry: NCIA_D442x10:3.08.05_125 reference_value: -1.886 group: Halogens tags: "C-I,C1n-I,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.05 neopentane--triiodomethane 1.50 curve: 3.08.05 curve_name: neopentane--triiodomethane curve_x: 1.50 shortname: 3.08.05_1.50_neopentane--triiodomethane geometry: NCIA_D442x10:3.08.05_150 reference_value: -0.880 group: Halogens tags: "C-I,C1n-I,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.05 neopentane--triiodomethane 2.00 curve: 3.08.05 curve_name: neopentane--triiodomethane curve_x: 2.00 shortname: 3.08.05_2.00_neopentane--triiodomethane geometry: NCIA_D442x10:3.08.05_200 reference_value: -0.201 group: Halogens tags: "C-I,C1n-I,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.07 toluene--diiodomethane 0.80 curve: 3.08.07 curve_name: toluene--diiodomethane curve_x: 0.80 shortname: 3.08.07_0.80_toluene--diiodomethane geometry: NCIA_D442x10:3.08.07_080 reference_value: -0.323 group: Halogens tags: "C-I,C0-I,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.07 toluene--diiodomethane 0.85 curve: 3.08.07 curve_name: toluene--diiodomethane curve_x: 0.85 shortname: 3.08.07_0.85_toluene--diiodomethane geometry: NCIA_D442x10:3.08.07_085 reference_value: -3.625 group: Halogens tags: "C-I,C0-I,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.07 toluene--diiodomethane 0.90 curve: 3.08.07 curve_name: toluene--diiodomethane curve_x: 0.90 shortname: 3.08.07_0.90_toluene--diiodomethane geometry: NCIA_D442x10:3.08.07_090 reference_value: -5.428 group: Halogens tags: "C-I,C0-I,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.07 toluene--diiodomethane 0.95 curve: 3.08.07 curve_name: toluene--diiodomethane curve_x: 0.95 shortname: 3.08.07_0.95_toluene--diiodomethane geometry: NCIA_D442x10:3.08.07_095 reference_value: -6.249 group: Halogens tags: "C-I,C0-I,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.07 toluene--diiodomethane 1.00 curve: 3.08.07 curve_name: toluene--diiodomethane curve_x: 1.00 shortname: 3.08.07_1.00_toluene--diiodomethane geometry: NCIA_D442x10:3.08.07_100 reference_value: -6.446 group: Halogens tags: "C-I,C0-I,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.07 toluene--diiodomethane 1.05 curve: 3.08.07 curve_name: toluene--diiodomethane curve_x: 1.05 shortname: 3.08.07_1.05_toluene--diiodomethane geometry: NCIA_D442x10:3.08.07_105 reference_value: -6.266 group: Halogens tags: "C-I,C0-I,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.07 toluene--diiodomethane 1.10 curve: 3.08.07 curve_name: toluene--diiodomethane curve_x: 1.10 shortname: 3.08.07_1.10_toluene--diiodomethane geometry: NCIA_D442x10:3.08.07_110 reference_value: -5.872 group: Halogens tags: "C-I,C0-I,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.07 toluene--diiodomethane 1.25 curve: 3.08.07 curve_name: toluene--diiodomethane curve_x: 1.25 shortname: 3.08.07_1.25_toluene--diiodomethane geometry: NCIA_D442x10:3.08.07_125 reference_value: -4.310 group: Halogens tags: "C-I,C0-I,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.07 toluene--diiodomethane 1.50 curve: 3.08.07 curve_name: toluene--diiodomethane curve_x: 1.50 shortname: 3.08.07_1.50_toluene--diiodomethane geometry: NCIA_D442x10:3.08.07_150 reference_value: -2.259 group: Halogens tags: "C-I,C0-I,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.07 toluene--diiodomethane 2.00 curve: 3.08.07 curve_name: toluene--diiodomethane curve_x: 2.00 shortname: 3.08.07_2.00_toluene--diiodomethane geometry: NCIA_D442x10:3.08.07_200 reference_value: -0.656 group: Halogens tags: "C-I,C0-I,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.12 hexane--diiodomethane 0.80 curve: 3.08.12 curve_name: hexane--diiodomethane curve_x: 0.80 shortname: 3.08.12_0.80_hexane--diiodomethane geometry: NCIA_D442x10:3.08.12_080 reference_value: -0.967 group: Halogens tags: "C-I,C1-I,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.12 hexane--diiodomethane 0.85 curve: 3.08.12 curve_name: hexane--diiodomethane curve_x: 0.85 shortname: 3.08.12_0.85_hexane--diiodomethane geometry: NCIA_D442x10:3.08.12_085 reference_value: -2.561 group: Halogens tags: "C-I,C1-I,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.12 hexane--diiodomethane 0.90 curve: 3.08.12 curve_name: hexane--diiodomethane curve_x: 0.90 shortname: 3.08.12_0.90_hexane--diiodomethane geometry: NCIA_D442x10:3.08.12_090 reference_value: -3.479 group: Halogens tags: "C-I,C1-I,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.12 hexane--diiodomethane 0.95 curve: 3.08.12 curve_name: hexane--diiodomethane curve_x: 0.95 shortname: 3.08.12_0.95_hexane--diiodomethane geometry: NCIA_D442x10:3.08.12_095 reference_value: -3.929 group: Halogens tags: "C-I,C1-I,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.12 hexane--diiodomethane 1.00 curve: 3.08.12 curve_name: hexane--diiodomethane curve_x: 1.00 shortname: 3.08.12_1.00_hexane--diiodomethane geometry: NCIA_D442x10:3.08.12_100 reference_value: -4.065 group: Halogens tags: "C-I,C1-I,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.12 hexane--diiodomethane 1.05 curve: 3.08.12 curve_name: hexane--diiodomethane curve_x: 1.05 shortname: 3.08.12_1.05_hexane--diiodomethane geometry: NCIA_D442x10:3.08.12_105 reference_value: -3.997 group: Halogens tags: "C-I,C1-I,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.12 hexane--diiodomethane 1.10 curve: 3.08.12 curve_name: hexane--diiodomethane curve_x: 1.10 shortname: 3.08.12_1.10_hexane--diiodomethane geometry: NCIA_D442x10:3.08.12_110 reference_value: -3.804 group: Halogens tags: "C-I,C1-I,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.12 hexane--diiodomethane 1.25 curve: 3.08.12 curve_name: hexane--diiodomethane curve_x: 1.25 shortname: 3.08.12_1.25_hexane--diiodomethane geometry: NCIA_D442x10:3.08.12_125 reference_value: -2.942 group: Halogens tags: "C-I,C1-I,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.12 hexane--diiodomethane 1.50 curve: 3.08.12 curve_name: hexane--diiodomethane curve_x: 1.50 shortname: 3.08.12_1.50_hexane--diiodomethane geometry: NCIA_D442x10:3.08.12_150 reference_value: -1.657 group: Halogens tags: "C-I,C1-I,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.12 hexane--diiodomethane 2.00 curve: 3.08.12 curve_name: hexane--diiodomethane curve_x: 2.00 shortname: 3.08.12_2.00_hexane--diiodomethane geometry: NCIA_D442x10:3.08.12_200 reference_value: -0.510 group: Halogens tags: "C-I,C1-I,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.15 cyclopentadiene--diiodomethane 0.80 curve: 3.08.15 curve_name: cyclopentadiene--diiodomethane curve_x: 0.80 shortname: 3.08.15_0.80_cyclopentadiene--diiodomethane geometry: NCIA_D442x10:3.08.15_080 reference_value: 4.287 group: Halogens tags: "C-I,C2-I,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.15 cyclopentadiene--diiodomethane 0.85 curve: 3.08.15 curve_name: cyclopentadiene--diiodomethane curve_x: 0.85 shortname: 3.08.15_0.85_cyclopentadiene--diiodomethane geometry: NCIA_D442x10:3.08.15_085 reference_value: -0.265 group: Halogens tags: "C-I,C2-I,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.15 cyclopentadiene--diiodomethane 0.90 curve: 3.08.15 curve_name: cyclopentadiene--diiodomethane curve_x: 0.90 shortname: 3.08.15_0.90_cyclopentadiene--diiodomethane geometry: NCIA_D442x10:3.08.15_090 reference_value: -2.591 group: Halogens tags: "C-I,C2-I,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.15 cyclopentadiene--diiodomethane 0.95 curve: 3.08.15 curve_name: cyclopentadiene--diiodomethane curve_x: 0.95 shortname: 3.08.15_0.95_cyclopentadiene--diiodomethane geometry: NCIA_D442x10:3.08.15_095 reference_value: -3.574 group: Halogens tags: "C-I,C2-I,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.15 cyclopentadiene--diiodomethane 1.00 curve: 3.08.15 curve_name: cyclopentadiene--diiodomethane curve_x: 1.00 shortname: 3.08.15_1.00_cyclopentadiene--diiodomethane geometry: NCIA_D442x10:3.08.15_100 reference_value: -3.791 group: Halogens tags: "C-I,C2-I,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.15 cyclopentadiene--diiodomethane 1.05 curve: 3.08.15 curve_name: cyclopentadiene--diiodomethane curve_x: 1.05 shortname: 3.08.15_1.05_cyclopentadiene--diiodomethane geometry: NCIA_D442x10:3.08.15_105 reference_value: -3.604 group: Halogens tags: "C-I,C2-I,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.15 cyclopentadiene--diiodomethane 1.10 curve: 3.08.15 curve_name: cyclopentadiene--diiodomethane curve_x: 1.10 shortname: 3.08.15_1.10_cyclopentadiene--diiodomethane geometry: NCIA_D442x10:3.08.15_110 reference_value: -3.233 group: Halogens tags: "C-I,C2-I,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.15 cyclopentadiene--diiodomethane 1.25 curve: 3.08.15 curve_name: cyclopentadiene--diiodomethane curve_x: 1.25 shortname: 3.08.15_1.25_cyclopentadiene--diiodomethane geometry: NCIA_D442x10:3.08.15_125 reference_value: -1.988 group: Halogens tags: "C-I,C2-I,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.15 cyclopentadiene--diiodomethane 1.50 curve: 3.08.15 curve_name: cyclopentadiene--diiodomethane curve_x: 1.50 shortname: 3.08.15_1.50_cyclopentadiene--diiodomethane geometry: NCIA_D442x10:3.08.15_150 reference_value: -0.777 group: Halogens tags: "C-I,C2-I,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.15 cyclopentadiene--diiodomethane 2.00 curve: 3.08.15 curve_name: cyclopentadiene--diiodomethane curve_x: 2.00 shortname: 3.08.15_2.00_cyclopentadiene--diiodomethane geometry: NCIA_D442x10:3.08.15_200 reference_value: -0.151 group: Halogens tags: "C-I,C2-I,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.17 butadyine--iodomethane 0.80 curve: 3.08.17 curve_name: butadyine--iodomethane curve_x: 0.80 shortname: 3.08.17_0.80_butadyine--iodomethane geometry: NCIA_D442x10:3.08.17_080 reference_value: 0.674 group: Halogens tags: "C-I,C3-I,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.17 butadyine--iodomethane 0.85 curve: 3.08.17 curve_name: butadyine--iodomethane curve_x: 0.85 shortname: 3.08.17_0.85_butadyine--iodomethane geometry: NCIA_D442x10:3.08.17_085 reference_value: -0.864 group: Halogens tags: "C-I,C3-I,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.17 butadyine--iodomethane 0.90 curve: 3.08.17 curve_name: butadyine--iodomethane curve_x: 0.90 shortname: 3.08.17_0.90_butadyine--iodomethane geometry: NCIA_D442x10:3.08.17_090 reference_value: -1.688 group: Halogens tags: "C-I,C3-I,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.17 butadyine--iodomethane 0.95 curve: 3.08.17 curve_name: butadyine--iodomethane curve_x: 0.95 shortname: 3.08.17_0.95_butadyine--iodomethane geometry: NCIA_D442x10:3.08.17_095 reference_value: -2.055 group: Halogens tags: "C-I,C3-I,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.17 butadyine--iodomethane 1.00 curve: 3.08.17 curve_name: butadyine--iodomethane curve_x: 1.00 shortname: 3.08.17_1.00_butadyine--iodomethane geometry: NCIA_D442x10:3.08.17_100 reference_value: -2.142 group: Halogens tags: "C-I,C3-I,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.17 butadyine--iodomethane 1.05 curve: 3.08.17 curve_name: butadyine--iodomethane curve_x: 1.05 shortname: 3.08.17_1.05_butadyine--iodomethane geometry: NCIA_D442x10:3.08.17_105 reference_value: -2.066 group: Halogens tags: "C-I,C3-I,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.17 butadyine--iodomethane 1.10 curve: 3.08.17 curve_name: butadyine--iodomethane curve_x: 1.10 shortname: 3.08.17_1.10_butadyine--iodomethane geometry: NCIA_D442x10:3.08.17_110 reference_value: -1.906 group: Halogens tags: "C-I,C3-I,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.17 butadyine--iodomethane 1.25 curve: 3.08.17 curve_name: butadyine--iodomethane curve_x: 1.25 shortname: 3.08.17_1.25_butadyine--iodomethane geometry: NCIA_D442x10:3.08.17_125 reference_value: -1.309 group: Halogens tags: "C-I,C3-I,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.17 butadyine--iodomethane 1.50 curve: 3.08.17 curve_name: butadyine--iodomethane curve_x: 1.50 shortname: 3.08.17_1.50_butadyine--iodomethane geometry: NCIA_D442x10:3.08.17_150 reference_value: -0.616 group: Halogens tags: "C-I,C3-I,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.17 butadyine--iodomethane 2.00 curve: 3.08.17 curve_name: butadyine--iodomethane curve_x: 2.00 shortname: 3.08.17_2.00_butadyine--iodomethane geometry: NCIA_D442x10:3.08.17_200 reference_value: -0.164 group: Halogens tags: "C-I,C3-I,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.02 135triazine--trifluoromethane 0.80 curve: 3.09.02 curve_name: 135triazine--trifluoromethane curve_x: 0.80 shortname: 3.09.02_0.80_135triazine--trifluoromethane geometry: NCIA_D442x10:3.09.02_080 reference_value: 1.571 group: Halogens tags: "N-F,N0-F,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.02 135triazine--trifluoromethane 0.85 curve: 3.09.02 curve_name: 135triazine--trifluoromethane curve_x: 0.85 shortname: 3.09.02_0.85_135triazine--trifluoromethane geometry: NCIA_D442x10:3.09.02_085 reference_value: -0.598 group: Halogens tags: "N-F,N0-F,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.02 135triazine--trifluoromethane 0.90 curve: 3.09.02 curve_name: 135triazine--trifluoromethane curve_x: 0.90 shortname: 3.09.02_0.90_135triazine--trifluoromethane geometry: NCIA_D442x10:3.09.02_090 reference_value: -1.567 group: Halogens tags: "N-F,N0-F,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.02 135triazine--trifluoromethane 0.95 curve: 3.09.02 curve_name: 135triazine--trifluoromethane curve_x: 0.95 shortname: 3.09.02_0.95_135triazine--trifluoromethane geometry: NCIA_D442x10:3.09.02_095 reference_value: -1.889 group: Halogens tags: "N-F,N0-F,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.02 135triazine--trifluoromethane 1.00 curve: 3.09.02 curve_name: 135triazine--trifluoromethane curve_x: 1.00 shortname: 3.09.02_1.00_135triazine--trifluoromethane geometry: NCIA_D442x10:3.09.02_100 reference_value: -1.879 group: Halogens tags: "N-F,N0-F,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.02 135triazine--trifluoromethane 1.05 curve: 3.09.02 curve_name: 135triazine--trifluoromethane curve_x: 1.05 shortname: 3.09.02_1.05_135triazine--trifluoromethane geometry: NCIA_D442x10:3.09.02_105 reference_value: -1.718 group: Halogens tags: "N-F,N0-F,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.02 135triazine--trifluoromethane 1.10 curve: 3.09.02 curve_name: 135triazine--trifluoromethane curve_x: 1.10 shortname: 3.09.02_1.10_135triazine--trifluoromethane geometry: NCIA_D442x10:3.09.02_110 reference_value: -1.503 group: Halogens tags: "N-F,N0-F,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.02 135triazine--trifluoromethane 1.25 curve: 3.09.02 curve_name: 135triazine--trifluoromethane curve_x: 1.25 shortname: 3.09.02_1.25_135triazine--trifluoromethane geometry: NCIA_D442x10:3.09.02_125 reference_value: -0.898 group: Halogens tags: "N-F,N0-F,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.02 135triazine--trifluoromethane 1.50 curve: 3.09.02 curve_name: 135triazine--trifluoromethane curve_x: 1.50 shortname: 3.09.02_1.50_135triazine--trifluoromethane geometry: NCIA_D442x10:3.09.02_150 reference_value: -0.360 group: Halogens tags: "N-F,N0-F,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.02 135triazine--trifluoromethane 2.00 curve: 3.09.02 curve_name: 135triazine--trifluoromethane curve_x: 2.00 shortname: 3.09.02_2.00_135triazine--trifluoromethane geometry: NCIA_D442x10:3.09.02_200 reference_value: -0.077 group: Halogens tags: "N-F,N0-F,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.04 methylamine--trifluoromethane 0.80 curve: 3.09.04 curve_name: methylamine--trifluoromethane curve_x: 0.80 shortname: 3.09.04_0.80_methylamine--trifluoromethane geometry: NCIA_D442x10:3.09.04_080 reference_value: 0.999 group: Halogens tags: "N-F,N1-F,scaling=0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.04 methylamine--trifluoromethane 0.85 curve: 3.09.04 curve_name: methylamine--trifluoromethane curve_x: 0.85 shortname: 3.09.04_0.85_methylamine--trifluoromethane geometry: NCIA_D442x10:3.09.04_085 reference_value: -0.361 group: Halogens tags: "N-F,N1-F,scaling=0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.04 methylamine--trifluoromethane 0.90 curve: 3.09.04 curve_name: methylamine--trifluoromethane curve_x: 0.90 shortname: 3.09.04_0.90_methylamine--trifluoromethane geometry: NCIA_D442x10:3.09.04_090 reference_value: -1.023 group: Halogens tags: "N-F,N1-F,scaling=0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.04 methylamine--trifluoromethane 0.95 curve: 3.09.04 curve_name: methylamine--trifluoromethane curve_x: 0.95 shortname: 3.09.04_0.95_methylamine--trifluoromethane geometry: NCIA_D442x10:3.09.04_095 reference_value: -1.288 group: Halogens tags: "N-F,N1-F,scaling=0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.04 methylamine--trifluoromethane 1.00 curve: 3.09.04 curve_name: methylamine--trifluoromethane curve_x: 1.00 shortname: 3.09.04_1.00_methylamine--trifluoromethane geometry: NCIA_D442x10:3.09.04_100 reference_value: -1.339 group: Halogens tags: "N-F,N1-F,scaling=1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.04 methylamine--trifluoromethane 1.05 curve: 3.09.04 curve_name: methylamine--trifluoromethane curve_x: 1.05 shortname: 3.09.04_1.05_methylamine--trifluoromethane geometry: NCIA_D442x10:3.09.04_105 reference_value: -1.279 group: Halogens tags: "N-F,N1-F,scaling=1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.04 methylamine--trifluoromethane 1.10 curve: 3.09.04 curve_name: methylamine--trifluoromethane curve_x: 1.10 shortname: 3.09.04_1.10_methylamine--trifluoromethane geometry: NCIA_D442x10:3.09.04_110 reference_value: -1.169 group: Halogens tags: "N-F,N1-F,scaling=1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.04 methylamine--trifluoromethane 1.25 curve: 3.09.04 curve_name: methylamine--trifluoromethane curve_x: 1.25 shortname: 3.09.04_1.25_methylamine--trifluoromethane geometry: NCIA_D442x10:3.09.04_125 reference_value: -0.802 group: Halogens tags: "N-F,N1-F,scaling=1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.04 methylamine--trifluoromethane 1.50 curve: 3.09.04 curve_name: methylamine--trifluoromethane curve_x: 1.50 shortname: 3.09.04_1.50_methylamine--trifluoromethane geometry: NCIA_D442x10:3.09.04_150 reference_value: -0.411 group: Halogens tags: "N-F,N1-F,scaling=1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.04 methylamine--trifluoromethane 2.00 curve: 3.09.04 curve_name: methylamine--trifluoromethane curve_x: 2.00 shortname: 3.09.04_2.00_methylamine--trifluoromethane geometry: NCIA_D442x10:3.09.04_200 reference_value: -0.152 group: Halogens tags: "N-F,N1-F,scaling=2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.08 diazene--fluorine 0.80 curve: 3.09.08 curve_name: diazene--fluorine curve_x: 0.80 shortname: 3.09.08_0.80_diazene--fluorine geometry: NCIA_D442x10:3.09.08_080 reference_value: 1.268 group: Halogens tags: "N-F,N2-F,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.08 diazene--fluorine 0.85 curve: 3.09.08 curve_name: diazene--fluorine curve_x: 0.85 shortname: 3.09.08_0.85_diazene--fluorine geometry: NCIA_D442x10:3.09.08_085 reference_value: 0.330 group: Halogens tags: "N-F,N2-F,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.08 diazene--fluorine 0.90 curve: 3.09.08 curve_name: diazene--fluorine curve_x: 0.90 shortname: 3.09.08_0.90_diazene--fluorine geometry: NCIA_D442x10:3.09.08_090 reference_value: -0.170 group: Halogens tags: "N-F,N2-F,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.08 diazene--fluorine 0.95 curve: 3.09.08 curve_name: diazene--fluorine curve_x: 0.95 shortname: 3.09.08_0.95_diazene--fluorine geometry: NCIA_D442x10:3.09.08_095 reference_value: -0.411 group: Halogens tags: "N-F,N2-F,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.08 diazene--fluorine 1.00 curve: 3.09.08 curve_name: diazene--fluorine curve_x: 1.00 shortname: 3.09.08_1.00_diazene--fluorine geometry: NCIA_D442x10:3.09.08_100 reference_value: -0.504 group: Halogens tags: "N-F,N2-F,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.08 diazene--fluorine 1.05 curve: 3.09.08 curve_name: diazene--fluorine curve_x: 1.05 shortname: 3.09.08_1.05_diazene--fluorine geometry: NCIA_D442x10:3.09.08_105 reference_value: -0.513 group: Halogens tags: "N-F,N2-F,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.08 diazene--fluorine 1.10 curve: 3.09.08 curve_name: diazene--fluorine curve_x: 1.10 shortname: 3.09.08_1.10_diazene--fluorine geometry: NCIA_D442x10:3.09.08_110 reference_value: -0.481 group: Halogens tags: "N-F,N2-F,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.08 diazene--fluorine 1.25 curve: 3.09.08 curve_name: diazene--fluorine curve_x: 1.25 shortname: 3.09.08_1.25_diazene--fluorine geometry: NCIA_D442x10:3.09.08_125 reference_value: -0.319 group: Halogens tags: "N-F,N2-F,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.08 diazene--fluorine 1.50 curve: 3.09.08 curve_name: diazene--fluorine curve_x: 1.50 shortname: 3.09.08_1.50_diazene--fluorine geometry: NCIA_D442x10:3.09.08_150 reference_value: -0.131 group: Halogens tags: "N-F,N2-F,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.08 diazene--fluorine 2.00 curve: 3.09.08 curve_name: diazene--fluorine curve_x: 2.00 shortname: 3.09.08_2.00_diazene--fluorine geometry: NCIA_D442x10:3.09.08_200 reference_value: -0.022 group: Halogens tags: "N-F,N2-F,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.10 diazomethane--fluorine 0.80 curve: 3.09.10 curve_name: diazomethane--fluorine curve_x: 0.80 shortname: 3.09.10_0.80_diazomethane--fluorine geometry: NCIA_D442x10:3.09.10_080 reference_value: 1.401 group: Halogens tags: "N-F,N3-F,scaling=0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.10 diazomethane--fluorine 0.85 curve: 3.09.10 curve_name: diazomethane--fluorine curve_x: 0.85 shortname: 3.09.10_0.85_diazomethane--fluorine geometry: NCIA_D442x10:3.09.10_085 reference_value: 0.033 group: Halogens tags: "N-F,N3-F,scaling=0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.10 diazomethane--fluorine 0.90 curve: 3.09.10 curve_name: diazomethane--fluorine curve_x: 0.90 shortname: 3.09.10_0.90_diazomethane--fluorine geometry: NCIA_D442x10:3.09.10_090 reference_value: -0.620 group: Halogens tags: "N-F,N3-F,scaling=0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.10 diazomethane--fluorine 0.95 curve: 3.09.10 curve_name: diazomethane--fluorine curve_x: 0.95 shortname: 3.09.10_0.95_diazomethane--fluorine geometry: NCIA_D442x10:3.09.10_095 reference_value: -0.879 group: Halogens tags: "N-F,N3-F,scaling=0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.10 diazomethane--fluorine 1.00 curve: 3.09.10 curve_name: diazomethane--fluorine curve_x: 1.00 shortname: 3.09.10_1.00_diazomethane--fluorine geometry: NCIA_D442x10:3.09.10_100 reference_value: -0.930 group: Halogens tags: "N-F,N3-F,scaling=1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.10 diazomethane--fluorine 1.05 curve: 3.09.10 curve_name: diazomethane--fluorine curve_x: 1.05 shortname: 3.09.10_1.05_diazomethane--fluorine geometry: NCIA_D442x10:3.09.10_105 reference_value: -0.881 group: Halogens tags: "N-F,N3-F,scaling=1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.10 diazomethane--fluorine 1.10 curve: 3.09.10 curve_name: diazomethane--fluorine curve_x: 1.10 shortname: 3.09.10_1.10_diazomethane--fluorine geometry: NCIA_D442x10:3.09.10_110 reference_value: -0.789 group: Halogens tags: "N-F,N3-F,scaling=1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.10 diazomethane--fluorine 1.25 curve: 3.09.10 curve_name: diazomethane--fluorine curve_x: 1.25 shortname: 3.09.10_1.25_diazomethane--fluorine geometry: NCIA_D442x10:3.09.10_125 reference_value: -0.498 group: Halogens tags: "N-F,N3-F,scaling=1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.10 diazomethane--fluorine 1.50 curve: 3.09.10 curve_name: diazomethane--fluorine curve_x: 1.50 shortname: 3.09.10_1.50_diazomethane--fluorine geometry: NCIA_D442x10:3.09.10_150 reference_value: -0.221 group: Halogens tags: "N-F,N3-F,scaling=1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.10 diazomethane--fluorine 2.00 curve: 3.09.10 curve_name: diazomethane--fluorine curve_x: 2.00 shortname: 3.09.10_2.00_diazomethane--fluorine geometry: NCIA_D442x10:3.09.10_200 reference_value: -0.061 group: Halogens tags: "N-F,N3-F,scaling=2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.01 135triazine--tetrachloroethylene 0.80 curve: 3.10.01 curve_name: 135triazine--tetrachloroethylene curve_x: 0.80 shortname: 3.10.01_0.80_135triazine--tetrachloroethylene geometry: NCIA_D442x10:3.10.01_080 reference_value: 7.321 group: Halogens tags: "N-Cl,N0-Cl,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.01 135triazine--tetrachloroethylene 0.85 curve: 3.10.01 curve_name: 135triazine--tetrachloroethylene curve_x: 0.85 shortname: 3.10.01_0.85_135triazine--tetrachloroethylene geometry: NCIA_D442x10:3.10.01_085 reference_value: 0.501 group: Halogens tags: "N-Cl,N0-Cl,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.01 135triazine--tetrachloroethylene 0.90 curve: 3.10.01 curve_name: 135triazine--tetrachloroethylene curve_x: 0.90 shortname: 3.10.01_0.90_135triazine--tetrachloroethylene geometry: NCIA_D442x10:3.10.01_090 reference_value: -2.778 group: Halogens tags: "N-Cl,N0-Cl,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.01 135triazine--tetrachloroethylene 0.95 curve: 3.10.01 curve_name: 135triazine--tetrachloroethylene curve_x: 0.95 shortname: 3.10.01_0.95_135triazine--tetrachloroethylene geometry: NCIA_D442x10:3.10.01_095 reference_value: -4.072 group: Halogens tags: "N-Cl,N0-Cl,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.01 135triazine--tetrachloroethylene 1.00 curve: 3.10.01 curve_name: 135triazine--tetrachloroethylene curve_x: 1.00 shortname: 3.10.01_1.00_135triazine--tetrachloroethylene geometry: NCIA_D442x10:3.10.01_100 reference_value: -4.314 group: Halogens tags: "N-Cl,N0-Cl,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.01 135triazine--tetrachloroethylene 1.05 curve: 3.10.01 curve_name: 135triazine--tetrachloroethylene curve_x: 1.05 shortname: 3.10.01_1.05_135triazine--tetrachloroethylene geometry: NCIA_D442x10:3.10.01_105 reference_value: -4.044 group: Halogens tags: "N-Cl,N0-Cl,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.01 135triazine--tetrachloroethylene 1.10 curve: 3.10.01 curve_name: 135triazine--tetrachloroethylene curve_x: 1.10 shortname: 3.10.01_1.10_135triazine--tetrachloroethylene geometry: NCIA_D442x10:3.10.01_110 reference_value: -3.565 group: Halogens tags: "N-Cl,N0-Cl,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.01 135triazine--tetrachloroethylene 1.25 curve: 3.10.01 curve_name: 135triazine--tetrachloroethylene curve_x: 1.25 shortname: 3.10.01_1.25_135triazine--tetrachloroethylene geometry: NCIA_D442x10:3.10.01_125 reference_value: -2.089 group: Halogens tags: "N-Cl,N0-Cl,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.01 135triazine--tetrachloroethylene 1.50 curve: 3.10.01 curve_name: 135triazine--tetrachloroethylene curve_x: 1.50 shortname: 3.10.01_1.50_135triazine--tetrachloroethylene geometry: NCIA_D442x10:3.10.01_150 reference_value: -0.784 group: Halogens tags: "N-Cl,N0-Cl,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.01 135triazine--tetrachloroethylene 2.00 curve: 3.10.01 curve_name: 135triazine--tetrachloroethylene curve_x: 2.00 shortname: 3.10.01_2.00_135triazine--tetrachloroethylene geometry: NCIA_D442x10:3.10.01_200 reference_value: -0.152 group: Halogens tags: "N-Cl,N0-Cl,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.05 nitrogen--chlorine 0.80 curve: 3.10.05 curve_name: nitrogen--chlorine curve_x: 0.80 shortname: 3.10.05_0.80_nitrogen--chlorine geometry: NCIA_D442x10:3.10.05_080 reference_value: 3.075 group: Halogens tags: "N-Cl,N3-Cl,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.05 nitrogen--chlorine 0.85 curve: 3.10.05 curve_name: nitrogen--chlorine curve_x: 0.85 shortname: 3.10.05_0.85_nitrogen--chlorine geometry: NCIA_D442x10:3.10.05_085 reference_value: 0.842 group: Halogens tags: "N-Cl,N3-Cl,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.05 nitrogen--chlorine 0.90 curve: 3.10.05 curve_name: nitrogen--chlorine curve_x: 0.90 shortname: 3.10.05_0.90_nitrogen--chlorine geometry: NCIA_D442x10:3.10.05_090 reference_value: -0.198 group: Halogens tags: "N-Cl,N3-Cl,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.05 nitrogen--chlorine 0.95 curve: 3.10.05 curve_name: nitrogen--chlorine curve_x: 0.95 shortname: 3.10.05_0.95_nitrogen--chlorine geometry: NCIA_D442x10:3.10.05_095 reference_value: -0.616 group: Halogens tags: "N-Cl,N3-Cl,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.05 nitrogen--chlorine 1.00 curve: 3.10.05 curve_name: nitrogen--chlorine curve_x: 1.00 shortname: 3.10.05_1.00_nitrogen--chlorine geometry: NCIA_D442x10:3.10.05_100 reference_value: -0.726 group: Halogens tags: "N-Cl,N3-Cl,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.05 nitrogen--chlorine 1.05 curve: 3.10.05 curve_name: nitrogen--chlorine curve_x: 1.05 shortname: 3.10.05_1.05_nitrogen--chlorine geometry: NCIA_D442x10:3.10.05_105 reference_value: -0.695 group: Halogens tags: "N-Cl,N3-Cl,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.05 nitrogen--chlorine 1.10 curve: 3.10.05 curve_name: nitrogen--chlorine curve_x: 1.10 shortname: 3.10.05_1.10_nitrogen--chlorine geometry: NCIA_D442x10:3.10.05_110 reference_value: -0.612 group: Halogens tags: "N-Cl,N3-Cl,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.05 nitrogen--chlorine 1.25 curve: 3.10.05 curve_name: nitrogen--chlorine curve_x: 1.25 shortname: 3.10.05_1.25_nitrogen--chlorine geometry: NCIA_D442x10:3.10.05_125 reference_value: -0.345 group: Halogens tags: "N-Cl,N3-Cl,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.05 nitrogen--chlorine 1.50 curve: 3.10.05 curve_name: nitrogen--chlorine curve_x: 1.50 shortname: 3.10.05_1.50_nitrogen--chlorine geometry: NCIA_D442x10:3.10.05_150 reference_value: -0.123 group: Halogens tags: "N-Cl,N3-Cl,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.05 nitrogen--chlorine 2.00 curve: 3.10.05 curve_name: nitrogen--chlorine curve_x: 2.00 shortname: 3.10.05_2.00_nitrogen--chlorine geometry: NCIA_D442x10:3.10.05_200 reference_value: -0.023 group: Halogens tags: "N-Cl,N3-Cl,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.09 methylamine--chlorine 0.80 curve: 3.10.09 curve_name: methylamine--chlorine curve_x: 0.80 shortname: 3.10.09_0.80_methylamine--chlorine geometry: NCIA_D442x10:3.10.09_080 reference_value: 1.806 group: Halogens tags: "N-Cl,N1-Cl,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.09 methylamine--chlorine 0.85 curve: 3.10.09 curve_name: methylamine--chlorine curve_x: 0.85 shortname: 3.10.09_0.85_methylamine--chlorine geometry: NCIA_D442x10:3.10.09_085 reference_value: -0.138 group: Halogens tags: "N-Cl,N1-Cl,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.09 methylamine--chlorine 0.90 curve: 3.10.09 curve_name: methylamine--chlorine curve_x: 0.90 shortname: 3.10.09_0.90_methylamine--chlorine geometry: NCIA_D442x10:3.10.09_090 reference_value: -1.102 group: Halogens tags: "N-Cl,N1-Cl,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.09 methylamine--chlorine 0.95 curve: 3.10.09 curve_name: methylamine--chlorine curve_x: 0.95 shortname: 3.10.09_0.95_methylamine--chlorine geometry: NCIA_D442x10:3.10.09_095 reference_value: -1.496 group: Halogens tags: "N-Cl,N1-Cl,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.09 methylamine--chlorine 1.00 curve: 3.10.09 curve_name: methylamine--chlorine curve_x: 1.00 shortname: 3.10.09_1.00_methylamine--chlorine geometry: NCIA_D442x10:3.10.09_100 reference_value: -1.572 group: Halogens tags: "N-Cl,N1-Cl,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.09 methylamine--chlorine 1.05 curve: 3.10.09 curve_name: methylamine--chlorine curve_x: 1.05 shortname: 3.10.09_1.05_methylamine--chlorine geometry: NCIA_D442x10:3.10.09_105 reference_value: -1.488 group: Halogens tags: "N-Cl,N1-Cl,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.09 methylamine--chlorine 1.10 curve: 3.10.09 curve_name: methylamine--chlorine curve_x: 1.10 shortname: 3.10.09_1.10_methylamine--chlorine geometry: NCIA_D442x10:3.10.09_110 reference_value: -1.331 group: Halogens tags: "N-Cl,N1-Cl,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.09 methylamine--chlorine 1.25 curve: 3.10.09 curve_name: methylamine--chlorine curve_x: 1.25 shortname: 3.10.09_1.25_methylamine--chlorine geometry: NCIA_D442x10:3.10.09_125 reference_value: -0.822 group: Halogens tags: "N-Cl,N1-Cl,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.09 methylamine--chlorine 1.50 curve: 3.10.09 curve_name: methylamine--chlorine curve_x: 1.50 shortname: 3.10.09_1.50_methylamine--chlorine geometry: NCIA_D442x10:3.10.09_150 reference_value: -0.331 group: Halogens tags: "N-Cl,N1-Cl,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.09 methylamine--chlorine 2.00 curve: 3.10.09 curve_name: methylamine--chlorine curve_x: 2.00 shortname: 3.10.09_2.00_methylamine--chlorine geometry: NCIA_D442x10:3.10.09_200 reference_value: -0.075 group: Halogens tags: "N-Cl,N1-Cl,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.13 hydrogenazide--trichloromethane 0.80 curve: 3.10.13 curve_name: hydrogenazide--trichloromethane curve_x: 0.80 shortname: 3.10.13_0.80_hydrogenazide--trichloromethane geometry: NCIA_D442x10:3.10.13_080 reference_value: 0.239 group: Halogens tags: "N-Cl,N2-Cl,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.13 hydrogenazide--trichloromethane 0.85 curve: 3.10.13 curve_name: hydrogenazide--trichloromethane curve_x: 0.85 shortname: 3.10.13_0.85_hydrogenazide--trichloromethane geometry: NCIA_D442x10:3.10.13_085 reference_value: -1.563 group: Halogens tags: "N-Cl,N2-Cl,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.13 hydrogenazide--trichloromethane 0.90 curve: 3.10.13 curve_name: hydrogenazide--trichloromethane curve_x: 0.90 shortname: 3.10.13_0.90_hydrogenazide--trichloromethane geometry: NCIA_D442x10:3.10.13_090 reference_value: -2.519 group: Halogens tags: "N-Cl,N2-Cl,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.13 hydrogenazide--trichloromethane 0.95 curve: 3.10.13 curve_name: hydrogenazide--trichloromethane curve_x: 0.95 shortname: 3.10.13_0.95_hydrogenazide--trichloromethane geometry: NCIA_D442x10:3.10.13_095 reference_value: -2.941 group: Halogens tags: "N-Cl,N2-Cl,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.13 hydrogenazide--trichloromethane 1.00 curve: 3.10.13 curve_name: hydrogenazide--trichloromethane curve_x: 1.00 shortname: 3.10.13_1.00_hydrogenazide--trichloromethane geometry: NCIA_D442x10:3.10.13_100 reference_value: -3.036 group: Halogens tags: "N-Cl,N2-Cl,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.13 hydrogenazide--trichloromethane 1.05 curve: 3.10.13 curve_name: hydrogenazide--trichloromethane curve_x: 1.05 shortname: 3.10.13_1.05_hydrogenazide--trichloromethane geometry: NCIA_D442x10:3.10.13_105 reference_value: -2.941 group: Halogens tags: "N-Cl,N2-Cl,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.13 hydrogenazide--trichloromethane 1.10 curve: 3.10.13 curve_name: hydrogenazide--trichloromethane curve_x: 1.10 shortname: 3.10.13_1.10_hydrogenazide--trichloromethane geometry: NCIA_D442x10:3.10.13_110 reference_value: -2.745 group: Halogens tags: "N-Cl,N2-Cl,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.13 hydrogenazide--trichloromethane 1.25 curve: 3.10.13 curve_name: hydrogenazide--trichloromethane curve_x: 1.25 shortname: 3.10.13_1.25_hydrogenazide--trichloromethane geometry: NCIA_D442x10:3.10.13_125 reference_value: -2.004 group: Halogens tags: "N-Cl,N2-Cl,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.13 hydrogenazide--trichloromethane 1.50 curve: 3.10.13 curve_name: hydrogenazide--trichloromethane curve_x: 1.50 shortname: 3.10.13_1.50_hydrogenazide--trichloromethane geometry: NCIA_D442x10:3.10.13_150 reference_value: -1.083 group: Halogens tags: "N-Cl,N2-Cl,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.13 hydrogenazide--trichloromethane 2.00 curve: 3.10.13 curve_name: hydrogenazide--trichloromethane curve_x: 2.00 shortname: 3.10.13_2.00_hydrogenazide--trichloromethane geometry: NCIA_D442x10:3.10.13_200 reference_value: -0.373 group: Halogens tags: "N-Cl,N2-Cl,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.02 135triazine--bromine 0.80 curve: 3.11.02 curve_name: 135triazine--bromine curve_x: 0.80 shortname: 3.11.02_0.80_135triazine--bromine geometry: NCIA_D442x10:3.11.02_080 reference_value: 4.693 group: Halogens tags: "N-Br,N0-Br,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.02 135triazine--bromine 0.85 curve: 3.11.02 curve_name: 135triazine--bromine curve_x: 0.85 shortname: 3.11.02_0.85_135triazine--bromine geometry: NCIA_D442x10:3.11.02_085 reference_value: 0.298 group: Halogens tags: "N-Br,N0-Br,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.02 135triazine--bromine 0.90 curve: 3.11.02 curve_name: 135triazine--bromine curve_x: 0.90 shortname: 3.11.02_0.90_135triazine--bromine geometry: NCIA_D442x10:3.11.02_090 reference_value: -1.784 group: Halogens tags: "N-Br,N0-Br,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.02 135triazine--bromine 0.95 curve: 3.11.02 curve_name: 135triazine--bromine curve_x: 0.95 shortname: 3.11.02_0.95_135triazine--bromine geometry: NCIA_D442x10:3.11.02_095 reference_value: -2.580 group: Halogens tags: "N-Br,N0-Br,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.02 135triazine--bromine 1.00 curve: 3.11.02 curve_name: 135triazine--bromine curve_x: 1.00 shortname: 3.11.02_1.00_135triazine--bromine geometry: NCIA_D442x10:3.11.02_100 reference_value: -2.704 group: Halogens tags: "N-Br,N0-Br,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.02 135triazine--bromine 1.05 curve: 3.11.02 curve_name: 135triazine--bromine curve_x: 1.05 shortname: 3.11.02_1.05_135triazine--bromine geometry: NCIA_D442x10:3.11.02_105 reference_value: -2.509 group: Halogens tags: "N-Br,N0-Br,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.02 135triazine--bromine 1.10 curve: 3.11.02 curve_name: 135triazine--bromine curve_x: 1.10 shortname: 3.11.02_1.10_135triazine--bromine geometry: NCIA_D442x10:3.11.02_110 reference_value: -2.189 group: Halogens tags: "N-Br,N0-Br,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.02 135triazine--bromine 1.25 curve: 3.11.02 curve_name: 135triazine--bromine curve_x: 1.25 shortname: 3.11.02_1.25_135triazine--bromine geometry: NCIA_D442x10:3.11.02_125 reference_value: -1.245 group: Halogens tags: "N-Br,N0-Br,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.02 135triazine--bromine 1.50 curve: 3.11.02 curve_name: 135triazine--bromine curve_x: 1.50 shortname: 3.11.02_1.50_135triazine--bromine geometry: NCIA_D442x10:3.11.02_150 reference_value: -0.441 group: Halogens tags: "N-Br,N0-Br,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.02 135triazine--bromine 2.00 curve: 3.11.02 curve_name: 135triazine--bromine curve_x: 2.00 shortname: 3.11.02_2.00_135triazine--bromine geometry: NCIA_D442x10:3.11.02_200 reference_value: -0.077 group: Halogens tags: "N-Br,N0-Br,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.04 hydrazine--tetrabromomethane 0.80 curve: 3.11.04 curve_name: hydrazine--tetrabromomethane curve_x: 0.80 shortname: 3.11.04_0.80_hydrazine--tetrabromomethane geometry: NCIA_D442x10:3.11.04_080 reference_value: 1.393 group: Halogens tags: "N-Br,N1-Br,scaling=0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.04 hydrazine--tetrabromomethane 0.85 curve: 3.11.04 curve_name: hydrazine--tetrabromomethane curve_x: 0.85 shortname: 3.11.04_0.85_hydrazine--tetrabromomethane geometry: NCIA_D442x10:3.11.04_085 reference_value: -0.754 group: Halogens tags: "N-Br,N1-Br,scaling=0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.04 hydrazine--tetrabromomethane 0.90 curve: 3.11.04 curve_name: hydrazine--tetrabromomethane curve_x: 0.90 shortname: 3.11.04_0.90_hydrazine--tetrabromomethane geometry: NCIA_D442x10:3.11.04_090 reference_value: -1.900 group: Halogens tags: "N-Br,N1-Br,scaling=0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.04 hydrazine--tetrabromomethane 0.95 curve: 3.11.04 curve_name: hydrazine--tetrabromomethane curve_x: 0.95 shortname: 3.11.04_0.95_hydrazine--tetrabromomethane geometry: NCIA_D442x10:3.11.04_095 reference_value: -2.412 group: Halogens tags: "N-Br,N1-Br,scaling=0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.04 hydrazine--tetrabromomethane 1.00 curve: 3.11.04 curve_name: hydrazine--tetrabromomethane curve_x: 1.00 shortname: 3.11.04_1.00_hydrazine--tetrabromomethane geometry: NCIA_D442x10:3.11.04_100 reference_value: -2.540 group: Halogens tags: "N-Br,N1-Br,scaling=1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.04 hydrazine--tetrabromomethane 1.05 curve: 3.11.04 curve_name: hydrazine--tetrabromomethane curve_x: 1.05 shortname: 3.11.04_1.05_hydrazine--tetrabromomethane geometry: NCIA_D442x10:3.11.04_105 reference_value: -2.450 group: Halogens tags: "N-Br,N1-Br,scaling=1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.04 hydrazine--tetrabromomethane 1.10 curve: 3.11.04 curve_name: hydrazine--tetrabromomethane curve_x: 1.10 shortname: 3.11.04_1.10_hydrazine--tetrabromomethane geometry: NCIA_D442x10:3.11.04_110 reference_value: -2.247 group: Halogens tags: "N-Br,N1-Br,scaling=1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.04 hydrazine--tetrabromomethane 1.25 curve: 3.11.04 curve_name: hydrazine--tetrabromomethane curve_x: 1.25 shortname: 3.11.04_1.25_hydrazine--tetrabromomethane geometry: NCIA_D442x10:3.11.04_125 reference_value: -1.491 group: Halogens tags: "N-Br,N1-Br,scaling=1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.04 hydrazine--tetrabromomethane 1.50 curve: 3.11.04 curve_name: hydrazine--tetrabromomethane curve_x: 1.50 shortname: 3.11.04_1.50_hydrazine--tetrabromomethane geometry: NCIA_D442x10:3.11.04_150 reference_value: -0.637 group: Halogens tags: "N-Br,N1-Br,scaling=1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.04 hydrazine--tetrabromomethane 2.00 curve: 3.11.04 curve_name: hydrazine--tetrabromomethane curve_x: 2.00 shortname: 3.11.04_2.00_hydrazine--tetrabromomethane geometry: NCIA_D442x10:3.11.04_200 reference_value: -0.131 group: Halogens tags: "N-Br,N1-Br,scaling=2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.06 methylazide--bromomethane 0.80 curve: 3.11.06 curve_name: methylazide--bromomethane curve_x: 0.80 shortname: 3.11.06_0.80_methylazide--bromomethane geometry: NCIA_D442x10:3.11.06_080 reference_value: -0.164 group: Halogens tags: "N-Br,N2-Br,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.06 methylazide--bromomethane 0.85 curve: 3.11.06 curve_name: methylazide--bromomethane curve_x: 0.85 shortname: 3.11.06_0.85_methylazide--bromomethane geometry: NCIA_D442x10:3.11.06_085 reference_value: -2.164 group: Halogens tags: "N-Br,N2-Br,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.06 methylazide--bromomethane 0.90 curve: 3.11.06 curve_name: methylazide--bromomethane curve_x: 0.90 shortname: 3.11.06_0.90_methylazide--bromomethane geometry: NCIA_D442x10:3.11.06_090 reference_value: -3.177 group: Halogens tags: "N-Br,N2-Br,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.06 methylazide--bromomethane 0.95 curve: 3.11.06 curve_name: methylazide--bromomethane curve_x: 0.95 shortname: 3.11.06_0.95_methylazide--bromomethane geometry: NCIA_D442x10:3.11.06_095 reference_value: -3.575 group: Halogens tags: "N-Br,N2-Br,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.06 methylazide--bromomethane 1.00 curve: 3.11.06 curve_name: methylazide--bromomethane curve_x: 1.00 shortname: 3.11.06_1.00_methylazide--bromomethane geometry: NCIA_D442x10:3.11.06_100 reference_value: -3.605 group: Halogens tags: "N-Br,N2-Br,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.06 methylazide--bromomethane 1.05 curve: 3.11.06 curve_name: methylazide--bromomethane curve_x: 1.05 shortname: 3.11.06_1.05_methylazide--bromomethane geometry: NCIA_D442x10:3.11.06_105 reference_value: -3.430 group: Halogens tags: "N-Br,N2-Br,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.06 methylazide--bromomethane 1.10 curve: 3.11.06 curve_name: methylazide--bromomethane curve_x: 1.10 shortname: 3.11.06_1.10_methylazide--bromomethane geometry: NCIA_D442x10:3.11.06_110 reference_value: -3.152 group: Halogens tags: "N-Br,N2-Br,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.06 methylazide--bromomethane 1.25 curve: 3.11.06 curve_name: methylazide--bromomethane curve_x: 1.25 shortname: 3.11.06_1.25_methylazide--bromomethane geometry: NCIA_D442x10:3.11.06_125 reference_value: -2.210 group: Halogens tags: "N-Br,N2-Br,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.06 methylazide--bromomethane 1.50 curve: 3.11.06 curve_name: methylazide--bromomethane curve_x: 1.50 shortname: 3.11.06_1.50_methylazide--bromomethane geometry: NCIA_D442x10:3.11.06_150 reference_value: -1.133 group: Halogens tags: "N-Br,N2-Br,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.06 methylazide--bromomethane 2.00 curve: 3.11.06 curve_name: methylazide--bromomethane curve_x: 2.00 shortname: 3.11.06_2.00_methylazide--bromomethane geometry: NCIA_D442x10:3.11.06_200 reference_value: -0.371 group: Halogens tags: "N-Br,N2-Br,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.08 nitrogen--bromomethane 0.80 curve: 3.11.08 curve_name: nitrogen--bromomethane curve_x: 0.80 shortname: 3.11.08_0.80_nitrogen--bromomethane geometry: NCIA_D442x10:3.11.08_080 reference_value: 0.756 group: Halogens tags: "N-Br,N3-Br,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.08 nitrogen--bromomethane 0.85 curve: 3.11.08 curve_name: nitrogen--bromomethane curve_x: 0.85 shortname: 3.11.08_0.85_nitrogen--bromomethane geometry: NCIA_D442x10:3.11.08_085 reference_value: -0.219 group: Halogens tags: "N-Br,N3-Br,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.08 nitrogen--bromomethane 0.90 curve: 3.11.08 curve_name: nitrogen--bromomethane curve_x: 0.90 shortname: 3.11.08_0.90_nitrogen--bromomethane geometry: NCIA_D442x10:3.11.08_090 reference_value: -0.738 group: Halogens tags: "N-Br,N3-Br,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.08 nitrogen--bromomethane 0.95 curve: 3.11.08 curve_name: nitrogen--bromomethane curve_x: 0.95 shortname: 3.11.08_0.95_nitrogen--bromomethane geometry: NCIA_D442x10:3.11.08_095 reference_value: -0.975 group: Halogens tags: "N-Br,N3-Br,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.08 nitrogen--bromomethane 1.00 curve: 3.11.08 curve_name: nitrogen--bromomethane curve_x: 1.00 shortname: 3.11.08_1.00_nitrogen--bromomethane geometry: NCIA_D442x10:3.11.08_100 reference_value: -1.044 group: Halogens tags: "N-Br,N3-Br,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.08 nitrogen--bromomethane 1.05 curve: 3.11.08 curve_name: nitrogen--bromomethane curve_x: 1.05 shortname: 3.11.08_1.05_nitrogen--bromomethane geometry: NCIA_D442x10:3.11.08_105 reference_value: -1.019 group: Halogens tags: "N-Br,N3-Br,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.08 nitrogen--bromomethane 1.10 curve: 3.11.08 curve_name: nitrogen--bromomethane curve_x: 1.10 shortname: 3.11.08_1.10_nitrogen--bromomethane geometry: NCIA_D442x10:3.11.08_110 reference_value: -0.945 group: Halogens tags: "N-Br,N3-Br,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.08 nitrogen--bromomethane 1.25 curve: 3.11.08 curve_name: nitrogen--bromomethane curve_x: 1.25 shortname: 3.11.08_1.25_nitrogen--bromomethane geometry: NCIA_D442x10:3.11.08_125 reference_value: -0.654 group: Halogens tags: "N-Br,N3-Br,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.08 nitrogen--bromomethane 1.50 curve: 3.11.08 curve_name: nitrogen--bromomethane curve_x: 1.50 shortname: 3.11.08_1.50_nitrogen--bromomethane geometry: NCIA_D442x10:3.11.08_150 reference_value: -0.312 group: Halogens tags: "N-Br,N3-Br,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.08 nitrogen--bromomethane 2.00 curve: 3.11.08 curve_name: nitrogen--bromomethane curve_x: 2.00 shortname: 3.11.08_2.00_nitrogen--bromomethane geometry: NCIA_D442x10:3.11.08_200 reference_value: -0.085 group: Halogens tags: "N-Br,N3-Br,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.04 135triazine--diiodomethane 0.80 curve: 3.12.04 curve_name: 135triazine--diiodomethane curve_x: 0.80 shortname: 3.12.04_0.80_135triazine--diiodomethane geometry: NCIA_D442x10:3.12.04_080 reference_value: -0.292 group: Halogens tags: "N-I,N0-I,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.04 135triazine--diiodomethane 0.85 curve: 3.12.04 curve_name: 135triazine--diiodomethane curve_x: 0.85 shortname: 3.12.04_0.85_135triazine--diiodomethane geometry: NCIA_D442x10:3.12.04_085 reference_value: -2.722 group: Halogens tags: "N-I,N0-I,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.04 135triazine--diiodomethane 0.90 curve: 3.12.04 curve_name: 135triazine--diiodomethane curve_x: 0.90 shortname: 3.12.04_0.90_135triazine--diiodomethane geometry: NCIA_D442x10:3.12.04_090 reference_value: -4.073 group: Halogens tags: "N-I,N0-I,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.04 135triazine--diiodomethane 0.95 curve: 3.12.04 curve_name: 135triazine--diiodomethane curve_x: 0.95 shortname: 3.12.04_0.95_135triazine--diiodomethane geometry: NCIA_D442x10:3.12.04_095 reference_value: -4.709 group: Halogens tags: "N-I,N0-I,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.04 135triazine--diiodomethane 1.00 curve: 3.12.04 curve_name: 135triazine--diiodomethane curve_x: 1.00 shortname: 3.12.04_1.00_135triazine--diiodomethane geometry: NCIA_D442x10:3.12.04_100 reference_value: -4.884 group: Halogens tags: "N-I,N0-I,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.04 135triazine--diiodomethane 1.05 curve: 3.12.04 curve_name: 135triazine--diiodomethane curve_x: 1.05 shortname: 3.12.04_1.05_135triazine--diiodomethane geometry: NCIA_D442x10:3.12.04_105 reference_value: -4.775 group: Halogens tags: "N-I,N0-I,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.04 135triazine--diiodomethane 1.10 curve: 3.12.04 curve_name: 135triazine--diiodomethane curve_x: 1.10 shortname: 3.12.04_1.10_135triazine--diiodomethane geometry: NCIA_D442x10:3.12.04_110 reference_value: -4.502 group: Halogens tags: "N-I,N0-I,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.04 135triazine--diiodomethane 1.25 curve: 3.12.04 curve_name: 135triazine--diiodomethane curve_x: 1.25 shortname: 3.12.04_1.25_135triazine--diiodomethane geometry: NCIA_D442x10:3.12.04_125 reference_value: -3.362 group: Halogens tags: "N-I,N0-I,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.04 135triazine--diiodomethane 1.50 curve: 3.12.04 curve_name: 135triazine--diiodomethane curve_x: 1.50 shortname: 3.12.04_1.50_135triazine--diiodomethane geometry: NCIA_D442x10:3.12.04_150 reference_value: -1.796 group: Halogens tags: "N-I,N0-I,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.04 135triazine--diiodomethane 2.00 curve: 3.12.04 curve_name: 135triazine--diiodomethane curve_x: 2.00 shortname: 3.12.04_2.00_135triazine--diiodomethane geometry: NCIA_D442x10:3.12.04_200 reference_value: -0.519 group: Halogens tags: "N-I,N0-I,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.08 hydrogenazide--tetraiodomethane 0.80 curve: 3.12.08 curve_name: hydrogenazide--tetraiodomethane curve_x: 0.80 shortname: 3.12.08_0.80_hydrogenazide--tetraiodomethane geometry: NCIA_D442x10:3.12.08_080 reference_value: 0.859 group: Halogens tags: "N-I,N2-I,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.08 hydrogenazide--tetraiodomethane 0.85 curve: 3.12.08 curve_name: hydrogenazide--tetraiodomethane curve_x: 0.85 shortname: 3.12.08_0.85_hydrogenazide--tetraiodomethane geometry: NCIA_D442x10:3.12.08_085 reference_value: -1.530 group: Halogens tags: "N-I,N2-I,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.08 hydrogenazide--tetraiodomethane 0.90 curve: 3.12.08 curve_name: hydrogenazide--tetraiodomethane curve_x: 0.90 shortname: 3.12.08_0.90_hydrogenazide--tetraiodomethane geometry: NCIA_D442x10:3.12.08_090 reference_value: -2.861 group: Halogens tags: "N-I,N2-I,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.08 hydrogenazide--tetraiodomethane 0.95 curve: 3.12.08 curve_name: hydrogenazide--tetraiodomethane curve_x: 0.95 shortname: 3.12.08_0.95_hydrogenazide--tetraiodomethane geometry: NCIA_D442x10:3.12.08_095 reference_value: -3.498 group: Halogens tags: "N-I,N2-I,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.08 hydrogenazide--tetraiodomethane 1.00 curve: 3.12.08 curve_name: hydrogenazide--tetraiodomethane curve_x: 1.00 shortname: 3.12.08_1.00_hydrogenazide--tetraiodomethane geometry: NCIA_D442x10:3.12.08_100 reference_value: -3.695 group: Halogens tags: "N-I,N2-I,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.08 hydrogenazide--tetraiodomethane 1.05 curve: 3.12.08 curve_name: hydrogenazide--tetraiodomethane curve_x: 1.05 shortname: 3.12.08_1.05_hydrogenazide--tetraiodomethane geometry: NCIA_D442x10:3.12.08_105 reference_value: -3.625 group: Halogens tags: "N-I,N2-I,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.08 hydrogenazide--tetraiodomethane 1.10 curve: 3.12.08 curve_name: hydrogenazide--tetraiodomethane curve_x: 1.10 shortname: 3.12.08_1.10_hydrogenazide--tetraiodomethane geometry: NCIA_D442x10:3.12.08_110 reference_value: -3.406 group: Halogens tags: "N-I,N2-I,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.08 hydrogenazide--tetraiodomethane 1.25 curve: 3.12.08 curve_name: hydrogenazide--tetraiodomethane curve_x: 1.25 shortname: 3.12.08_1.25_hydrogenazide--tetraiodomethane geometry: NCIA_D442x10:3.12.08_125 reference_value: -2.477 group: Halogens tags: "N-I,N2-I,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.08 hydrogenazide--tetraiodomethane 1.50 curve: 3.12.08 curve_name: hydrogenazide--tetraiodomethane curve_x: 1.50 shortname: 3.12.08_1.50_hydrogenazide--tetraiodomethane geometry: NCIA_D442x10:3.12.08_150 reference_value: -1.264 group: Halogens tags: "N-I,N2-I,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.08 hydrogenazide--tetraiodomethane 2.00 curve: 3.12.08 curve_name: hydrogenazide--tetraiodomethane curve_x: 2.00 shortname: 3.12.08_2.00_hydrogenazide--tetraiodomethane geometry: NCIA_D442x10:3.12.08_200 reference_value: -0.360 group: Halogens tags: "N-I,N2-I,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.09 methylamine--triiodomethane 0.80 curve: 3.12.09 curve_name: methylamine--triiodomethane curve_x: 0.80 shortname: 3.12.09_0.80_methylamine--triiodomethane geometry: NCIA_D442x10:3.12.09_080 reference_value: 2.118 group: Halogens tags: "N-I,N1-I,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.09 methylamine--triiodomethane 0.85 curve: 3.12.09 curve_name: methylamine--triiodomethane curve_x: 0.85 shortname: 3.12.09_0.85_methylamine--triiodomethane geometry: NCIA_D442x10:3.12.09_085 reference_value: -0.645 group: Halogens tags: "N-I,N1-I,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.09 methylamine--triiodomethane 0.90 curve: 3.12.09 curve_name: methylamine--triiodomethane curve_x: 0.90 shortname: 3.12.09_0.90_methylamine--triiodomethane geometry: NCIA_D442x10:3.12.09_090 reference_value: -2.156 group: Halogens tags: "N-I,N1-I,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.09 methylamine--triiodomethane 0.95 curve: 3.12.09 curve_name: methylamine--triiodomethane curve_x: 0.95 shortname: 3.12.09_0.95_methylamine--triiodomethane geometry: NCIA_D442x10:3.12.09_095 reference_value: -2.868 group: Halogens tags: "N-I,N1-I,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.09 methylamine--triiodomethane 1.00 curve: 3.12.09 curve_name: methylamine--triiodomethane curve_x: 1.00 shortname: 3.12.09_1.00_methylamine--triiodomethane geometry: NCIA_D442x10:3.12.09_100 reference_value: -3.090 group: Halogens tags: "N-I,N1-I,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.09 methylamine--triiodomethane 1.05 curve: 3.12.09 curve_name: methylamine--triiodomethane curve_x: 1.05 shortname: 3.12.09_1.05_methylamine--triiodomethane geometry: NCIA_D442x10:3.12.09_105 reference_value: -3.027 group: Halogens tags: "N-I,N1-I,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.09 methylamine--triiodomethane 1.10 curve: 3.12.09 curve_name: methylamine--triiodomethane curve_x: 1.10 shortname: 3.12.09_1.10_methylamine--triiodomethane geometry: NCIA_D442x10:3.12.09_110 reference_value: -2.812 group: Halogens tags: "N-I,N1-I,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.09 methylamine--triiodomethane 1.25 curve: 3.12.09 curve_name: methylamine--triiodomethane curve_x: 1.25 shortname: 3.12.09_1.25_methylamine--triiodomethane geometry: NCIA_D442x10:3.12.09_125 reference_value: -1.931 group: Halogens tags: "N-I,N1-I,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.09 methylamine--triiodomethane 1.50 curve: 3.12.09 curve_name: methylamine--triiodomethane curve_x: 1.50 shortname: 3.12.09_1.50_methylamine--triiodomethane geometry: NCIA_D442x10:3.12.09_150 reference_value: -0.885 group: Halogens tags: "N-I,N1-I,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.09 methylamine--triiodomethane 2.00 curve: 3.12.09 curve_name: methylamine--triiodomethane curve_x: 2.00 shortname: 3.12.09_2.00_methylamine--triiodomethane geometry: NCIA_D442x10:3.12.09_200 reference_value: -0.223 group: Halogens tags: "N-I,N1-I,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.14 nitrogen--iodomethane 0.80 curve: 3.12.14 curve_name: nitrogen--iodomethane curve_x: 0.80 shortname: 3.12.14_0.80_nitrogen--iodomethane geometry: NCIA_D442x10:3.12.14_080 reference_value: 0.774 group: Halogens tags: "N-I,N3-I,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.14 nitrogen--iodomethane 0.85 curve: 3.12.14 curve_name: nitrogen--iodomethane curve_x: 0.85 shortname: 3.12.14_0.85_nitrogen--iodomethane geometry: NCIA_D442x10:3.12.14_085 reference_value: -0.179 group: Halogens tags: "N-I,N3-I,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.14 nitrogen--iodomethane 0.90 curve: 3.12.14 curve_name: nitrogen--iodomethane curve_x: 0.90 shortname: 3.12.14_0.90_nitrogen--iodomethane geometry: NCIA_D442x10:3.12.14_090 reference_value: -0.706 group: Halogens tags: "N-I,N3-I,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.14 nitrogen--iodomethane 0.95 curve: 3.12.14 curve_name: nitrogen--iodomethane curve_x: 0.95 shortname: 3.12.14_0.95_nitrogen--iodomethane geometry: NCIA_D442x10:3.12.14_095 reference_value: -0.962 group: Halogens tags: "N-I,N3-I,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.14 nitrogen--iodomethane 1.00 curve: 3.12.14 curve_name: nitrogen--iodomethane curve_x: 1.00 shortname: 3.12.14_1.00_nitrogen--iodomethane geometry: NCIA_D442x10:3.12.14_100 reference_value: -1.049 group: Halogens tags: "N-I,N3-I,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.14 nitrogen--iodomethane 1.05 curve: 3.12.14 curve_name: nitrogen--iodomethane curve_x: 1.05 shortname: 3.12.14_1.05_nitrogen--iodomethane geometry: NCIA_D442x10:3.12.14_105 reference_value: -1.039 group: Halogens tags: "N-I,N3-I,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.14 nitrogen--iodomethane 1.10 curve: 3.12.14 curve_name: nitrogen--iodomethane curve_x: 1.10 shortname: 3.12.14_1.10_nitrogen--iodomethane geometry: NCIA_D442x10:3.12.14_110 reference_value: -0.975 group: Halogens tags: "N-I,N3-I,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.14 nitrogen--iodomethane 1.25 curve: 3.12.14 curve_name: nitrogen--iodomethane curve_x: 1.25 shortname: 3.12.14_1.25_nitrogen--iodomethane geometry: NCIA_D442x10:3.12.14_125 reference_value: -0.693 group: Halogens tags: "N-I,N3-I,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.14 nitrogen--iodomethane 1.50 curve: 3.12.14 curve_name: nitrogen--iodomethane curve_x: 1.50 shortname: 3.12.14_1.50_nitrogen--iodomethane geometry: NCIA_D442x10:3.12.14_150 reference_value: -0.339 group: Halogens tags: "N-I,N3-I,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.14 nitrogen--iodomethane 2.00 curve: 3.12.14 curve_name: nitrogen--iodomethane curve_x: 2.00 shortname: 3.12.14_2.00_nitrogen--iodomethane geometry: NCIA_D442x10:3.12.14_200 reference_value: -0.093 group: Halogens tags: "N-I,N3-I,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.02 diacetonediperoxide--tetrafluoroethylene 0.80 curve: 3.13.02 curve_name: diacetonediperoxide--tetrafluoroethylene curve_x: 0.80 shortname: 3.13.02_0.80_diacetonediperoxide--tetrafluoroethylene geometry: NCIA_D442x10:3.13.02_080 reference_value: -0.084 group: Halogens tags: "O-F,O1-F,scaling=0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.02 diacetonediperoxide--tetrafluoroethylene 0.85 curve: 3.13.02 curve_name: diacetonediperoxide--tetrafluoroethylene curve_x: 0.85 shortname: 3.13.02_0.85_diacetonediperoxide--tetrafluoroethylene geometry: NCIA_D442x10:3.13.02_085 reference_value: -2.751 group: Halogens tags: "O-F,O1-F,scaling=0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.02 diacetonediperoxide--tetrafluoroethylene 0.90 curve: 3.13.02 curve_name: diacetonediperoxide--tetrafluoroethylene curve_x: 0.90 shortname: 3.13.02_0.90_diacetonediperoxide--tetrafluoroethylene geometry: NCIA_D442x10:3.13.02_090 reference_value: -4.037 group: Halogens tags: "O-F,O1-F,scaling=0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.02 diacetonediperoxide--tetrafluoroethylene 0.95 curve: 3.13.02 curve_name: diacetonediperoxide--tetrafluoroethylene curve_x: 0.95 shortname: 3.13.02_0.95_diacetonediperoxide--tetrafluoroethylene geometry: NCIA_D442x10:3.13.02_095 reference_value: -4.497 group: Halogens tags: "O-F,O1-F,scaling=0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.02 diacetonediperoxide--tetrafluoroethylene 1.00 curve: 3.13.02 curve_name: diacetonediperoxide--tetrafluoroethylene curve_x: 1.00 shortname: 3.13.02_1.00_diacetonediperoxide--tetrafluoroethylene geometry: NCIA_D442x10:3.13.02_100 reference_value: -4.482 group: Halogens tags: "O-F,O1-F,scaling=1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.02 diacetonediperoxide--tetrafluoroethylene 1.05 curve: 3.13.02 curve_name: diacetonediperoxide--tetrafluoroethylene curve_x: 1.05 shortname: 3.13.02_1.05_diacetonediperoxide--tetrafluoroethylene geometry: NCIA_D442x10:3.13.02_105 reference_value: -4.216 group: Halogens tags: "O-F,O1-F,scaling=1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.02 diacetonediperoxide--tetrafluoroethylene 1.10 curve: 3.13.02 curve_name: diacetonediperoxide--tetrafluoroethylene curve_x: 1.10 shortname: 3.13.02_1.10_diacetonediperoxide--tetrafluoroethylene geometry: NCIA_D442x10:3.13.02_110 reference_value: -3.833 group: Halogens tags: "O-F,O1-F,scaling=1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.02 diacetonediperoxide--tetrafluoroethylene 1.25 curve: 3.13.02 curve_name: diacetonediperoxide--tetrafluoroethylene curve_x: 1.25 shortname: 3.13.02_1.25_diacetonediperoxide--tetrafluoroethylene geometry: NCIA_D442x10:3.13.02_125 reference_value: -2.616 group: Halogens tags: "O-F,O1-F,scaling=1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.02 diacetonediperoxide--tetrafluoroethylene 1.50 curve: 3.13.02 curve_name: diacetonediperoxide--tetrafluoroethylene curve_x: 1.50 shortname: 3.13.02_1.50_diacetonediperoxide--tetrafluoroethylene geometry: NCIA_D442x10:3.13.02_150 reference_value: -1.285 group: Halogens tags: "O-F,O1-F,scaling=1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.02 diacetonediperoxide--tetrafluoroethylene 2.00 curve: 3.13.02 curve_name: diacetonediperoxide--tetrafluoroethylene curve_x: 2.00 shortname: 3.13.02_2.00_diacetonediperoxide--tetrafluoroethylene geometry: NCIA_D442x10:3.13.02_200 reference_value: -0.369 group: Halogens tags: "O-F,O1-F,scaling=2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.03 formaldehyde--trifluoromethane 0.80 curve: 3.13.03 curve_name: formaldehyde--trifluoromethane curve_x: 0.80 shortname: 3.13.03_0.80_formaldehyde--trifluoromethane geometry: NCIA_D442x10:3.13.03_080 reference_value: 0.395 group: Halogens tags: "O-F,O2-F,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.03 formaldehyde--trifluoromethane 0.85 curve: 3.13.03 curve_name: formaldehyde--trifluoromethane curve_x: 0.85 shortname: 3.13.03_0.85_formaldehyde--trifluoromethane geometry: NCIA_D442x10:3.13.03_085 reference_value: -0.624 group: Halogens tags: "O-F,O2-F,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.03 formaldehyde--trifluoromethane 0.90 curve: 3.13.03 curve_name: formaldehyde--trifluoromethane curve_x: 0.90 shortname: 3.13.03_0.90_formaldehyde--trifluoromethane geometry: NCIA_D442x10:3.13.03_090 reference_value: -1.105 group: Halogens tags: "O-F,O2-F,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.03 formaldehyde--trifluoromethane 0.95 curve: 3.13.03 curve_name: formaldehyde--trifluoromethane curve_x: 0.95 shortname: 3.13.03_0.95_formaldehyde--trifluoromethane geometry: NCIA_D442x10:3.13.03_095 reference_value: -1.281 group: Halogens tags: "O-F,O2-F,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.03 formaldehyde--trifluoromethane 1.00 curve: 3.13.03 curve_name: formaldehyde--trifluoromethane curve_x: 1.00 shortname: 3.13.03_1.00_formaldehyde--trifluoromethane geometry: NCIA_D442x10:3.13.03_100 reference_value: -1.293 group: Halogens tags: "O-F,O2-F,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.03 formaldehyde--trifluoromethane 1.05 curve: 3.13.03 curve_name: formaldehyde--trifluoromethane curve_x: 1.05 shortname: 3.13.03_1.05_formaldehyde--trifluoromethane geometry: NCIA_D442x10:3.13.03_105 reference_value: -1.225 group: Halogens tags: "O-F,O2-F,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.03 formaldehyde--trifluoromethane 1.10 curve: 3.13.03 curve_name: formaldehyde--trifluoromethane curve_x: 1.10 shortname: 3.13.03_1.10_formaldehyde--trifluoromethane geometry: NCIA_D442x10:3.13.03_110 reference_value: -1.122 group: Halogens tags: "O-F,O2-F,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.03 formaldehyde--trifluoromethane 1.25 curve: 3.13.03 curve_name: formaldehyde--trifluoromethane curve_x: 1.25 shortname: 3.13.03_1.25_formaldehyde--trifluoromethane geometry: NCIA_D442x10:3.13.03_125 reference_value: -0.801 group: Halogens tags: "O-F,O2-F,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.03 formaldehyde--trifluoromethane 1.50 curve: 3.13.03 curve_name: formaldehyde--trifluoromethane curve_x: 1.50 shortname: 3.13.03_1.50_formaldehyde--trifluoromethane geometry: NCIA_D442x10:3.13.03_150 reference_value: -0.465 group: Halogens tags: "O-F,O2-F,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.03 formaldehyde--trifluoromethane 2.00 curve: 3.13.03 curve_name: formaldehyde--trifluoromethane curve_x: 2.00 shortname: 3.13.03_2.00_formaldehyde--trifluoromethane geometry: NCIA_D442x10:3.13.03_200 reference_value: -0.214 group: Halogens tags: "O-F,O2-F,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.01 diacetonediperoxide--tetrachloroethylene 0.80 curve: 3.14.01 curve_name: diacetonediperoxide--tetrachloroethylene curve_x: 0.80 shortname: 3.14.01_0.80_diacetonediperoxide--tetrachloroethylene geometry: NCIA_D442x10:3.14.01_080 reference_value: 3.072 group: Halogens tags: "O-Cl,O1-Cl,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.01 diacetonediperoxide--tetrachloroethylene 0.85 curve: 3.14.01 curve_name: diacetonediperoxide--tetrachloroethylene curve_x: 0.85 shortname: 3.14.01_0.85_diacetonediperoxide--tetrachloroethylene geometry: NCIA_D442x10:3.14.01_085 reference_value: -2.026 group: Halogens tags: "O-Cl,O1-Cl,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.01 diacetonediperoxide--tetrachloroethylene 0.90 curve: 3.14.01 curve_name: diacetonediperoxide--tetrachloroethylene curve_x: 0.90 shortname: 3.14.01_0.90_diacetonediperoxide--tetrachloroethylene geometry: NCIA_D442x10:3.14.01_090 reference_value: -4.517 group: Halogens tags: "O-Cl,O1-Cl,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.01 diacetonediperoxide--tetrachloroethylene 0.95 curve: 3.14.01 curve_name: diacetonediperoxide--tetrachloroethylene curve_x: 0.95 shortname: 3.14.01_0.95_diacetonediperoxide--tetrachloroethylene geometry: NCIA_D442x10:3.14.01_095 reference_value: -5.476 group: Halogens tags: "O-Cl,O1-Cl,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.01 diacetonediperoxide--tetrachloroethylene 1.00 curve: 3.14.01 curve_name: diacetonediperoxide--tetrachloroethylene curve_x: 1.00 shortname: 3.14.01_1.00_diacetonediperoxide--tetrachloroethylene geometry: NCIA_D442x10:3.14.01_100 reference_value: -5.577 group: Halogens tags: "O-Cl,O1-Cl,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.01 diacetonediperoxide--tetrachloroethylene 1.05 curve: 3.14.01 curve_name: diacetonediperoxide--tetrachloroethylene curve_x: 1.05 shortname: 3.14.01_1.05_diacetonediperoxide--tetrachloroethylene geometry: NCIA_D442x10:3.14.01_105 reference_value: -5.236 group: Halogens tags: "O-Cl,O1-Cl,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.01 diacetonediperoxide--tetrachloroethylene 1.10 curve: 3.14.01 curve_name: diacetonediperoxide--tetrachloroethylene curve_x: 1.10 shortname: 3.14.01_1.10_diacetonediperoxide--tetrachloroethylene geometry: NCIA_D442x10:3.14.01_110 reference_value: -4.698 group: Halogens tags: "O-Cl,O1-Cl,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.01 diacetonediperoxide--tetrachloroethylene 1.25 curve: 3.14.01 curve_name: diacetonediperoxide--tetrachloroethylene curve_x: 1.25 shortname: 3.14.01_1.25_diacetonediperoxide--tetrachloroethylene geometry: NCIA_D442x10:3.14.01_125 reference_value: -2.991 group: Halogens tags: "O-Cl,O1-Cl,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.01 diacetonediperoxide--tetrachloroethylene 1.50 curve: 3.14.01 curve_name: diacetonediperoxide--tetrachloroethylene curve_x: 1.50 shortname: 3.14.01_1.50_diacetonediperoxide--tetrachloroethylene geometry: NCIA_D442x10:3.14.01_150 reference_value: -1.273 group: Halogens tags: "O-Cl,O1-Cl,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.01 diacetonediperoxide--tetrachloroethylene 2.00 curve: 3.14.01 curve_name: diacetonediperoxide--tetrachloroethylene curve_x: 2.00 shortname: 3.14.01_2.00_diacetonediperoxide--tetrachloroethylene geometry: NCIA_D442x10:3.14.01_200 reference_value: -0.276 group: Halogens tags: "O-Cl,O1-Cl,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.02 carbon_dioxide--trichloromethane 0.80 curve: 3.14.02 curve_name: carbon_dioxide--trichloromethane curve_x: 0.80 shortname: 3.14.02_0.80_carbon_dioxide--trichloromethane geometry: NCIA_D442x10:3.14.02_080 reference_value: 2.365 group: Halogens tags: "O-Cl,O2-Cl,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.02 carbon_dioxide--trichloromethane 0.85 curve: 3.14.02 curve_name: carbon_dioxide--trichloromethane curve_x: 0.85 shortname: 3.14.02_0.85_carbon_dioxide--trichloromethane geometry: NCIA_D442x10:3.14.02_085 reference_value: -0.193 group: Halogens tags: "O-Cl,O2-Cl,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.02 carbon_dioxide--trichloromethane 0.90 curve: 3.14.02 curve_name: carbon_dioxide--trichloromethane curve_x: 0.90 shortname: 3.14.02_0.90_carbon_dioxide--trichloromethane geometry: NCIA_D442x10:3.14.02_090 reference_value: -1.416 group: Halogens tags: "O-Cl,O2-Cl,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.02 carbon_dioxide--trichloromethane 0.95 curve: 3.14.02 curve_name: carbon_dioxide--trichloromethane curve_x: 0.95 shortname: 3.14.02_0.95_carbon_dioxide--trichloromethane geometry: NCIA_D442x10:3.14.02_095 reference_value: -1.885 group: Halogens tags: "O-Cl,O2-Cl,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.02 carbon_dioxide--trichloromethane 1.00 curve: 3.14.02 curve_name: carbon_dioxide--trichloromethane curve_x: 1.00 shortname: 3.14.02_1.00_carbon_dioxide--trichloromethane geometry: NCIA_D442x10:3.14.02_100 reference_value: -1.950 group: Halogens tags: "O-Cl,O2-Cl,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.02 carbon_dioxide--trichloromethane 1.05 curve: 3.14.02 curve_name: carbon_dioxide--trichloromethane curve_x: 1.05 shortname: 3.14.02_1.05_carbon_dioxide--trichloromethane geometry: NCIA_D442x10:3.14.02_105 reference_value: -1.816 group: Halogens tags: "O-Cl,O2-Cl,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.02 carbon_dioxide--trichloromethane 1.10 curve: 3.14.02 curve_name: carbon_dioxide--trichloromethane curve_x: 1.10 shortname: 3.14.02_1.10_carbon_dioxide--trichloromethane geometry: NCIA_D442x10:3.14.02_110 reference_value: -1.601 group: Halogens tags: "O-Cl,O2-Cl,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.02 carbon_dioxide--trichloromethane 1.25 curve: 3.14.02 curve_name: carbon_dioxide--trichloromethane curve_x: 1.25 shortname: 3.14.02_1.25_carbon_dioxide--trichloromethane geometry: NCIA_D442x10:3.14.02_125 reference_value: -0.949 group: Halogens tags: "O-Cl,O2-Cl,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.02 carbon_dioxide--trichloromethane 1.50 curve: 3.14.02 curve_name: carbon_dioxide--trichloromethane curve_x: 1.50 shortname: 3.14.02_1.50_carbon_dioxide--trichloromethane geometry: NCIA_D442x10:3.14.02_150 reference_value: -0.362 group: Halogens tags: "O-Cl,O2-Cl,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.02 carbon_dioxide--trichloromethane 2.00 curve: 3.14.02 curve_name: carbon_dioxide--trichloromethane curve_x: 2.00 shortname: 3.14.02_2.00_carbon_dioxide--trichloromethane geometry: NCIA_D442x10:3.14.02_200 reference_value: -0.071 group: Halogens tags: "O-Cl,O2-Cl,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.01 dimethylether--bromine 0.80 curve: 3.15.01 curve_name: dimethylether--bromine curve_x: 0.80 shortname: 3.15.01_0.80_dimethylether--bromine geometry: NCIA_D442x10:3.15.01_080 reference_value: 2.808 group: Halogens tags: "O-Br,O1-Br,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.01 dimethylether--bromine 0.85 curve: 3.15.01 curve_name: dimethylether--bromine curve_x: 0.85 shortname: 3.15.01_0.85_dimethylether--bromine geometry: NCIA_D442x10:3.15.01_085 reference_value: 0.037 group: Halogens tags: "O-Br,O1-Br,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.01 dimethylether--bromine 0.90 curve: 3.15.01 curve_name: dimethylether--bromine curve_x: 0.90 shortname: 3.15.01_0.90_dimethylether--bromine geometry: NCIA_D442x10:3.15.01_090 reference_value: -1.281 group: Halogens tags: "O-Br,O1-Br,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.01 dimethylether--bromine 0.95 curve: 3.15.01 curve_name: dimethylether--bromine curve_x: 0.95 shortname: 3.15.01_0.95_dimethylether--bromine geometry: NCIA_D442x10:3.15.01_095 reference_value: -1.786 group: Halogens tags: "O-Br,O1-Br,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.01 dimethylether--bromine 1.00 curve: 3.15.01 curve_name: dimethylether--bromine curve_x: 1.00 shortname: 3.15.01_1.00_dimethylether--bromine geometry: NCIA_D442x10:3.15.01_100 reference_value: -1.861 group: Halogens tags: "O-Br,O1-Br,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.01 dimethylether--bromine 1.05 curve: 3.15.01 curve_name: dimethylether--bromine curve_x: 1.05 shortname: 3.15.01_1.05_dimethylether--bromine geometry: NCIA_D442x10:3.15.01_105 reference_value: -1.727 group: Halogens tags: "O-Br,O1-Br,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.01 dimethylether--bromine 1.10 curve: 3.15.01 curve_name: dimethylether--bromine curve_x: 1.10 shortname: 3.15.01_1.10_dimethylether--bromine geometry: NCIA_D442x10:3.15.01_110 reference_value: -1.509 group: Halogens tags: "O-Br,O1-Br,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.01 dimethylether--bromine 1.25 curve: 3.15.01 curve_name: dimethylether--bromine curve_x: 1.25 shortname: 3.15.01_1.25_dimethylether--bromine geometry: NCIA_D442x10:3.15.01_125 reference_value: -0.853 group: Halogens tags: "O-Br,O1-Br,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.01 dimethylether--bromine 1.50 curve: 3.15.01 curve_name: dimethylether--bromine curve_x: 1.50 shortname: 3.15.01_1.50_dimethylether--bromine geometry: NCIA_D442x10:3.15.01_150 reference_value: -0.282 group: Halogens tags: "O-Br,O1-Br,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.01 dimethylether--bromine 2.00 curve: 3.15.01 curve_name: dimethylether--bromine curve_x: 2.00 shortname: 3.15.01_2.00_dimethylether--bromine geometry: NCIA_D442x10:3.15.01_200 reference_value: -0.033 group: Halogens tags: "O-Br,O1-Br,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.04 carbon_dioxide--dibromomethane 0.80 curve: 3.15.04 curve_name: carbon_dioxide--dibromomethane curve_x: 0.80 shortname: 3.15.04_0.80_carbon_dioxide--dibromomethane geometry: NCIA_D442x10:3.15.04_080 reference_value: 0.022 group: Halogens tags: "O-Br,O2-Br,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.04 carbon_dioxide--dibromomethane 0.85 curve: 3.15.04 curve_name: carbon_dioxide--dibromomethane curve_x: 0.85 shortname: 3.15.04_0.85_carbon_dioxide--dibromomethane geometry: NCIA_D442x10:3.15.04_085 reference_value: -1.706 group: Halogens tags: "O-Br,O2-Br,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.04 carbon_dioxide--dibromomethane 0.90 curve: 3.15.04 curve_name: carbon_dioxide--dibromomethane curve_x: 0.90 shortname: 3.15.04_0.90_carbon_dioxide--dibromomethane geometry: NCIA_D442x10:3.15.04_090 reference_value: -2.572 group: Halogens tags: "O-Br,O2-Br,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.04 carbon_dioxide--dibromomethane 0.95 curve: 3.15.04 curve_name: carbon_dioxide--dibromomethane curve_x: 0.95 shortname: 3.15.04_0.95_carbon_dioxide--dibromomethane geometry: NCIA_D442x10:3.15.04_095 reference_value: -2.910 group: Halogens tags: "O-Br,O2-Br,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.04 carbon_dioxide--dibromomethane 1.00 curve: 3.15.04 curve_name: carbon_dioxide--dibromomethane curve_x: 1.00 shortname: 3.15.04_1.00_carbon_dioxide--dibromomethane geometry: NCIA_D442x10:3.15.04_100 reference_value: -2.936 group: Halogens tags: "O-Br,O2-Br,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.04 carbon_dioxide--dibromomethane 1.05 curve: 3.15.04 curve_name: carbon_dioxide--dibromomethane curve_x: 1.05 shortname: 3.15.04_1.05_carbon_dioxide--dibromomethane geometry: NCIA_D442x10:3.15.04_105 reference_value: -2.789 group: Halogens tags: "O-Br,O2-Br,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.04 carbon_dioxide--dibromomethane 1.10 curve: 3.15.04 curve_name: carbon_dioxide--dibromomethane curve_x: 1.10 shortname: 3.15.04_1.10_carbon_dioxide--dibromomethane geometry: NCIA_D442x10:3.15.04_110 reference_value: -2.557 group: Halogens tags: "O-Br,O2-Br,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.04 carbon_dioxide--dibromomethane 1.25 curve: 3.15.04 curve_name: carbon_dioxide--dibromomethane curve_x: 1.25 shortname: 3.15.04_1.25_carbon_dioxide--dibromomethane geometry: NCIA_D442x10:3.15.04_125 reference_value: -1.772 group: Halogens tags: "O-Br,O2-Br,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.04 carbon_dioxide--dibromomethane 1.50 curve: 3.15.04 curve_name: carbon_dioxide--dibromomethane curve_x: 1.50 shortname: 3.15.04_1.50_carbon_dioxide--dibromomethane geometry: NCIA_D442x10:3.15.04_150 reference_value: -0.869 group: Halogens tags: "O-Br,O2-Br,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.04 carbon_dioxide--dibromomethane 2.00 curve: 3.15.04 curve_name: carbon_dioxide--dibromomethane curve_x: 2.00 shortname: 3.15.04_2.00_carbon_dioxide--dibromomethane geometry: NCIA_D442x10:3.15.04_200 reference_value: -0.238 group: Halogens tags: "O-Br,O2-Br,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.03 carbon_dioxide--iodine 0.80 curve: 3.16.03 curve_name: carbon_dioxide--iodine curve_x: 0.80 shortname: 3.16.03_0.80_carbon_dioxide--iodine geometry: NCIA_D442x10:3.16.03_080 reference_value: 3.860 group: Halogens tags: "O-I,O2-I,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.03 carbon_dioxide--iodine 0.85 curve: 3.16.03 curve_name: carbon_dioxide--iodine curve_x: 0.85 shortname: 3.16.03_0.85_carbon_dioxide--iodine geometry: NCIA_D442x10:3.16.03_085 reference_value: 0.629 group: Halogens tags: "O-I,O2-I,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.03 carbon_dioxide--iodine 0.90 curve: 3.16.03 curve_name: carbon_dioxide--iodine curve_x: 0.90 shortname: 3.16.03_0.90_carbon_dioxide--iodine geometry: NCIA_D442x10:3.16.03_090 reference_value: -0.914 group: Halogens tags: "O-I,O2-I,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.03 carbon_dioxide--iodine 0.95 curve: 3.16.03 curve_name: carbon_dioxide--iodine curve_x: 0.95 shortname: 3.16.03_0.95_carbon_dioxide--iodine geometry: NCIA_D442x10:3.16.03_095 reference_value: -1.519 group: Halogens tags: "O-I,O2-I,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.03 carbon_dioxide--iodine 1.00 curve: 3.16.03 curve_name: carbon_dioxide--iodine curve_x: 1.00 shortname: 3.16.03_1.00_carbon_dioxide--iodine geometry: NCIA_D442x10:3.16.03_100 reference_value: -1.638 group: Halogens tags: "O-I,O2-I,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.03 carbon_dioxide--iodine 1.05 curve: 3.16.03 curve_name: carbon_dioxide--iodine curve_x: 1.05 shortname: 3.16.03_1.05_carbon_dioxide--iodine geometry: NCIA_D442x10:3.16.03_105 reference_value: -1.528 group: Halogens tags: "O-I,O2-I,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.03 carbon_dioxide--iodine 1.10 curve: 3.16.03 curve_name: carbon_dioxide--iodine curve_x: 1.10 shortname: 3.16.03_1.10_carbon_dioxide--iodine geometry: NCIA_D442x10:3.16.03_110 reference_value: -1.329 group: Halogens tags: "O-I,O2-I,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.03 carbon_dioxide--iodine 1.25 curve: 3.16.03 curve_name: carbon_dioxide--iodine curve_x: 1.25 shortname: 3.16.03_1.25_carbon_dioxide--iodine geometry: NCIA_D442x10:3.16.03_125 reference_value: -0.739 group: Halogens tags: "O-I,O2-I,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.03 carbon_dioxide--iodine 1.50 curve: 3.16.03 curve_name: carbon_dioxide--iodine curve_x: 1.50 shortname: 3.16.03_1.50_carbon_dioxide--iodine geometry: NCIA_D442x10:3.16.03_150 reference_value: -0.258 group: Halogens tags: "O-I,O2-I,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.03 carbon_dioxide--iodine 2.00 curve: 3.16.03 curve_name: carbon_dioxide--iodine curve_x: 2.00 shortname: 3.16.03_2.00_carbon_dioxide--iodine geometry: NCIA_D442x10:3.16.03_200 reference_value: -0.047 group: Halogens tags: "O-I,O2-I,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.05 trioxane--iodine 0.80 curve: 3.16.05 curve_name: trioxane--iodine curve_x: 0.80 shortname: 3.16.05_0.80_trioxane--iodine geometry: NCIA_D442x10:3.16.05_080 reference_value: 3.977 group: Halogens tags: "O-I,O1-I,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.05 trioxane--iodine 0.85 curve: 3.16.05 curve_name: trioxane--iodine curve_x: 0.85 shortname: 3.16.05_0.85_trioxane--iodine geometry: NCIA_D442x10:3.16.05_085 reference_value: 0.346 group: Halogens tags: "O-I,O1-I,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.05 trioxane--iodine 0.90 curve: 3.16.05 curve_name: trioxane--iodine curve_x: 0.90 shortname: 3.16.05_0.90_trioxane--iodine geometry: NCIA_D442x10:3.16.05_090 reference_value: -1.450 group: Halogens tags: "O-I,O1-I,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.05 trioxane--iodine 0.95 curve: 3.16.05 curve_name: trioxane--iodine curve_x: 0.95 shortname: 3.16.05_0.95_trioxane--iodine geometry: NCIA_D442x10:3.16.05_095 reference_value: -2.198 group: Halogens tags: "O-I,O1-I,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.05 trioxane--iodine 1.00 curve: 3.16.05 curve_name: trioxane--iodine curve_x: 1.00 shortname: 3.16.05_1.00_trioxane--iodine geometry: NCIA_D442x10:3.16.05_100 reference_value: -2.373 group: Halogens tags: "O-I,O1-I,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.05 trioxane--iodine 1.05 curve: 3.16.05 curve_name: trioxane--iodine curve_x: 1.05 shortname: 3.16.05_1.05_trioxane--iodine geometry: NCIA_D442x10:3.16.05_105 reference_value: -2.257 group: Halogens tags: "O-I,O1-I,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.05 trioxane--iodine 1.10 curve: 3.16.05 curve_name: trioxane--iodine curve_x: 1.10 shortname: 3.16.05_1.10_trioxane--iodine geometry: NCIA_D442x10:3.16.05_110 reference_value: -2.011 group: Halogens tags: "O-I,O1-I,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.05 trioxane--iodine 1.25 curve: 3.16.05 curve_name: trioxane--iodine curve_x: 1.25 shortname: 3.16.05_1.25_trioxane--iodine geometry: NCIA_D442x10:3.16.05_125 reference_value: -1.189 group: Halogens tags: "O-I,O1-I,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.05 trioxane--iodine 1.50 curve: 3.16.05 curve_name: trioxane--iodine curve_x: 1.50 shortname: 3.16.05_1.50_trioxane--iodine geometry: NCIA_D442x10:3.16.05_150 reference_value: -0.408 group: Halogens tags: "O-I,O1-I,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.05 trioxane--iodine 2.00 curve: 3.16.05 curve_name: trioxane--iodine curve_x: 2.00 shortname: 3.16.05_2.00_trioxane--iodine geometry: NCIA_D442x10:3.16.05_200 reference_value: -0.041 group: Halogens tags: "O-I,O1-I,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.03 nidopentaborane--tetrafluoromethane 0.80 curve: 3.17.03 curve_name: nidopentaborane--tetrafluoromethane curve_x: 0.80 shortname: 3.17.03_0.80_nidopentaborane--tetrafluoromethane geometry: NCIA_D442x10:3.17.03_080 reference_value: 0.810 group: Halogens tags: "B-F,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.03 nidopentaborane--tetrafluoromethane 0.85 curve: 3.17.03 curve_name: nidopentaborane--tetrafluoromethane curve_x: 0.85 shortname: 3.17.03_0.85_nidopentaborane--tetrafluoromethane geometry: NCIA_D442x10:3.17.03_085 reference_value: -0.582 group: Halogens tags: "B-F,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.03 nidopentaborane--tetrafluoromethane 0.90 curve: 3.17.03 curve_name: nidopentaborane--tetrafluoromethane curve_x: 0.90 shortname: 3.17.03_0.90_nidopentaborane--tetrafluoromethane geometry: NCIA_D442x10:3.17.03_090 reference_value: -1.240 group: Halogens tags: "B-F,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.03 nidopentaborane--tetrafluoromethane 0.95 curve: 3.17.03 curve_name: nidopentaborane--tetrafluoromethane curve_x: 0.95 shortname: 3.17.03_0.95_nidopentaborane--tetrafluoromethane geometry: NCIA_D442x10:3.17.03_095 reference_value: -1.476 group: Halogens tags: "B-F,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.03 nidopentaborane--tetrafluoromethane 1.00 curve: 3.17.03 curve_name: nidopentaborane--tetrafluoromethane curve_x: 1.00 shortname: 3.17.03_1.00_nidopentaborane--tetrafluoromethane geometry: NCIA_D442x10:3.17.03_100 reference_value: -1.483 group: Halogens tags: "B-F,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.03 nidopentaborane--tetrafluoromethane 1.05 curve: 3.17.03 curve_name: nidopentaborane--tetrafluoromethane curve_x: 1.05 shortname: 3.17.03_1.05_nidopentaborane--tetrafluoromethane geometry: NCIA_D442x10:3.17.03_105 reference_value: -1.377 group: Halogens tags: "B-F,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.03 nidopentaborane--tetrafluoromethane 1.10 curve: 3.17.03 curve_name: nidopentaborane--tetrafluoromethane curve_x: 1.10 shortname: 3.17.03_1.10_nidopentaborane--tetrafluoromethane geometry: NCIA_D442x10:3.17.03_110 reference_value: -1.223 group: Halogens tags: "B-F,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.03 nidopentaborane--tetrafluoromethane 1.25 curve: 3.17.03 curve_name: nidopentaborane--tetrafluoromethane curve_x: 1.25 shortname: 3.17.03_1.25_nidopentaborane--tetrafluoromethane geometry: NCIA_D442x10:3.17.03_125 reference_value: -0.762 group: Halogens tags: "B-F,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.03 nidopentaborane--tetrafluoromethane 1.50 curve: 3.17.03 curve_name: nidopentaborane--tetrafluoromethane curve_x: 1.50 shortname: 3.17.03_1.50_nidopentaborane--tetrafluoromethane geometry: NCIA_D442x10:3.17.03_150 reference_value: -0.322 group: Halogens tags: "B-F,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.03 nidopentaborane--tetrafluoromethane 2.00 curve: 3.17.03 curve_name: nidopentaborane--tetrafluoromethane curve_x: 2.00 shortname: 3.17.03_2.00_nidopentaborane--tetrafluoromethane geometry: NCIA_D442x10:3.17.03_200 reference_value: -0.075 group: Halogens tags: "B-F,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.06 borazine--difluoromethane 0.80 curve: 3.17.06 curve_name: borazine--difluoromethane curve_x: 0.80 shortname: 3.17.06_0.80_borazine--difluoromethane geometry: NCIA_D442x10:3.17.06_080 reference_value: 0.850 group: Halogens tags: "B-F,B0-F,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.06 borazine--difluoromethane 0.85 curve: 3.17.06 curve_name: borazine--difluoromethane curve_x: 0.85 shortname: 3.17.06_0.85_borazine--difluoromethane geometry: NCIA_D442x10:3.17.06_085 reference_value: -0.934 group: Halogens tags: "B-F,B0-F,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.06 borazine--difluoromethane 0.90 curve: 3.17.06 curve_name: borazine--difluoromethane curve_x: 0.90 shortname: 3.17.06_0.90_borazine--difluoromethane geometry: NCIA_D442x10:3.17.06_090 reference_value: -1.867 group: Halogens tags: "B-F,B0-F,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.06 borazine--difluoromethane 0.95 curve: 3.17.06 curve_name: borazine--difluoromethane curve_x: 0.95 shortname: 3.17.06_0.95_borazine--difluoromethane geometry: NCIA_D442x10:3.17.06_095 reference_value: -2.273 group: Halogens tags: "B-F,B0-F,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.06 borazine--difluoromethane 1.00 curve: 3.17.06 curve_name: borazine--difluoromethane curve_x: 1.00 shortname: 3.17.06_1.00_borazine--difluoromethane geometry: NCIA_D442x10:3.17.06_100 reference_value: -2.366 group: Halogens tags: "B-F,B0-F,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.06 borazine--difluoromethane 1.05 curve: 3.17.06 curve_name: borazine--difluoromethane curve_x: 1.05 shortname: 3.17.06_1.05_borazine--difluoromethane geometry: NCIA_D442x10:3.17.06_105 reference_value: -2.284 group: Halogens tags: "B-F,B0-F,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.06 borazine--difluoromethane 1.10 curve: 3.17.06 curve_name: borazine--difluoromethane curve_x: 1.10 shortname: 3.17.06_1.10_borazine--difluoromethane geometry: NCIA_D442x10:3.17.06_110 reference_value: -2.113 group: Halogens tags: "B-F,B0-F,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.06 borazine--difluoromethane 1.25 curve: 3.17.06 curve_name: borazine--difluoromethane curve_x: 1.25 shortname: 3.17.06_1.25_borazine--difluoromethane geometry: NCIA_D442x10:3.17.06_125 reference_value: -1.486 group: Halogens tags: "B-F,B0-F,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.06 borazine--difluoromethane 1.50 curve: 3.17.06 curve_name: borazine--difluoromethane curve_x: 1.50 shortname: 3.17.06_1.50_borazine--difluoromethane geometry: NCIA_D442x10:3.17.06_150 reference_value: -0.751 group: Halogens tags: "B-F,B0-F,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.06 borazine--difluoromethane 2.00 curve: 3.17.06 curve_name: borazine--difluoromethane curve_x: 2.00 shortname: 3.17.06_2.00_borazine--difluoromethane geometry: NCIA_D442x10:3.17.06_200 reference_value: -0.234 group: Halogens tags: "B-F,B0-F,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.02 arachnopentaborane--chlorine 0.80 curve: 3.18.02 curve_name: arachnopentaborane--chlorine curve_x: 0.80 shortname: 3.18.02_0.80_arachnopentaborane--chlorine geometry: NCIA_D442x10:3.18.02_080 reference_value: 1.708 group: Halogens tags: "B-Cl,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.02 arachnopentaborane--chlorine 0.85 curve: 3.18.02 curve_name: arachnopentaborane--chlorine curve_x: 0.85 shortname: 3.18.02_0.85_arachnopentaborane--chlorine geometry: NCIA_D442x10:3.18.02_085 reference_value: -0.667 group: Halogens tags: "B-Cl,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.02 arachnopentaborane--chlorine 0.90 curve: 3.18.02 curve_name: arachnopentaborane--chlorine curve_x: 0.90 shortname: 3.18.02_0.90_arachnopentaborane--chlorine geometry: NCIA_D442x10:3.18.02_090 reference_value: -1.897 group: Halogens tags: "B-Cl,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.02 arachnopentaborane--chlorine 0.95 curve: 3.18.02 curve_name: arachnopentaborane--chlorine curve_x: 0.95 shortname: 3.18.02_0.95_arachnopentaborane--chlorine geometry: NCIA_D442x10:3.18.02_095 reference_value: -2.426 group: Halogens tags: "B-Cl,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.02 arachnopentaborane--chlorine 1.00 curve: 3.18.02 curve_name: arachnopentaborane--chlorine curve_x: 1.00 shortname: 3.18.02_1.00_arachnopentaborane--chlorine geometry: NCIA_D442x10:3.18.02_100 reference_value: -2.548 group: Halogens tags: "B-Cl,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.02 arachnopentaborane--chlorine 1.05 curve: 3.18.02 curve_name: arachnopentaborane--chlorine curve_x: 1.05 shortname: 3.18.02_1.05_arachnopentaborane--chlorine geometry: NCIA_D442x10:3.18.02_105 reference_value: -2.444 group: Halogens tags: "B-Cl,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.02 arachnopentaborane--chlorine 1.10 curve: 3.18.02 curve_name: arachnopentaborane--chlorine curve_x: 1.10 shortname: 3.18.02_1.10_arachnopentaborane--chlorine geometry: NCIA_D442x10:3.18.02_110 reference_value: -2.232 group: Halogens tags: "B-Cl,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.02 arachnopentaborane--chlorine 1.25 curve: 3.18.02 curve_name: arachnopentaborane--chlorine curve_x: 1.25 shortname: 3.18.02_1.25_arachnopentaborane--chlorine geometry: NCIA_D442x10:3.18.02_125 reference_value: -1.473 group: Halogens tags: "B-Cl,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.02 arachnopentaborane--chlorine 1.50 curve: 3.18.02 curve_name: arachnopentaborane--chlorine curve_x: 1.50 shortname: 3.18.02_1.50_arachnopentaborane--chlorine geometry: NCIA_D442x10:3.18.02_150 reference_value: -0.655 group: Halogens tags: "B-Cl,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.02 arachnopentaborane--chlorine 2.00 curve: 3.18.02 curve_name: arachnopentaborane--chlorine curve_x: 2.00 shortname: 3.18.02_2.00_arachnopentaborane--chlorine geometry: NCIA_D442x10:3.18.02_200 reference_value: -0.161 group: Halogens tags: "B-Cl,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.07 borazine--trichloromethane 0.80 curve: 3.18.07 curve_name: borazine--trichloromethane curve_x: 0.80 shortname: 3.18.07_0.80_borazine--trichloromethane geometry: NCIA_D442x10:3.18.07_080 reference_value: 5.097 group: Halogens tags: "B-Cl,B0-Cl,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.07 borazine--trichloromethane 0.85 curve: 3.18.07 curve_name: borazine--trichloromethane curve_x: 0.85 shortname: 3.18.07_0.85_borazine--trichloromethane geometry: NCIA_D442x10:3.18.07_085 reference_value: 0.713 group: Halogens tags: "B-Cl,B0-Cl,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.07 borazine--trichloromethane 0.90 curve: 3.18.07 curve_name: borazine--trichloromethane curve_x: 0.90 shortname: 3.18.07_0.90_borazine--trichloromethane geometry: NCIA_D442x10:3.18.07_090 reference_value: -1.484 group: Halogens tags: "B-Cl,B0-Cl,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.07 borazine--trichloromethane 0.95 curve: 3.18.07 curve_name: borazine--trichloromethane curve_x: 0.95 shortname: 3.18.07_0.95_borazine--trichloromethane geometry: NCIA_D442x10:3.18.07_095 reference_value: -2.415 group: Halogens tags: "B-Cl,B0-Cl,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.07 borazine--trichloromethane 1.00 curve: 3.18.07 curve_name: borazine--trichloromethane curve_x: 1.00 shortname: 3.18.07_1.00_borazine--trichloromethane geometry: NCIA_D442x10:3.18.07_100 reference_value: -2.649 group: Halogens tags: "B-Cl,B0-Cl,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.07 borazine--trichloromethane 1.05 curve: 3.18.07 curve_name: borazine--trichloromethane curve_x: 1.05 shortname: 3.18.07_1.05_borazine--trichloromethane geometry: NCIA_D442x10:3.18.07_105 reference_value: -2.530 group: Halogens tags: "B-Cl,B0-Cl,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.07 borazine--trichloromethane 1.10 curve: 3.18.07 curve_name: borazine--trichloromethane curve_x: 1.10 shortname: 3.18.07_1.10_borazine--trichloromethane geometry: NCIA_D442x10:3.18.07_110 reference_value: -2.255 group: Halogens tags: "B-Cl,B0-Cl,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.07 borazine--trichloromethane 1.25 curve: 3.18.07 curve_name: borazine--trichloromethane curve_x: 1.25 shortname: 3.18.07_1.25_borazine--trichloromethane geometry: NCIA_D442x10:3.18.07_125 reference_value: -1.327 group: Halogens tags: "B-Cl,B0-Cl,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.07 borazine--trichloromethane 1.50 curve: 3.18.07 curve_name: borazine--trichloromethane curve_x: 1.50 shortname: 3.18.07_1.50_borazine--trichloromethane geometry: NCIA_D442x10:3.18.07_150 reference_value: -0.470 group: Halogens tags: "B-Cl,B0-Cl,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.07 borazine--trichloromethane 2.00 curve: 3.18.07 curve_name: borazine--trichloromethane curve_x: 2.00 shortname: 3.18.07_2.00_borazine--trichloromethane geometry: NCIA_D442x10:3.18.07_200 reference_value: -0.071 group: Halogens tags: "B-Cl,B0-Cl,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.03 nidopentaborane--bromine 0.80 curve: 3.19.03 curve_name: nidopentaborane--bromine curve_x: 0.80 shortname: 3.19.03_0.80_nidopentaborane--bromine geometry: NCIA_D442x10:3.19.03_080 reference_value: 2.736 group: Halogens tags: "B-Br,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.03 nidopentaborane--bromine 0.85 curve: 3.19.03 curve_name: nidopentaborane--bromine curve_x: 0.85 shortname: 3.19.03_0.85_nidopentaborane--bromine geometry: NCIA_D442x10:3.19.03_085 reference_value: -0.032 group: Halogens tags: "B-Br,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.03 nidopentaborane--bromine 0.90 curve: 3.19.03 curve_name: nidopentaborane--bromine curve_x: 0.90 shortname: 3.19.03_0.90_nidopentaborane--bromine geometry: NCIA_D442x10:3.19.03_090 reference_value: -1.399 group: Halogens tags: "B-Br,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.03 nidopentaborane--bromine 0.95 curve: 3.19.03 curve_name: nidopentaborane--bromine curve_x: 0.95 shortname: 3.19.03_0.95_nidopentaborane--bromine geometry: NCIA_D442x10:3.19.03_095 reference_value: -1.955 group: Halogens tags: "B-Br,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.03 nidopentaborane--bromine 1.00 curve: 3.19.03 curve_name: nidopentaborane--bromine curve_x: 1.00 shortname: 3.19.03_1.00_nidopentaborane--bromine geometry: NCIA_D442x10:3.19.03_100 reference_value: -2.067 group: Halogens tags: "B-Br,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.03 nidopentaborane--bromine 1.05 curve: 3.19.03 curve_name: nidopentaborane--bromine curve_x: 1.05 shortname: 3.19.03_1.05_nidopentaborane--bromine geometry: NCIA_D442x10:3.19.03_105 reference_value: -1.952 group: Halogens tags: "B-Br,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.03 nidopentaborane--bromine 1.10 curve: 3.19.03 curve_name: nidopentaborane--bromine curve_x: 1.10 shortname: 3.19.03_1.10_nidopentaborane--bromine geometry: NCIA_D442x10:3.19.03_110 reference_value: -1.740 group: Halogens tags: "B-Br,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.03 nidopentaborane--bromine 1.25 curve: 3.19.03 curve_name: nidopentaborane--bromine curve_x: 1.25 shortname: 3.19.03_1.25_nidopentaborane--bromine geometry: NCIA_D442x10:3.19.03_125 reference_value: -1.055 group: Halogens tags: "B-Br,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.03 nidopentaborane--bromine 1.50 curve: 3.19.03 curve_name: nidopentaborane--bromine curve_x: 1.50 shortname: 3.19.03_1.50_nidopentaborane--bromine geometry: NCIA_D442x10:3.19.03_150 reference_value: -0.407 group: Halogens tags: "B-Br,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.03 nidopentaborane--bromine 2.00 curve: 3.19.03 curve_name: nidopentaborane--bromine curve_x: 2.00 shortname: 3.19.03_2.00_nidopentaborane--bromine geometry: NCIA_D442x10:3.19.03_200 reference_value: -0.081 group: Halogens tags: "B-Br,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.07 borazine--tribromomethane 0.80 curve: 3.19.07 curve_name: borazine--tribromomethane curve_x: 0.80 shortname: 3.19.07_0.80_borazine--tribromomethane geometry: NCIA_D442x10:3.19.07_080 reference_value: 5.851 group: Halogens tags: "B-Br,B0-Br,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.07 borazine--tribromomethane 0.85 curve: 3.19.07 curve_name: borazine--tribromomethane curve_x: 0.85 shortname: 3.19.07_0.85_borazine--tribromomethane geometry: NCIA_D442x10:3.19.07_085 reference_value: 0.836 group: Halogens tags: "B-Br,B0-Br,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.07 borazine--tribromomethane 0.90 curve: 3.19.07 curve_name: borazine--tribromomethane curve_x: 0.90 shortname: 3.19.07_0.90_borazine--tribromomethane geometry: NCIA_D442x10:3.19.07_090 reference_value: -1.705 group: Halogens tags: "B-Br,B0-Br,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.07 borazine--tribromomethane 0.95 curve: 3.19.07 curve_name: borazine--tribromomethane curve_x: 0.95 shortname: 3.19.07_0.95_borazine--tribromomethane geometry: NCIA_D442x10:3.19.07_095 reference_value: -2.799 group: Halogens tags: "B-Br,B0-Br,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.07 borazine--tribromomethane 1.00 curve: 3.19.07 curve_name: borazine--tribromomethane curve_x: 1.00 shortname: 3.19.07_1.00_borazine--tribromomethane geometry: NCIA_D442x10:3.19.07_100 reference_value: -3.091 group: Halogens tags: "B-Br,B0-Br,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.07 borazine--tribromomethane 1.05 curve: 3.19.07 curve_name: borazine--tribromomethane curve_x: 1.05 shortname: 3.19.07_1.05_borazine--tribromomethane geometry: NCIA_D442x10:3.19.07_105 reference_value: -2.970 group: Halogens tags: "B-Br,B0-Br,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.07 borazine--tribromomethane 1.10 curve: 3.19.07 curve_name: borazine--tribromomethane curve_x: 1.10 shortname: 3.19.07_1.10_borazine--tribromomethane geometry: NCIA_D442x10:3.19.07_110 reference_value: -2.660 group: Halogens tags: "B-Br,B0-Br,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.07 borazine--tribromomethane 1.25 curve: 3.19.07 curve_name: borazine--tribromomethane curve_x: 1.25 shortname: 3.19.07_1.25_borazine--tribromomethane geometry: NCIA_D442x10:3.19.07_125 reference_value: -1.585 group: Halogens tags: "B-Br,B0-Br,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.07 borazine--tribromomethane 1.50 curve: 3.19.07 curve_name: borazine--tribromomethane curve_x: 1.50 shortname: 3.19.07_1.50_borazine--tribromomethane geometry: NCIA_D442x10:3.19.07_150 reference_value: -0.569 group: Halogens tags: "B-Br,B0-Br,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.07 borazine--tribromomethane 2.00 curve: 3.19.07 curve_name: borazine--tribromomethane curve_x: 2.00 shortname: 3.19.07_2.00_borazine--tribromomethane geometry: NCIA_D442x10:3.19.07_200 reference_value: -0.089 group: Halogens tags: "B-Br,B0-Br,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.04 borazine--triiodomethane 0.80 curve: 3.20.04 curve_name: borazine--triiodomethane curve_x: 0.80 shortname: 3.20.04_0.80_borazine--triiodomethane geometry: NCIA_D442x10:3.20.04_080 reference_value: 1.212 group: Halogens tags: "B-I,B0-I,scaling=0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.04 borazine--triiodomethane 0.85 curve: 3.20.04 curve_name: borazine--triiodomethane curve_x: 0.85 shortname: 3.20.04_0.85_borazine--triiodomethane geometry: NCIA_D442x10:3.20.04_085 reference_value: -1.005 group: Halogens tags: "B-I,B0-I,scaling=0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.04 borazine--triiodomethane 0.90 curve: 3.20.04 curve_name: borazine--triiodomethane curve_x: 0.90 shortname: 3.20.04_0.90_borazine--triiodomethane geometry: NCIA_D442x10:3.20.04_090 reference_value: -2.220 group: Halogens tags: "B-I,B0-I,scaling=0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.04 borazine--triiodomethane 0.95 curve: 3.20.04 curve_name: borazine--triiodomethane curve_x: 0.95 shortname: 3.20.04_0.95_borazine--triiodomethane geometry: NCIA_D442x10:3.20.04_095 reference_value: -2.789 group: Halogens tags: "B-I,B0-I,scaling=0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.04 borazine--triiodomethane 1.00 curve: 3.20.04 curve_name: borazine--triiodomethane curve_x: 1.00 shortname: 3.20.04_1.00_borazine--triiodomethane geometry: NCIA_D442x10:3.20.04_100 reference_value: -2.958 group: Halogens tags: "B-I,B0-I,scaling=1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.04 borazine--triiodomethane 1.05 curve: 3.20.04 curve_name: borazine--triiodomethane curve_x: 1.05 shortname: 3.20.04_1.05_borazine--triiodomethane geometry: NCIA_D442x10:3.20.04_105 reference_value: -2.889 group: Halogens tags: "B-I,B0-I,scaling=1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.04 borazine--triiodomethane 1.10 curve: 3.20.04 curve_name: borazine--triiodomethane curve_x: 1.10 shortname: 3.20.04_1.10_borazine--triiodomethane geometry: NCIA_D442x10:3.20.04_110 reference_value: -2.690 group: Halogens tags: "B-I,B0-I,scaling=1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.04 borazine--triiodomethane 1.25 curve: 3.20.04 curve_name: borazine--triiodomethane curve_x: 1.25 shortname: 3.20.04_1.25_borazine--triiodomethane geometry: NCIA_D442x10:3.20.04_125 reference_value: -1.881 group: Halogens tags: "B-I,B0-I,scaling=1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.04 borazine--triiodomethane 1.50 curve: 3.20.04 curve_name: borazine--triiodomethane curve_x: 1.50 shortname: 3.20.04_1.50_borazine--triiodomethane geometry: NCIA_D442x10:3.20.04_150 reference_value: -0.889 group: Halogens tags: "B-I,B0-I,scaling=1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.04 borazine--triiodomethane 2.00 curve: 3.20.04 curve_name: borazine--triiodomethane curve_x: 2.00 shortname: 3.20.04_2.00_borazine--triiodomethane geometry: NCIA_D442x10:3.20.04_200 reference_value: -0.222 group: Halogens tags: "B-I,B0-I,scaling=2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.05 diborane--iodine 0.80 curve: 3.20.05 curve_name: diborane--iodine curve_x: 0.80 shortname: 3.20.05_0.80_diborane--iodine geometry: NCIA_D442x10:3.20.05_080 reference_value: 2.607 group: Halogens tags: "B-I,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.05 diborane--iodine 0.85 curve: 3.20.05 curve_name: diborane--iodine curve_x: 0.85 shortname: 3.20.05_0.85_diborane--iodine geometry: NCIA_D442x10:3.20.05_085 reference_value: 0.297 group: Halogens tags: "B-I,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.05 diborane--iodine 0.90 curve: 3.20.05 curve_name: diborane--iodine curve_x: 0.90 shortname: 3.20.05_0.90_diborane--iodine geometry: NCIA_D442x10:3.20.05_090 reference_value: -0.934 group: Halogens tags: "B-I,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.05 diborane--iodine 0.95 curve: 3.20.05 curve_name: diborane--iodine curve_x: 0.95 shortname: 3.20.05_0.95_diborane--iodine geometry: NCIA_D442x10:3.20.05_095 reference_value: -1.505 group: Halogens tags: "B-I,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.05 diborane--iodine 1.00 curve: 3.20.05 curve_name: diborane--iodine curve_x: 1.00 shortname: 3.20.05_1.00_diborane--iodine geometry: NCIA_D442x10:3.20.05_100 reference_value: -1.690 group: Halogens tags: "B-I,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.05 diborane--iodine 1.05 curve: 3.20.05 curve_name: diborane--iodine curve_x: 1.05 shortname: 3.20.05_1.05_diborane--iodine geometry: NCIA_D442x10:3.20.05_105 reference_value: -1.663 group: Halogens tags: "B-I,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.05 diborane--iodine 1.10 curve: 3.20.05 curve_name: diborane--iodine curve_x: 1.10 shortname: 3.20.05_1.10_diborane--iodine geometry: NCIA_D442x10:3.20.05_110 reference_value: -1.529 group: Halogens tags: "B-I,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.05 diborane--iodine 1.25 curve: 3.20.05 curve_name: diborane--iodine curve_x: 1.25 shortname: 3.20.05_1.25_diborane--iodine geometry: NCIA_D442x10:3.20.05_125 reference_value: -0.989 group: Halogens tags: "B-I,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.05 diborane--iodine 1.50 curve: 3.20.05 curve_name: diborane--iodine curve_x: 1.50 shortname: 3.20.05_1.50_diborane--iodine geometry: NCIA_D442x10:3.20.05_150 reference_value: -0.407 group: Halogens tags: "B-I,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.05 diborane--iodine 2.00 curve: 3.20.05 curve_name: diborane--iodine curve_x: 2.00 shortname: 3.20.05_2.00_diborane--iodine geometry: NCIA_D442x10:3.20.05_200 reference_value: -0.084 group: Halogens tags: "B-I,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.01 phosphorine--tetrafluoromethane 0.80 curve: 3.21.01 curve_name: phosphorine--tetrafluoromethane curve_x: 0.80 shortname: 3.21.01_0.80_phosphorine--tetrafluoromethane geometry: NCIA_D442x10:3.21.01_080 reference_value: 2.733 group: Halogens tags: "P-F,P0-F,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.01 phosphorine--tetrafluoromethane 0.85 curve: 3.21.01 curve_name: phosphorine--tetrafluoromethane curve_x: 0.85 shortname: 3.21.01_0.85_phosphorine--tetrafluoromethane geometry: NCIA_D442x10:3.21.01_085 reference_value: 0.056 group: Halogens tags: "P-F,P0-F,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.01 phosphorine--tetrafluoromethane 0.90 curve: 3.21.01 curve_name: phosphorine--tetrafluoromethane curve_x: 0.90 shortname: 3.21.01_0.90_phosphorine--tetrafluoromethane geometry: NCIA_D442x10:3.21.01_090 reference_value: -1.197 group: Halogens tags: "P-F,P0-F,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.01 phosphorine--tetrafluoromethane 0.95 curve: 3.21.01 curve_name: phosphorine--tetrafluoromethane curve_x: 0.95 shortname: 3.21.01_0.95_phosphorine--tetrafluoromethane geometry: NCIA_D442x10:3.21.01_095 reference_value: -1.674 group: Halogens tags: "P-F,P0-F,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.01 phosphorine--tetrafluoromethane 1.00 curve: 3.21.01 curve_name: phosphorine--tetrafluoromethane curve_x: 1.00 shortname: 3.21.01_1.00_phosphorine--tetrafluoromethane geometry: NCIA_D442x10:3.21.01_100 reference_value: -1.750 group: Halogens tags: "P-F,P0-F,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.01 phosphorine--tetrafluoromethane 1.05 curve: 3.21.01 curve_name: phosphorine--tetrafluoromethane curve_x: 1.05 shortname: 3.21.01_1.05_phosphorine--tetrafluoromethane geometry: NCIA_D442x10:3.21.01_105 reference_value: -1.636 group: Halogens tags: "P-F,P0-F,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.01 phosphorine--tetrafluoromethane 1.10 curve: 3.21.01 curve_name: phosphorine--tetrafluoromethane curve_x: 1.10 shortname: 3.21.01_1.10_phosphorine--tetrafluoromethane geometry: NCIA_D442x10:3.21.01_110 reference_value: -1.446 group: Halogens tags: "P-F,P0-F,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.01 phosphorine--tetrafluoromethane 1.25 curve: 3.21.01 curve_name: phosphorine--tetrafluoromethane curve_x: 1.25 shortname: 3.21.01_1.25_phosphorine--tetrafluoromethane geometry: NCIA_D442x10:3.21.01_125 reference_value: -0.865 group: Halogens tags: "P-F,P0-F,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.01 phosphorine--tetrafluoromethane 1.50 curve: 3.21.01 curve_name: phosphorine--tetrafluoromethane curve_x: 1.50 shortname: 3.21.01_1.50_phosphorine--tetrafluoromethane geometry: NCIA_D442x10:3.21.01_150 reference_value: -0.336 group: Halogens tags: "P-F,P0-F,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.01 phosphorine--tetrafluoromethane 2.00 curve: 3.21.01 curve_name: phosphorine--tetrafluoromethane curve_x: 2.00 shortname: 3.21.01_2.00_phosphorine--tetrafluoromethane geometry: NCIA_D442x10:3.21.01_200 reference_value: -0.067 group: Halogens tags: "P-F,P0-F,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.06 phosphorus4--trifluoromethane 0.80 curve: 3.21.06 curve_name: phosphorus4--trifluoromethane curve_x: 0.80 shortname: 3.21.06_0.80_phosphorus4--trifluoromethane geometry: NCIA_D442x10:3.21.06_080 reference_value: 4.059 group: Halogens tags: "P-F,P1-F,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.06 phosphorus4--trifluoromethane 0.85 curve: 3.21.06 curve_name: phosphorus4--trifluoromethane curve_x: 0.85 shortname: 3.21.06_0.85_phosphorus4--trifluoromethane geometry: NCIA_D442x10:3.21.06_085 reference_value: 0.799 group: Halogens tags: "P-F,P1-F,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.06 phosphorus4--trifluoromethane 0.90 curve: 3.21.06 curve_name: phosphorus4--trifluoromethane curve_x: 0.90 shortname: 3.21.06_0.90_phosphorus4--trifluoromethane geometry: NCIA_D442x10:3.21.06_090 reference_value: -0.740 group: Halogens tags: "P-F,P1-F,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.06 phosphorus4--trifluoromethane 0.95 curve: 3.21.06 curve_name: phosphorus4--trifluoromethane curve_x: 0.95 shortname: 3.21.06_0.95_phosphorus4--trifluoromethane geometry: NCIA_D442x10:3.21.06_095 reference_value: -1.354 group: Halogens tags: "P-F,P1-F,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.06 phosphorus4--trifluoromethane 1.00 curve: 3.21.06 curve_name: phosphorus4--trifluoromethane curve_x: 1.00 shortname: 3.21.06_1.00_phosphorus4--trifluoromethane geometry: NCIA_D442x10:3.21.06_100 reference_value: -1.498 group: Halogens tags: "P-F,P1-F,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.06 phosphorus4--trifluoromethane 1.05 curve: 3.21.06 curve_name: phosphorus4--trifluoromethane curve_x: 1.05 shortname: 3.21.06_1.05_phosphorus4--trifluoromethane geometry: NCIA_D442x10:3.21.06_105 reference_value: -1.421 group: Halogens tags: "P-F,P1-F,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.06 phosphorus4--trifluoromethane 1.10 curve: 3.21.06 curve_name: phosphorus4--trifluoromethane curve_x: 1.10 shortname: 3.21.06_1.10_phosphorus4--trifluoromethane geometry: NCIA_D442x10:3.21.06_110 reference_value: -1.255 group: Halogens tags: "P-F,P1-F,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.06 phosphorus4--trifluoromethane 1.25 curve: 3.21.06 curve_name: phosphorus4--trifluoromethane curve_x: 1.25 shortname: 3.21.06_1.25_phosphorus4--trifluoromethane geometry: NCIA_D442x10:3.21.06_125 reference_value: -0.733 group: Halogens tags: "P-F,P1-F,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.06 phosphorus4--trifluoromethane 1.50 curve: 3.21.06 curve_name: phosphorus4--trifluoromethane curve_x: 1.50 shortname: 3.21.06_1.50_phosphorus4--trifluoromethane geometry: NCIA_D442x10:3.21.06_150 reference_value: -0.276 group: Halogens tags: "P-F,P1-F,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.06 phosphorus4--trifluoromethane 2.00 curve: 3.21.06 curve_name: phosphorus4--trifluoromethane curve_x: 2.00 shortname: 3.21.06_2.00_phosphorus4--trifluoromethane geometry: NCIA_D442x10:3.21.06_200 reference_value: -0.054 group: Halogens tags: "P-F,P1-F,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.10 diphosphene--trifluoromethane 0.80 curve: 3.21.10 curve_name: diphosphene--trifluoromethane curve_x: 0.80 shortname: 3.21.10_0.80_diphosphene--trifluoromethane geometry: NCIA_D442x10:3.21.10_080 reference_value: 0.799 group: Halogens tags: "P-F,P2-F,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.10 diphosphene--trifluoromethane 0.85 curve: 3.21.10 curve_name: diphosphene--trifluoromethane curve_x: 0.85 shortname: 3.21.10_0.85_diphosphene--trifluoromethane geometry: NCIA_D442x10:3.21.10_085 reference_value: -0.228 group: Halogens tags: "P-F,P2-F,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.10 diphosphene--trifluoromethane 0.90 curve: 3.21.10 curve_name: diphosphene--trifluoromethane curve_x: 0.90 shortname: 3.21.10_0.90_diphosphene--trifluoromethane geometry: NCIA_D442x10:3.21.10_090 reference_value: -0.755 group: Halogens tags: "P-F,P2-F,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.10 diphosphene--trifluoromethane 0.95 curve: 3.21.10 curve_name: diphosphene--trifluoromethane curve_x: 0.95 shortname: 3.21.10_0.95_diphosphene--trifluoromethane geometry: NCIA_D442x10:3.21.10_095 reference_value: -0.982 group: Halogens tags: "P-F,P2-F,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.10 diphosphene--trifluoromethane 1.00 curve: 3.21.10 curve_name: diphosphene--trifluoromethane curve_x: 1.00 shortname: 3.21.10_1.00_diphosphene--trifluoromethane geometry: NCIA_D442x10:3.21.10_100 reference_value: -1.035 group: Halogens tags: "P-F,P2-F,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.10 diphosphene--trifluoromethane 1.05 curve: 3.21.10 curve_name: diphosphene--trifluoromethane curve_x: 1.05 shortname: 3.21.10_1.05_diphosphene--trifluoromethane geometry: NCIA_D442x10:3.21.10_105 reference_value: -0.993 group: Halogens tags: "P-F,P2-F,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.10 diphosphene--trifluoromethane 1.10 curve: 3.21.10 curve_name: diphosphene--trifluoromethane curve_x: 1.10 shortname: 3.21.10_1.10_diphosphene--trifluoromethane geometry: NCIA_D442x10:3.21.10_110 reference_value: -0.907 group: Halogens tags: "P-F,P2-F,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.10 diphosphene--trifluoromethane 1.25 curve: 3.21.10 curve_name: diphosphene--trifluoromethane curve_x: 1.25 shortname: 3.21.10_1.25_diphosphene--trifluoromethane geometry: NCIA_D442x10:3.21.10_125 reference_value: -0.597 group: Halogens tags: "P-F,P2-F,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.10 diphosphene--trifluoromethane 1.50 curve: 3.21.10 curve_name: diphosphene--trifluoromethane curve_x: 1.50 shortname: 3.21.10_1.50_diphosphene--trifluoromethane geometry: NCIA_D442x10:3.21.10_150 reference_value: -0.261 group: Halogens tags: "P-F,P2-F,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.10 diphosphene--trifluoromethane 2.00 curve: 3.21.10 curve_name: diphosphene--trifluoromethane curve_x: 2.00 shortname: 3.21.10_2.00_diphosphene--trifluoromethane geometry: NCIA_D442x10:3.21.10_200 reference_value: -0.059 group: Halogens tags: "P-F,P2-F,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.02 phosphorine--trichloromethane 0.80 curve: 3.22.02 curve_name: phosphorine--trichloromethane curve_x: 0.80 shortname: 3.22.02_0.80_phosphorine--trichloromethane geometry: NCIA_D442x10:3.22.02_080 reference_value: 4.531 group: Halogens tags: "P-Cl,P0-Cl,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.02 phosphorine--trichloromethane 0.85 curve: 3.22.02 curve_name: phosphorine--trichloromethane curve_x: 0.85 shortname: 3.22.02_0.85_phosphorine--trichloromethane geometry: NCIA_D442x10:3.22.02_085 reference_value: 0.205 group: Halogens tags: "P-Cl,P0-Cl,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.02 phosphorine--trichloromethane 0.90 curve: 3.22.02 curve_name: phosphorine--trichloromethane curve_x: 0.90 shortname: 3.22.02_0.90_phosphorine--trichloromethane geometry: NCIA_D442x10:3.22.02_090 reference_value: -1.957 group: Halogens tags: "P-Cl,P0-Cl,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.02 phosphorine--trichloromethane 0.95 curve: 3.22.02 curve_name: phosphorine--trichloromethane curve_x: 0.95 shortname: 3.22.02_0.95_phosphorine--trichloromethane geometry: NCIA_D442x10:3.22.02_095 reference_value: -2.869 group: Halogens tags: "P-Cl,P0-Cl,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.02 phosphorine--trichloromethane 1.00 curve: 3.22.02 curve_name: phosphorine--trichloromethane curve_x: 1.00 shortname: 3.22.02_1.00_phosphorine--trichloromethane geometry: NCIA_D442x10:3.22.02_100 reference_value: -3.094 group: Halogens tags: "P-Cl,P0-Cl,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.02 phosphorine--trichloromethane 1.05 curve: 3.22.02 curve_name: phosphorine--trichloromethane curve_x: 1.05 shortname: 3.22.02_1.05_phosphorine--trichloromethane geometry: NCIA_D442x10:3.22.02_105 reference_value: -2.962 group: Halogens tags: "P-Cl,P0-Cl,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.02 phosphorine--trichloromethane 1.10 curve: 3.22.02 curve_name: phosphorine--trichloromethane curve_x: 1.10 shortname: 3.22.02_1.10_phosphorine--trichloromethane geometry: NCIA_D442x10:3.22.02_110 reference_value: -2.669 group: Halogens tags: "P-Cl,P0-Cl,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.02 phosphorine--trichloromethane 1.25 curve: 3.22.02 curve_name: phosphorine--trichloromethane curve_x: 1.25 shortname: 3.22.02_1.25_phosphorine--trichloromethane geometry: NCIA_D442x10:3.22.02_125 reference_value: -1.656 group: Halogens tags: "P-Cl,P0-Cl,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.02 phosphorine--trichloromethane 1.50 curve: 3.22.02 curve_name: phosphorine--trichloromethane curve_x: 1.50 shortname: 3.22.02_1.50_phosphorine--trichloromethane geometry: NCIA_D442x10:3.22.02_150 reference_value: -0.641 group: Halogens tags: "P-Cl,P0-Cl,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.02 phosphorine--trichloromethane 2.00 curve: 3.22.02 curve_name: phosphorine--trichloromethane curve_x: 2.00 shortname: 3.22.02_2.00_phosphorine--trichloromethane geometry: NCIA_D442x10:3.22.02_200 reference_value: -0.110 group: Halogens tags: "P-Cl,P0-Cl,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.06 phosphine--tetrachloroethylene 0.80 curve: 3.22.06 curve_name: phosphine--tetrachloroethylene curve_x: 0.80 shortname: 3.22.06_0.80_phosphine--tetrachloroethylene geometry: NCIA_D442x10:3.22.06_080 reference_value: 3.097 group: Halogens tags: "P-Cl,P1-Cl,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.06 phosphine--tetrachloroethylene 0.85 curve: 3.22.06 curve_name: phosphine--tetrachloroethylene curve_x: 0.85 shortname: 3.22.06_0.85_phosphine--tetrachloroethylene geometry: NCIA_D442x10:3.22.06_085 reference_value: -0.103 group: Halogens tags: "P-Cl,P1-Cl,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.06 phosphine--tetrachloroethylene 0.90 curve: 3.22.06 curve_name: phosphine--tetrachloroethylene curve_x: 0.90 shortname: 3.22.06_0.90_phosphine--tetrachloroethylene geometry: NCIA_D442x10:3.22.06_090 reference_value: -1.730 group: Halogens tags: "P-Cl,P1-Cl,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.06 phosphine--tetrachloroethylene 0.95 curve: 3.22.06 curve_name: phosphine--tetrachloroethylene curve_x: 0.95 shortname: 3.22.06_0.95_phosphine--tetrachloroethylene geometry: NCIA_D442x10:3.22.06_095 reference_value: -2.415 group: Halogens tags: "P-Cl,P1-Cl,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.06 phosphine--tetrachloroethylene 1.00 curve: 3.22.06 curve_name: phosphine--tetrachloroethylene curve_x: 1.00 shortname: 3.22.06_1.00_phosphine--tetrachloroethylene geometry: NCIA_D442x10:3.22.06_100 reference_value: -2.569 group: Halogens tags: "P-Cl,P1-Cl,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.06 phosphine--tetrachloroethylene 1.05 curve: 3.22.06 curve_name: phosphine--tetrachloroethylene curve_x: 1.05 shortname: 3.22.06_1.05_phosphine--tetrachloroethylene geometry: NCIA_D442x10:3.22.06_105 reference_value: -2.444 group: Halogens tags: "P-Cl,P1-Cl,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.06 phosphine--tetrachloroethylene 1.10 curve: 3.22.06 curve_name: phosphine--tetrachloroethylene curve_x: 1.10 shortname: 3.22.06_1.10_phosphine--tetrachloroethylene geometry: NCIA_D442x10:3.22.06_110 reference_value: -2.192 group: Halogens tags: "P-Cl,P1-Cl,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.06 phosphine--tetrachloroethylene 1.25 curve: 3.22.06 curve_name: phosphine--tetrachloroethylene curve_x: 1.25 shortname: 3.22.06_1.25_phosphine--tetrachloroethylene geometry: NCIA_D442x10:3.22.06_125 reference_value: -1.351 group: Halogens tags: "P-Cl,P1-Cl,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.06 phosphine--tetrachloroethylene 1.50 curve: 3.22.06 curve_name: phosphine--tetrachloroethylene curve_x: 1.50 shortname: 3.22.06_1.50_phosphine--tetrachloroethylene geometry: NCIA_D442x10:3.22.06_150 reference_value: -0.535 group: Halogens tags: "P-Cl,P1-Cl,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.06 phosphine--tetrachloroethylene 2.00 curve: 3.22.06 curve_name: phosphine--tetrachloroethylene curve_x: 2.00 shortname: 3.22.06_2.00_phosphine--tetrachloroethylene geometry: NCIA_D442x10:3.22.06_200 reference_value: -0.107 group: Halogens tags: "P-Cl,P1-Cl,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.10 diphosphene--tetrachloromethane 0.80 curve: 3.22.10 curve_name: diphosphene--tetrachloromethane curve_x: 0.80 shortname: 3.22.10_0.80_diphosphene--tetrachloromethane geometry: NCIA_D442x10:3.22.10_080 reference_value: 2.894 group: Halogens tags: "P-Cl,P2-Cl,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.10 diphosphene--tetrachloromethane 0.85 curve: 3.22.10 curve_name: diphosphene--tetrachloromethane curve_x: 0.85 shortname: 3.22.10_0.85_diphosphene--tetrachloromethane geometry: NCIA_D442x10:3.22.10_085 reference_value: 0.234 group: Halogens tags: "P-Cl,P2-Cl,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.10 diphosphene--tetrachloromethane 0.90 curve: 3.22.10 curve_name: diphosphene--tetrachloromethane curve_x: 0.90 shortname: 3.22.10_0.90_diphosphene--tetrachloromethane geometry: NCIA_D442x10:3.22.10_090 reference_value: -1.236 group: Halogens tags: "P-Cl,P2-Cl,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.10 diphosphene--tetrachloromethane 0.95 curve: 3.22.10 curve_name: diphosphene--tetrachloromethane curve_x: 0.95 shortname: 3.22.10_0.95_diphosphene--tetrachloromethane geometry: NCIA_D442x10:3.22.10_095 reference_value: -1.954 group: Halogens tags: "P-Cl,P2-Cl,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.10 diphosphene--tetrachloromethane 1.00 curve: 3.22.10 curve_name: diphosphene--tetrachloromethane curve_x: 1.00 shortname: 3.22.10_1.00_diphosphene--tetrachloromethane geometry: NCIA_D442x10:3.22.10_100 reference_value: -2.212 group: Halogens tags: "P-Cl,P2-Cl,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.10 diphosphene--tetrachloromethane 1.05 curve: 3.22.10 curve_name: diphosphene--tetrachloromethane curve_x: 1.05 shortname: 3.22.10_1.05_diphosphene--tetrachloromethane geometry: NCIA_D442x10:3.22.10_105 reference_value: -2.205 group: Halogens tags: "P-Cl,P2-Cl,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.10 diphosphene--tetrachloromethane 1.10 curve: 3.22.10 curve_name: diphosphene--tetrachloromethane curve_x: 1.10 shortname: 3.22.10_1.10_diphosphene--tetrachloromethane geometry: NCIA_D442x10:3.22.10_110 reference_value: -2.057 group: Halogens tags: "P-Cl,P2-Cl,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.10 diphosphene--tetrachloromethane 1.25 curve: 3.22.10 curve_name: diphosphene--tetrachloromethane curve_x: 1.25 shortname: 3.22.10_1.25_diphosphene--tetrachloromethane geometry: NCIA_D442x10:3.22.10_125 reference_value: -1.389 group: Halogens tags: "P-Cl,P2-Cl,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.10 diphosphene--tetrachloromethane 1.50 curve: 3.22.10 curve_name: diphosphene--tetrachloromethane curve_x: 1.50 shortname: 3.22.10_1.50_diphosphene--tetrachloromethane geometry: NCIA_D442x10:3.22.10_150 reference_value: -0.596 group: Halogens tags: "P-Cl,P2-Cl,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.10 diphosphene--tetrachloromethane 2.00 curve: 3.22.10 curve_name: diphosphene--tetrachloromethane curve_x: 2.00 shortname: 3.22.10_2.00_diphosphene--tetrachloromethane geometry: NCIA_D442x10:3.22.10_200 reference_value: -0.122 group: Halogens tags: "P-Cl,P2-Cl,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.03 phosphorine--tribromomethane 0.80 curve: 3.23.03 curve_name: phosphorine--tribromomethane curve_x: 0.80 shortname: 3.23.03_0.80_phosphorine--tribromomethane geometry: NCIA_D442x10:3.23.03_080 reference_value: 4.793 group: Halogens tags: "P-Br,P0-Br,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.03 phosphorine--tribromomethane 0.85 curve: 3.23.03 curve_name: phosphorine--tribromomethane curve_x: 0.85 shortname: 3.23.03_0.85_phosphorine--tribromomethane geometry: NCIA_D442x10:3.23.03_085 reference_value: 0.008 group: Halogens tags: "P-Br,P0-Br,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.03 phosphorine--tribromomethane 0.90 curve: 3.23.03 curve_name: phosphorine--tribromomethane curve_x: 0.90 shortname: 3.23.03_0.90_phosphorine--tribromomethane geometry: NCIA_D442x10:3.23.03_090 reference_value: -2.410 group: Halogens tags: "P-Br,P0-Br,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.03 phosphorine--tribromomethane 0.95 curve: 3.23.03 curve_name: phosphorine--tribromomethane curve_x: 0.95 shortname: 3.23.03_0.95_phosphorine--tribromomethane geometry: NCIA_D442x10:3.23.03_095 reference_value: -3.445 group: Halogens tags: "P-Br,P0-Br,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.03 phosphorine--tribromomethane 1.00 curve: 3.23.03 curve_name: phosphorine--tribromomethane curve_x: 1.00 shortname: 3.23.03_1.00_phosphorine--tribromomethane geometry: NCIA_D442x10:3.23.03_100 reference_value: -3.705 group: Halogens tags: "P-Br,P0-Br,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.03 phosphorine--tribromomethane 1.05 curve: 3.23.03 curve_name: phosphorine--tribromomethane curve_x: 1.05 shortname: 3.23.03_1.05_phosphorine--tribromomethane geometry: NCIA_D442x10:3.23.03_105 reference_value: -3.560 group: Halogens tags: "P-Br,P0-Br,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.03 phosphorine--tribromomethane 1.10 curve: 3.23.03 curve_name: phosphorine--tribromomethane curve_x: 1.10 shortname: 3.23.03_1.10_phosphorine--tribromomethane geometry: NCIA_D442x10:3.23.03_110 reference_value: -3.225 group: Halogens tags: "P-Br,P0-Br,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.03 phosphorine--tribromomethane 1.25 curve: 3.23.03 curve_name: phosphorine--tribromomethane curve_x: 1.25 shortname: 3.23.03_1.25_phosphorine--tribromomethane geometry: NCIA_D442x10:3.23.03_125 reference_value: -2.041 group: Halogens tags: "P-Br,P0-Br,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.03 phosphorine--tribromomethane 1.50 curve: 3.23.03 curve_name: phosphorine--tribromomethane curve_x: 1.50 shortname: 3.23.03_1.50_phosphorine--tribromomethane geometry: NCIA_D442x10:3.23.03_150 reference_value: -0.815 group: Halogens tags: "P-Br,P0-Br,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.03 phosphorine--tribromomethane 2.00 curve: 3.23.03 curve_name: phosphorine--tribromomethane curve_x: 2.00 shortname: 3.23.03_2.00_phosphorine--tribromomethane geometry: NCIA_D442x10:3.23.03_200 reference_value: -0.148 group: Halogens tags: "P-Br,P0-Br,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.06 phosphorus4--bromine 0.80 curve: 3.23.06 curve_name: phosphorus4--bromine curve_x: 0.80 shortname: 3.23.06_0.80_phosphorus4--bromine geometry: NCIA_D442x10:3.23.06_080 reference_value: 6.666 group: Halogens tags: "P-Br,P1-Br,scaling=0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.06 phosphorus4--bromine 0.85 curve: 3.23.06 curve_name: phosphorus4--bromine curve_x: 0.85 shortname: 3.23.06_0.85_phosphorus4--bromine geometry: NCIA_D442x10:3.23.06_085 reference_value: 1.223 group: Halogens tags: "P-Br,P1-Br,scaling=0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.06 phosphorus4--bromine 0.90 curve: 3.23.06 curve_name: phosphorus4--bromine curve_x: 0.90 shortname: 3.23.06_0.90_phosphorus4--bromine geometry: NCIA_D442x10:3.23.06_090 reference_value: -1.396 group: Halogens tags: "P-Br,P1-Br,scaling=0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.06 phosphorus4--bromine 0.95 curve: 3.23.06 curve_name: phosphorus4--bromine curve_x: 0.95 shortname: 3.23.06_0.95_phosphorus4--bromine geometry: NCIA_D442x10:3.23.06_095 reference_value: -2.447 group: Halogens tags: "P-Br,P1-Br,scaling=0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.06 phosphorus4--bromine 1.00 curve: 3.23.06 curve_name: phosphorus4--bromine curve_x: 1.00 shortname: 3.23.06_1.00_phosphorus4--bromine geometry: NCIA_D442x10:3.23.06_100 reference_value: -2.678 group: Halogens tags: "P-Br,P1-Br,scaling=1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.06 phosphorus4--bromine 1.05 curve: 3.23.06 curve_name: phosphorus4--bromine curve_x: 1.05 shortname: 3.23.06_1.05_phosphorus4--bromine geometry: NCIA_D442x10:3.23.06_105 reference_value: -2.518 group: Halogens tags: "P-Br,P1-Br,scaling=1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.06 phosphorus4--bromine 1.10 curve: 3.23.06 curve_name: phosphorus4--bromine curve_x: 1.10 shortname: 3.23.06_1.10_phosphorus4--bromine geometry: NCIA_D442x10:3.23.06_110 reference_value: -2.202 group: Halogens tags: "P-Br,P1-Br,scaling=1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.06 phosphorus4--bromine 1.25 curve: 3.23.06 curve_name: phosphorus4--bromine curve_x: 1.25 shortname: 3.23.06_1.25_phosphorus4--bromine geometry: NCIA_D442x10:3.23.06_125 reference_value: -1.235 group: Halogens tags: "P-Br,P1-Br,scaling=1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.06 phosphorus4--bromine 1.50 curve: 3.23.06 curve_name: phosphorus4--bromine curve_x: 1.50 shortname: 3.23.06_1.50_phosphorus4--bromine geometry: NCIA_D442x10:3.23.06_150 reference_value: -0.425 group: Halogens tags: "P-Br,P1-Br,scaling=1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.06 phosphorus4--bromine 2.00 curve: 3.23.06 curve_name: phosphorus4--bromine curve_x: 2.00 shortname: 3.23.06_2.00_phosphorus4--bromine geometry: NCIA_D442x10:3.23.06_200 reference_value: -0.072 group: Halogens tags: "P-Br,P1-Br,scaling=2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.09 diphosphene--bromine 0.80 curve: 3.23.09 curve_name: diphosphene--bromine curve_x: 0.80 shortname: 3.23.09_0.80_diphosphene--bromine geometry: NCIA_D442x10:3.23.09_080 reference_value: 6.172 group: Halogens tags: "P-Br,P2-Br,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.09 diphosphene--bromine 0.85 curve: 3.23.09 curve_name: diphosphene--bromine curve_x: 0.85 shortname: 3.23.09_0.85_diphosphene--bromine geometry: NCIA_D442x10:3.23.09_085 reference_value: 1.732 group: Halogens tags: "P-Br,P2-Br,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.09 diphosphene--bromine 0.90 curve: 3.23.09 curve_name: diphosphene--bromine curve_x: 0.90 shortname: 3.23.09_0.90_diphosphene--bromine geometry: NCIA_D442x10:3.23.09_090 reference_value: -0.513 group: Halogens tags: "P-Br,P2-Br,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.09 diphosphene--bromine 0.95 curve: 3.23.09 curve_name: diphosphene--bromine curve_x: 0.95 shortname: 3.23.09_0.95_diphosphene--bromine geometry: NCIA_D442x10:3.23.09_095 reference_value: -1.525 group: Halogens tags: "P-Br,P2-Br,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.09 diphosphene--bromine 1.00 curve: 3.23.09 curve_name: diphosphene--bromine curve_x: 1.00 shortname: 3.23.09_1.00_diphosphene--bromine geometry: NCIA_D442x10:3.23.09_100 reference_value: -1.867 group: Halogens tags: "P-Br,P2-Br,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.09 diphosphene--bromine 1.05 curve: 3.23.09 curve_name: diphosphene--bromine curve_x: 1.05 shortname: 3.23.09_1.05_diphosphene--bromine geometry: NCIA_D442x10:3.23.09_105 reference_value: -1.861 group: Halogens tags: "P-Br,P2-Br,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.09 diphosphene--bromine 1.10 curve: 3.23.09 curve_name: diphosphene--bromine curve_x: 1.10 shortname: 3.23.09_1.10_diphosphene--bromine geometry: NCIA_D442x10:3.23.09_110 reference_value: -1.694 group: Halogens tags: "P-Br,P2-Br,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.09 diphosphene--bromine 1.25 curve: 3.23.09 curve_name: diphosphene--bromine curve_x: 1.25 shortname: 3.23.09_1.25_diphosphene--bromine geometry: NCIA_D442x10:3.23.09_125 reference_value: -1.014 group: Halogens tags: "P-Br,P2-Br,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.09 diphosphene--bromine 1.50 curve: 3.23.09 curve_name: diphosphene--bromine curve_x: 1.50 shortname: 3.23.09_1.50_diphosphene--bromine geometry: NCIA_D442x10:3.23.09_150 reference_value: -0.357 group: Halogens tags: "P-Br,P2-Br,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.09 diphosphene--bromine 2.00 curve: 3.23.09 curve_name: diphosphene--bromine curve_x: 2.00 shortname: 3.23.09_2.00_diphosphene--bromine geometry: NCIA_D442x10:3.23.09_200 reference_value: -0.057 group: Halogens tags: "P-Br,P2-Br,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.04 phosphorine--tetraiodomethane 0.80 curve: 3.24.04 curve_name: phosphorine--tetraiodomethane curve_x: 0.80 shortname: 3.24.04_0.80_phosphorine--tetraiodomethane geometry: NCIA_D442x10:3.24.04_080 reference_value: 6.272 group: Halogens tags: "P-I,P0-I,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.04 phosphorine--tetraiodomethane 0.85 curve: 3.24.04 curve_name: phosphorine--tetraiodomethane curve_x: 0.85 shortname: 3.24.04_0.85_phosphorine--tetraiodomethane geometry: NCIA_D442x10:3.24.04_085 reference_value: 0.267 group: Halogens tags: "P-I,P0-I,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.04 phosphorine--tetraiodomethane 0.90 curve: 3.24.04 curve_name: phosphorine--tetraiodomethane curve_x: 0.90 shortname: 3.24.04_0.90_phosphorine--tetraiodomethane geometry: NCIA_D442x10:3.24.04_090 reference_value: -2.851 group: Halogens tags: "P-I,P0-I,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.04 phosphorine--tetraiodomethane 0.95 curve: 3.24.04 curve_name: phosphorine--tetraiodomethane curve_x: 0.95 shortname: 3.24.04_0.95_phosphorine--tetraiodomethane geometry: NCIA_D442x10:3.24.04_095 reference_value: -4.243 group: Halogens tags: "P-I,P0-I,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.04 phosphorine--tetraiodomethane 1.00 curve: 3.24.04 curve_name: phosphorine--tetraiodomethane curve_x: 1.00 shortname: 3.24.04_1.00_phosphorine--tetraiodomethane geometry: NCIA_D442x10:3.24.04_100 reference_value: -4.647 group: Halogens tags: "P-I,P0-I,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.04 phosphorine--tetraiodomethane 1.05 curve: 3.24.04 curve_name: phosphorine--tetraiodomethane curve_x: 1.05 shortname: 3.24.04_1.05_phosphorine--tetraiodomethane geometry: NCIA_D442x10:3.24.04_105 reference_value: -4.516 group: Halogens tags: "P-I,P0-I,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.04 phosphorine--tetraiodomethane 1.10 curve: 3.24.04 curve_name: phosphorine--tetraiodomethane curve_x: 1.10 shortname: 3.24.04_1.10_phosphorine--tetraiodomethane geometry: NCIA_D442x10:3.24.04_110 reference_value: -4.126 group: Halogens tags: "P-I,P0-I,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.04 phosphorine--tetraiodomethane 1.25 curve: 3.24.04 curve_name: phosphorine--tetraiodomethane curve_x: 1.25 shortname: 3.24.04_1.25_phosphorine--tetraiodomethane geometry: NCIA_D442x10:3.24.04_125 reference_value: -2.656 group: Halogens tags: "P-I,P0-I,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.04 phosphorine--tetraiodomethane 1.50 curve: 3.24.04 curve_name: phosphorine--tetraiodomethane curve_x: 1.50 shortname: 3.24.04_1.50_phosphorine--tetraiodomethane geometry: NCIA_D442x10:3.24.04_150 reference_value: -1.083 group: Halogens tags: "P-I,P0-I,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.04 phosphorine--tetraiodomethane 2.00 curve: 3.24.04 curve_name: phosphorine--tetraiodomethane curve_x: 2.00 shortname: 3.24.04_2.00_phosphorine--tetraiodomethane geometry: NCIA_D442x10:3.24.04_200 reference_value: -0.212 group: Halogens tags: "P-I,P0-I,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.05 diphosphine--diiodomethane 0.80 curve: 3.24.05 curve_name: diphosphine--diiodomethane curve_x: 0.80 shortname: 3.24.05_0.80_diphosphine--diiodomethane geometry: NCIA_D442x10:3.24.05_080 reference_value: 1.106 group: Halogens tags: "P-I,P1-I,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.05 diphosphine--diiodomethane 0.85 curve: 3.24.05 curve_name: diphosphine--diiodomethane curve_x: 0.85 shortname: 3.24.05_0.85_diphosphine--diiodomethane geometry: NCIA_D442x10:3.24.05_085 reference_value: -1.690 group: Halogens tags: "P-I,P1-I,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.05 diphosphine--diiodomethane 0.90 curve: 3.24.05 curve_name: diphosphine--diiodomethane curve_x: 0.90 shortname: 3.24.05_0.90_diphosphine--diiodomethane geometry: NCIA_D442x10:3.24.05_090 reference_value: -3.209 group: Halogens tags: "P-I,P1-I,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.05 diphosphine--diiodomethane 0.95 curve: 3.24.05 curve_name: diphosphine--diiodomethane curve_x: 0.95 shortname: 3.24.05_0.95_diphosphine--diiodomethane geometry: NCIA_D442x10:3.24.05_095 reference_value: -3.902 group: Halogens tags: "P-I,P1-I,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.05 diphosphine--diiodomethane 1.00 curve: 3.24.05 curve_name: diphosphine--diiodomethane curve_x: 1.00 shortname: 3.24.05_1.00_diphosphine--diiodomethane geometry: NCIA_D442x10:3.24.05_100 reference_value: -4.084 group: Halogens tags: "P-I,P1-I,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.05 diphosphine--diiodomethane 1.05 curve: 3.24.05 curve_name: diphosphine--diiodomethane curve_x: 1.05 shortname: 3.24.05_1.05_diphosphine--diiodomethane geometry: NCIA_D442x10:3.24.05_105 reference_value: -3.964 group: Halogens tags: "P-I,P1-I,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.05 diphosphine--diiodomethane 1.10 curve: 3.24.05 curve_name: diphosphine--diiodomethane curve_x: 1.10 shortname: 3.24.05_1.10_diphosphine--diiodomethane geometry: NCIA_D442x10:3.24.05_110 reference_value: -3.683 group: Halogens tags: "P-I,P1-I,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.05 diphosphine--diiodomethane 1.25 curve: 3.24.05 curve_name: diphosphine--diiodomethane curve_x: 1.25 shortname: 3.24.05_1.25_diphosphine--diiodomethane geometry: NCIA_D442x10:3.24.05_125 reference_value: -2.582 group: Halogens tags: "P-I,P1-I,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.05 diphosphine--diiodomethane 1.50 curve: 3.24.05 curve_name: diphosphine--diiodomethane curve_x: 1.50 shortname: 3.24.05_1.50_diphosphine--diiodomethane geometry: NCIA_D442x10:3.24.05_150 reference_value: -1.234 group: Halogens tags: "P-I,P1-I,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.05 diphosphine--diiodomethane 2.00 curve: 3.24.05 curve_name: diphosphine--diiodomethane curve_x: 2.00 shortname: 3.24.05_2.00_diphosphine--diiodomethane geometry: NCIA_D442x10:3.24.05_200 reference_value: -0.305 group: Halogens tags: "P-I,P1-I,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.10 diphosphene--iodine 0.80 curve: 3.24.10 curve_name: diphosphene--iodine curve_x: 0.80 shortname: 3.24.10_0.80_diphosphene--iodine geometry: NCIA_D442x10:3.24.10_080 reference_value: 8.560 group: Halogens tags: "P-I,P2-I,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.10 diphosphene--iodine 0.85 curve: 3.24.10 curve_name: diphosphene--iodine curve_x: 0.85 shortname: 3.24.10_0.85_diphosphene--iodine geometry: NCIA_D442x10:3.24.10_085 reference_value: 2.541 group: Halogens tags: "P-I,P2-I,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.10 diphosphene--iodine 0.90 curve: 3.24.10 curve_name: diphosphene--iodine curve_x: 0.90 shortname: 3.24.10_0.90_diphosphene--iodine geometry: NCIA_D442x10:3.24.10_090 reference_value: -0.535 group: Halogens tags: "P-I,P2-I,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.10 diphosphene--iodine 0.95 curve: 3.24.10 curve_name: diphosphene--iodine curve_x: 0.95 shortname: 3.24.10_0.95_diphosphene--iodine geometry: NCIA_D442x10:3.24.10_095 reference_value: -1.959 group: Halogens tags: "P-I,P2-I,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.10 diphosphene--iodine 1.00 curve: 3.24.10 curve_name: diphosphene--iodine curve_x: 1.00 shortname: 3.24.10_1.00_diphosphene--iodine geometry: NCIA_D442x10:3.24.10_100 reference_value: -2.475 group: Halogens tags: "P-I,P2-I,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.10 diphosphene--iodine 1.05 curve: 3.24.10 curve_name: diphosphene--iodine curve_x: 1.05 shortname: 3.24.10_1.05_diphosphene--iodine geometry: NCIA_D442x10:3.24.10_105 reference_value: -2.512 group: Halogens tags: "P-I,P2-I,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.10 diphosphene--iodine 1.10 curve: 3.24.10 curve_name: diphosphene--iodine curve_x: 1.10 shortname: 3.24.10_1.10_diphosphene--iodine geometry: NCIA_D442x10:3.24.10_110 reference_value: -2.318 group: Halogens tags: "P-I,P2-I,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.10 diphosphene--iodine 1.25 curve: 3.24.10 curve_name: diphosphene--iodine curve_x: 1.25 shortname: 3.24.10_1.25_diphosphene--iodine geometry: NCIA_D442x10:3.24.10_125 reference_value: -1.430 group: Halogens tags: "P-I,P2-I,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.10 diphosphene--iodine 1.50 curve: 3.24.10 curve_name: diphosphene--iodine curve_x: 1.50 shortname: 3.24.10_1.50_diphosphene--iodine geometry: NCIA_D442x10:3.24.10_150 reference_value: -0.514 group: Halogens tags: "P-I,P2-I,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.10 diphosphene--iodine 2.00 curve: 3.24.10 curve_name: diphosphene--iodine curve_x: 2.00 shortname: 3.24.10_2.00_diphosphene--iodine geometry: NCIA_D442x10:3.24.10_200 reference_value: -0.083 group: Halogens tags: "P-I,P2-I,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.01 thiophene--difluoromethane 0.80 curve: 3.25.01 curve_name: thiophene--difluoromethane curve_x: 0.80 shortname: 3.25.01_0.80_thiophene--difluoromethane geometry: NCIA_D442x10:3.25.01_080 reference_value: 0.233 group: Halogens tags: "S-F,S0-F,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.01 thiophene--difluoromethane 0.85 curve: 3.25.01 curve_name: thiophene--difluoromethane curve_x: 0.85 shortname: 3.25.01_0.85_thiophene--difluoromethane geometry: NCIA_D442x10:3.25.01_085 reference_value: -1.744 group: Halogens tags: "S-F,S0-F,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.01 thiophene--difluoromethane 0.90 curve: 3.25.01 curve_name: thiophene--difluoromethane curve_x: 0.90 shortname: 3.25.01_0.90_thiophene--difluoromethane geometry: NCIA_D442x10:3.25.01_090 reference_value: -2.767 group: Halogens tags: "S-F,S0-F,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.01 thiophene--difluoromethane 0.95 curve: 3.25.01 curve_name: thiophene--difluoromethane curve_x: 0.95 shortname: 3.25.01_0.95_thiophene--difluoromethane geometry: NCIA_D442x10:3.25.01_095 reference_value: -3.195 group: Halogens tags: "S-F,S0-F,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.01 thiophene--difluoromethane 1.00 curve: 3.25.01 curve_name: thiophene--difluoromethane curve_x: 1.00 shortname: 3.25.01_1.00_thiophene--difluoromethane geometry: NCIA_D442x10:3.25.01_100 reference_value: -3.268 group: Halogens tags: "S-F,S0-F,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.01 thiophene--difluoromethane 1.05 curve: 3.25.01 curve_name: thiophene--difluoromethane curve_x: 1.05 shortname: 3.25.01_1.05_thiophene--difluoromethane geometry: NCIA_D442x10:3.25.01_105 reference_value: -3.140 group: Halogens tags: "S-F,S0-F,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.01 thiophene--difluoromethane 1.10 curve: 3.25.01 curve_name: thiophene--difluoromethane curve_x: 1.10 shortname: 3.25.01_1.10_thiophene--difluoromethane geometry: NCIA_D442x10:3.25.01_110 reference_value: -2.909 group: Halogens tags: "S-F,S0-F,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.01 thiophene--difluoromethane 1.25 curve: 3.25.01 curve_name: thiophene--difluoromethane curve_x: 1.25 shortname: 3.25.01_1.25_thiophene--difluoromethane geometry: NCIA_D442x10:3.25.01_125 reference_value: -2.087 group: Halogens tags: "S-F,S0-F,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.01 thiophene--difluoromethane 1.50 curve: 3.25.01 curve_name: thiophene--difluoromethane curve_x: 1.50 shortname: 3.25.01_1.50_thiophene--difluoromethane geometry: NCIA_D442x10:3.25.01_150 reference_value: -1.111 group: Halogens tags: "S-F,S0-F,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.01 thiophene--difluoromethane 2.00 curve: 3.25.01 curve_name: thiophene--difluoromethane curve_x: 2.00 shortname: 3.25.01_2.00_thiophene--difluoromethane geometry: NCIA_D442x10:3.25.01_200 reference_value: -0.379 group: Halogens tags: "S-F,S0-F,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.05 dimethylsulfide--hexafluorobenzene 0.80 curve: 3.25.05 curve_name: dimethylsulfide--hexafluorobenzene curve_x: 0.80 shortname: 3.25.05_0.80_dimethylsulfide--hexafluorobenzene geometry: NCIA_D442x10:3.25.05_080 reference_value: 0.986 group: Halogens tags: "S-F,S1-F,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.05 dimethylsulfide--hexafluorobenzene 0.85 curve: 3.25.05 curve_name: dimethylsulfide--hexafluorobenzene curve_x: 0.85 shortname: 3.25.05_0.85_dimethylsulfide--hexafluorobenzene geometry: NCIA_D442x10:3.25.05_085 reference_value: -2.428 group: Halogens tags: "S-F,S1-F,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.05 dimethylsulfide--hexafluorobenzene 0.90 curve: 3.25.05 curve_name: dimethylsulfide--hexafluorobenzene curve_x: 0.90 shortname: 3.25.05_0.90_dimethylsulfide--hexafluorobenzene geometry: NCIA_D442x10:3.25.05_090 reference_value: -4.137 group: Halogens tags: "S-F,S1-F,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.05 dimethylsulfide--hexafluorobenzene 0.95 curve: 3.25.05 curve_name: dimethylsulfide--hexafluorobenzene curve_x: 0.95 shortname: 3.25.05_0.95_dimethylsulfide--hexafluorobenzene geometry: NCIA_D442x10:3.25.05_095 reference_value: -4.824 group: Halogens tags: "S-F,S1-F,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.05 dimethylsulfide--hexafluorobenzene 1.00 curve: 3.25.05 curve_name: dimethylsulfide--hexafluorobenzene curve_x: 1.00 shortname: 3.25.05_1.00_dimethylsulfide--hexafluorobenzene geometry: NCIA_D442x10:3.25.05_100 reference_value: -4.920 group: Halogens tags: "S-F,S1-F,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.05 dimethylsulfide--hexafluorobenzene 1.05 curve: 3.25.05 curve_name: dimethylsulfide--hexafluorobenzene curve_x: 1.05 shortname: 3.25.05_1.05_dimethylsulfide--hexafluorobenzene geometry: NCIA_D442x10:3.25.05_105 reference_value: -4.695 group: Halogens tags: "S-F,S1-F,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.05 dimethylsulfide--hexafluorobenzene 1.10 curve: 3.25.05 curve_name: dimethylsulfide--hexafluorobenzene curve_x: 1.10 shortname: 3.25.05_1.10_dimethylsulfide--hexafluorobenzene geometry: NCIA_D442x10:3.25.05_110 reference_value: -4.313 group: Halogens tags: "S-F,S1-F,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.05 dimethylsulfide--hexafluorobenzene 1.25 curve: 3.25.05 curve_name: dimethylsulfide--hexafluorobenzene curve_x: 1.25 shortname: 3.25.05_1.25_dimethylsulfide--hexafluorobenzene geometry: NCIA_D442x10:3.25.05_125 reference_value: -3.004 group: Halogens tags: "S-F,S1-F,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.05 dimethylsulfide--hexafluorobenzene 1.50 curve: 3.25.05 curve_name: dimethylsulfide--hexafluorobenzene curve_x: 1.50 shortname: 3.25.05_1.50_dimethylsulfide--hexafluorobenzene geometry: NCIA_D442x10:3.25.05_150 reference_value: -1.505 group: Halogens tags: "S-F,S1-F,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.05 dimethylsulfide--hexafluorobenzene 2.00 curve: 3.25.05 curve_name: dimethylsulfide--hexafluorobenzene curve_x: 2.00 shortname: 3.25.05_2.00_dimethylsulfide--hexafluorobenzene geometry: NCIA_D442x10:3.25.05_200 reference_value: -0.443 group: Halogens tags: "S-F,S1-F,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.08 trithiane--hexafluorobenzene 0.80 curve: 3.25.08 curve_name: trithiane--hexafluorobenzene curve_x: 0.80 shortname: 3.25.08_0.80_trithiane--hexafluorobenzene geometry: NCIA_D442x10:3.25.08_080 reference_value: 8.875 group: Halogens tags: "S-F,S2-F,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.08 trithiane--hexafluorobenzene 0.85 curve: 3.25.08 curve_name: trithiane--hexafluorobenzene curve_x: 0.85 shortname: 3.25.08_0.85_trithiane--hexafluorobenzene geometry: NCIA_D442x10:3.25.08_085 reference_value: -0.148 group: Halogens tags: "S-F,S2-F,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.08 trithiane--hexafluorobenzene 0.90 curve: 3.25.08 curve_name: trithiane--hexafluorobenzene curve_x: 0.90 shortname: 3.25.08_0.90_trithiane--hexafluorobenzene geometry: NCIA_D442x10:3.25.08_090 reference_value: -4.735 group: Halogens tags: "S-F,S2-F,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.08 trithiane--hexafluorobenzene 0.95 curve: 3.25.08 curve_name: trithiane--hexafluorobenzene curve_x: 0.95 shortname: 3.25.08_0.95_trithiane--hexafluorobenzene geometry: NCIA_D442x10:3.25.08_095 reference_value: -6.695 group: Halogens tags: "S-F,S2-F,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.08 trithiane--hexafluorobenzene 1.00 curve: 3.25.08 curve_name: trithiane--hexafluorobenzene curve_x: 1.00 shortname: 3.25.08_1.00_trithiane--hexafluorobenzene geometry: NCIA_D442x10:3.25.08_100 reference_value: -7.180 group: Halogens tags: "S-F,S2-F,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.08 trithiane--hexafluorobenzene 1.05 curve: 3.25.08 curve_name: trithiane--hexafluorobenzene curve_x: 1.05 shortname: 3.25.08_1.05_trithiane--hexafluorobenzene geometry: NCIA_D442x10:3.25.08_105 reference_value: -6.897 group: Halogens tags: "S-F,S2-F,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.08 trithiane--hexafluorobenzene 1.10 curve: 3.25.08 curve_name: trithiane--hexafluorobenzene curve_x: 1.10 shortname: 3.25.08_1.10_trithiane--hexafluorobenzene geometry: NCIA_D442x10:3.25.08_110 reference_value: -6.258 group: Halogens tags: "S-F,S2-F,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.08 trithiane--hexafluorobenzene 1.25 curve: 3.25.08 curve_name: trithiane--hexafluorobenzene curve_x: 1.25 shortname: 3.25.08_1.25_trithiane--hexafluorobenzene geometry: NCIA_D442x10:3.25.08_125 reference_value: -4.051 group: Halogens tags: "S-F,S2-F,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.08 trithiane--hexafluorobenzene 1.50 curve: 3.25.08 curve_name: trithiane--hexafluorobenzene curve_x: 1.50 shortname: 3.25.08_1.50_trithiane--hexafluorobenzene geometry: NCIA_D442x10:3.25.08_150 reference_value: -1.805 group: Halogens tags: "S-F,S2-F,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.08 trithiane--hexafluorobenzene 2.00 curve: 3.25.08 curve_name: trithiane--hexafluorobenzene curve_x: 2.00 shortname: 3.25.08_2.00_trithiane--hexafluorobenzene geometry: NCIA_D442x10:3.25.08_200 reference_value: -0.477 group: Halogens tags: "S-F,S2-F,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.03 thiophene--chloromethane 0.80 curve: 3.26.03 curve_name: thiophene--chloromethane curve_x: 0.80 shortname: 3.26.03_0.80_thiophene--chloromethane geometry: NCIA_D442x10:3.26.03_080 reference_value: 0.082 group: Halogens tags: "S-Cl,S0-Cl,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.03 thiophene--chloromethane 0.85 curve: 3.26.03 curve_name: thiophene--chloromethane curve_x: 0.85 shortname: 3.26.03_0.85_thiophene--chloromethane geometry: NCIA_D442x10:3.26.03_085 reference_value: -1.799 group: Halogens tags: "S-Cl,S0-Cl,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.03 thiophene--chloromethane 0.90 curve: 3.26.03 curve_name: thiophene--chloromethane curve_x: 0.90 shortname: 3.26.03_0.90_thiophene--chloromethane geometry: NCIA_D442x10:3.26.03_090 reference_value: -2.783 group: Halogens tags: "S-Cl,S0-Cl,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.03 thiophene--chloromethane 0.95 curve: 3.26.03 curve_name: thiophene--chloromethane curve_x: 0.95 shortname: 3.26.03_0.95_thiophene--chloromethane geometry: NCIA_D442x10:3.26.03_095 reference_value: -3.204 group: Halogens tags: "S-Cl,S0-Cl,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.03 thiophene--chloromethane 1.00 curve: 3.26.03 curve_name: thiophene--chloromethane curve_x: 1.00 shortname: 3.26.03_1.00_thiophene--chloromethane geometry: NCIA_D442x10:3.26.03_100 reference_value: -3.281 group: Halogens tags: "S-Cl,S0-Cl,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.03 thiophene--chloromethane 1.05 curve: 3.26.03 curve_name: thiophene--chloromethane curve_x: 1.05 shortname: 3.26.03_1.05_thiophene--chloromethane geometry: NCIA_D442x10:3.26.03_105 reference_value: -3.161 group: Halogens tags: "S-Cl,S0-Cl,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.03 thiophene--chloromethane 1.10 curve: 3.26.03 curve_name: thiophene--chloromethane curve_x: 1.10 shortname: 3.26.03_1.10_thiophene--chloromethane geometry: NCIA_D442x10:3.26.03_110 reference_value: -2.938 group: Halogens tags: "S-Cl,S0-Cl,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.03 thiophene--chloromethane 1.25 curve: 3.26.03 curve_name: thiophene--chloromethane curve_x: 1.25 shortname: 3.26.03_1.25_thiophene--chloromethane geometry: NCIA_D442x10:3.26.03_125 reference_value: -2.119 group: Halogens tags: "S-Cl,S0-Cl,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.03 thiophene--chloromethane 1.50 curve: 3.26.03 curve_name: thiophene--chloromethane curve_x: 1.50 shortname: 3.26.03_1.50_thiophene--chloromethane geometry: NCIA_D442x10:3.26.03_150 reference_value: -1.112 group: Halogens tags: "S-Cl,S0-Cl,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.03 thiophene--chloromethane 2.00 curve: 3.26.03 curve_name: thiophene--chloromethane curve_x: 2.00 shortname: 3.26.03_2.00_thiophene--chloromethane geometry: NCIA_D442x10:3.26.03_200 reference_value: -0.353 group: Halogens tags: "S-Cl,S0-Cl,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.05 dithiethane--tetrachloroethylene 0.80 curve: 3.26.05 curve_name: dithiethane--tetrachloroethylene curve_x: 0.80 shortname: 3.26.05_0.80_dithiethane--tetrachloroethylene geometry: NCIA_D442x10:3.26.05_080 reference_value: 2.940 group: Halogens tags: "S-Cl,S1-Cl,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.05 dithiethane--tetrachloroethylene 0.85 curve: 3.26.05 curve_name: dithiethane--tetrachloroethylene curve_x: 0.85 shortname: 3.26.05_0.85_dithiethane--tetrachloroethylene geometry: NCIA_D442x10:3.26.05_085 reference_value: -1.357 group: Halogens tags: "S-Cl,S1-Cl,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.05 dithiethane--tetrachloroethylene 0.90 curve: 3.26.05 curve_name: dithiethane--tetrachloroethylene curve_x: 0.90 shortname: 3.26.05_0.90_dithiethane--tetrachloroethylene geometry: NCIA_D442x10:3.26.05_090 reference_value: -3.577 group: Halogens tags: "S-Cl,S1-Cl,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.05 dithiethane--tetrachloroethylene 0.95 curve: 3.26.05 curve_name: dithiethane--tetrachloroethylene curve_x: 0.95 shortname: 3.26.05_0.95_dithiethane--tetrachloroethylene geometry: NCIA_D442x10:3.26.05_095 reference_value: -4.529 group: Halogens tags: "S-Cl,S1-Cl,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.05 dithiethane--tetrachloroethylene 1.00 curve: 3.26.05 curve_name: dithiethane--tetrachloroethylene curve_x: 1.00 shortname: 3.26.05_1.00_dithiethane--tetrachloroethylene geometry: NCIA_D442x10:3.26.05_100 reference_value: -4.739 group: Halogens tags: "S-Cl,S1-Cl,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.05 dithiethane--tetrachloroethylene 1.05 curve: 3.26.05 curve_name: dithiethane--tetrachloroethylene curve_x: 1.05 shortname: 3.26.05_1.05_dithiethane--tetrachloroethylene geometry: NCIA_D442x10:3.26.05_105 reference_value: -4.541 group: Halogens tags: "S-Cl,S1-Cl,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.05 dithiethane--tetrachloroethylene 1.10 curve: 3.26.05 curve_name: dithiethane--tetrachloroethylene curve_x: 1.10 shortname: 3.26.05_1.10_dithiethane--tetrachloroethylene geometry: NCIA_D442x10:3.26.05_110 reference_value: -4.142 group: Halogens tags: "S-Cl,S1-Cl,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.05 dithiethane--tetrachloroethylene 1.25 curve: 3.26.05 curve_name: dithiethane--tetrachloroethylene curve_x: 1.25 shortname: 3.26.05_1.25_dithiethane--tetrachloroethylene geometry: NCIA_D442x10:3.26.05_125 reference_value: -2.725 group: Halogens tags: "S-Cl,S1-Cl,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.05 dithiethane--tetrachloroethylene 1.50 curve: 3.26.05 curve_name: dithiethane--tetrachloroethylene curve_x: 1.50 shortname: 3.26.05_1.50_dithiethane--tetrachloroethylene geometry: NCIA_D442x10:3.26.05_150 reference_value: -1.173 group: Halogens tags: "S-Cl,S1-Cl,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.05 dithiethane--tetrachloroethylene 2.00 curve: 3.26.05 curve_name: dithiethane--tetrachloroethylene curve_x: 2.00 shortname: 3.26.05_2.00_dithiethane--tetrachloroethylene geometry: NCIA_D442x10:3.26.05_200 reference_value: -0.243 group: Halogens tags: "S-Cl,S1-Cl,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.12 trithiane--chlorine 0.80 curve: 3.26.12 curve_name: trithiane--chlorine curve_x: 0.80 shortname: 3.26.12_0.80_trithiane--chlorine geometry: NCIA_D442x10:3.26.12_080 reference_value: 3.216 group: Halogens tags: "S-Cl,S2-Cl,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.12 trithiane--chlorine 0.85 curve: 3.26.12 curve_name: trithiane--chlorine curve_x: 0.85 shortname: 3.26.12_0.85_trithiane--chlorine geometry: NCIA_D442x10:3.26.12_085 reference_value: 0.157 group: Halogens tags: "S-Cl,S2-Cl,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.12 trithiane--chlorine 0.90 curve: 3.26.12 curve_name: trithiane--chlorine curve_x: 0.90 shortname: 3.26.12_0.90_trithiane--chlorine geometry: NCIA_D442x10:3.26.12_090 reference_value: -1.409 group: Halogens tags: "S-Cl,S2-Cl,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.12 trithiane--chlorine 0.95 curve: 3.26.12 curve_name: trithiane--chlorine curve_x: 0.95 shortname: 3.26.12_0.95_trithiane--chlorine geometry: NCIA_D442x10:3.26.12_095 reference_value: -2.089 group: Halogens tags: "S-Cl,S2-Cl,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.12 trithiane--chlorine 1.00 curve: 3.26.12 curve_name: trithiane--chlorine curve_x: 1.00 shortname: 3.26.12_1.00_trithiane--chlorine geometry: NCIA_D442x10:3.26.12_100 reference_value: -2.266 group: Halogens tags: "S-Cl,S2-Cl,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.12 trithiane--chlorine 1.05 curve: 3.26.12 curve_name: trithiane--chlorine curve_x: 1.05 shortname: 3.26.12_1.05_trithiane--chlorine geometry: NCIA_D442x10:3.26.12_105 reference_value: -2.178 group: Halogens tags: "S-Cl,S2-Cl,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.12 trithiane--chlorine 1.10 curve: 3.26.12 curve_name: trithiane--chlorine curve_x: 1.10 shortname: 3.26.12_1.10_trithiane--chlorine geometry: NCIA_D442x10:3.26.12_110 reference_value: -1.964 group: Halogens tags: "S-Cl,S2-Cl,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.12 trithiane--chlorine 1.25 curve: 3.26.12 curve_name: trithiane--chlorine curve_x: 1.25 shortname: 3.26.12_1.25_trithiane--chlorine geometry: NCIA_D442x10:3.26.12_125 reference_value: -1.204 group: Halogens tags: "S-Cl,S2-Cl,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.12 trithiane--chlorine 1.50 curve: 3.26.12 curve_name: trithiane--chlorine curve_x: 1.50 shortname: 3.26.12_1.50_trithiane--chlorine geometry: NCIA_D442x10:3.26.12_150 reference_value: -0.439 group: Halogens tags: "S-Cl,S2-Cl,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.12 trithiane--chlorine 2.00 curve: 3.26.12 curve_name: trithiane--chlorine curve_x: 2.00 shortname: 3.26.12_2.00_trithiane--chlorine geometry: NCIA_D442x10:3.26.12_200 reference_value: -0.061 group: Halogens tags: "S-Cl,S2-Cl,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.01 thiophene--bromomethane 0.80 curve: 3.27.01 curve_name: thiophene--bromomethane curve_x: 0.80 shortname: 3.27.01_0.80_thiophene--bromomethane geometry: NCIA_D442x10:3.27.01_080 reference_value: -0.205 group: Halogens tags: "S-Br,S0-Br,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.01 thiophene--bromomethane 0.85 curve: 3.27.01 curve_name: thiophene--bromomethane curve_x: 0.85 shortname: 3.27.01_0.85_thiophene--bromomethane geometry: NCIA_D442x10:3.27.01_085 reference_value: -2.025 group: Halogens tags: "S-Br,S0-Br,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.01 thiophene--bromomethane 0.90 curve: 3.27.01 curve_name: thiophene--bromomethane curve_x: 0.90 shortname: 3.27.01_0.90_thiophene--bromomethane geometry: NCIA_D442x10:3.27.01_090 reference_value: -2.989 group: Halogens tags: "S-Br,S0-Br,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.01 thiophene--bromomethane 0.95 curve: 3.27.01 curve_name: thiophene--bromomethane curve_x: 0.95 shortname: 3.27.01_0.95_thiophene--bromomethane geometry: NCIA_D442x10:3.27.01_095 reference_value: -3.407 group: Halogens tags: "S-Br,S0-Br,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.01 thiophene--bromomethane 1.00 curve: 3.27.01 curve_name: thiophene--bromomethane curve_x: 1.00 shortname: 3.27.01_1.00_thiophene--bromomethane geometry: NCIA_D442x10:3.27.01_100 reference_value: -3.488 group: Halogens tags: "S-Br,S0-Br,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.01 thiophene--bromomethane 1.05 curve: 3.27.01 curve_name: thiophene--bromomethane curve_x: 1.05 shortname: 3.27.01_1.05_thiophene--bromomethane geometry: NCIA_D442x10:3.27.01_105 reference_value: -3.372 group: Halogens tags: "S-Br,S0-Br,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.01 thiophene--bromomethane 1.10 curve: 3.27.01 curve_name: thiophene--bromomethane curve_x: 1.10 shortname: 3.27.01_1.10_thiophene--bromomethane geometry: NCIA_D442x10:3.27.01_110 reference_value: -3.149 group: Halogens tags: "S-Br,S0-Br,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.01 thiophene--bromomethane 1.25 curve: 3.27.01 curve_name: thiophene--bromomethane curve_x: 1.25 shortname: 3.27.01_1.25_thiophene--bromomethane geometry: NCIA_D442x10:3.27.01_125 reference_value: -2.307 group: Halogens tags: "S-Br,S0-Br,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.01 thiophene--bromomethane 1.50 curve: 3.27.01 curve_name: thiophene--bromomethane curve_x: 1.50 shortname: 3.27.01_1.50_thiophene--bromomethane geometry: NCIA_D442x10:3.27.01_150 reference_value: -1.233 group: Halogens tags: "S-Br,S0-Br,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.01 thiophene--bromomethane 2.00 curve: 3.27.01 curve_name: thiophene--bromomethane curve_x: 2.00 shortname: 3.27.01_2.00_thiophene--bromomethane geometry: NCIA_D442x10:3.27.01_200 reference_value: -0.390 group: Halogens tags: "S-Br,S0-Br,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.08 sulfur--bromine 0.80 curve: 3.27.08 curve_name: sulfur--bromine curve_x: 0.80 shortname: 3.27.08_0.80_sulfur--bromine geometry: NCIA_D442x10:3.27.08_080 reference_value: 5.808 group: Halogens tags: "S-Br,S1-Br,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.08 sulfur--bromine 0.85 curve: 3.27.08 curve_name: sulfur--bromine curve_x: 0.85 shortname: 3.27.08_0.85_sulfur--bromine geometry: NCIA_D442x10:3.27.08_085 reference_value: 0.786 group: Halogens tags: "S-Br,S1-Br,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.08 sulfur--bromine 0.90 curve: 3.27.08 curve_name: sulfur--bromine curve_x: 0.90 shortname: 3.27.08_0.90_sulfur--bromine geometry: NCIA_D442x10:3.27.08_090 reference_value: -1.751 group: Halogens tags: "S-Br,S1-Br,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.08 sulfur--bromine 0.95 curve: 3.27.08 curve_name: sulfur--bromine curve_x: 0.95 shortname: 3.27.08_0.95_sulfur--bromine geometry: NCIA_D442x10:3.27.08_095 reference_value: -2.835 group: Halogens tags: "S-Br,S1-Br,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.08 sulfur--bromine 1.00 curve: 3.27.08 curve_name: sulfur--bromine curve_x: 1.00 shortname: 3.27.08_1.00_sulfur--bromine geometry: NCIA_D442x10:3.27.08_100 reference_value: -3.113 group: Halogens tags: "S-Br,S1-Br,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.08 sulfur--bromine 1.05 curve: 3.27.08 curve_name: sulfur--bromine curve_x: 1.05 shortname: 3.27.08_1.05_sulfur--bromine geometry: NCIA_D442x10:3.27.08_105 reference_value: -2.979 group: Halogens tags: "S-Br,S1-Br,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.08 sulfur--bromine 1.10 curve: 3.27.08 curve_name: sulfur--bromine curve_x: 1.10 shortname: 3.27.08_1.10_sulfur--bromine geometry: NCIA_D442x10:3.27.08_110 reference_value: -2.662 group: Halogens tags: "S-Br,S1-Br,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.08 sulfur--bromine 1.25 curve: 3.27.08 curve_name: sulfur--bromine curve_x: 1.25 shortname: 3.27.08_1.25_sulfur--bromine geometry: NCIA_D442x10:3.27.08_125 reference_value: -1.584 group: Halogens tags: "S-Br,S1-Br,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.08 sulfur--bromine 1.50 curve: 3.27.08 curve_name: sulfur--bromine curve_x: 1.50 shortname: 3.27.08_1.50_sulfur--bromine geometry: NCIA_D442x10:3.27.08_150 reference_value: -0.572 group: Halogens tags: "S-Br,S1-Br,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.08 sulfur--bromine 2.00 curve: 3.27.08 curve_name: sulfur--bromine curve_x: 2.00 shortname: 3.27.08_2.00_sulfur--bromine geometry: NCIA_D442x10:3.27.08_200 reference_value: -0.094 group: Halogens tags: "S-Br,S1-Br,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.10 carbondisulfide--bromine 0.80 curve: 3.27.10 curve_name: carbondisulfide--bromine curve_x: 0.80 shortname: 3.27.10_0.80_carbondisulfide--bromine geometry: NCIA_D442x10:3.27.10_080 reference_value: 4.230 group: Halogens tags: "S-Br,S2-Br,scaling=0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.10 carbondisulfide--bromine 0.85 curve: 3.27.10 curve_name: carbondisulfide--bromine curve_x: 0.85 shortname: 3.27.10_0.85_carbondisulfide--bromine geometry: NCIA_D442x10:3.27.10_085 reference_value: 0.408 group: Halogens tags: "S-Br,S2-Br,scaling=0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.10 carbondisulfide--bromine 0.90 curve: 3.27.10 curve_name: carbondisulfide--bromine curve_x: 0.90 shortname: 3.27.10_0.90_carbondisulfide--bromine geometry: NCIA_D442x10:3.27.10_090 reference_value: -1.407 group: Halogens tags: "S-Br,S2-Br,scaling=0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.10 carbondisulfide--bromine 0.95 curve: 3.27.10 curve_name: carbondisulfide--bromine curve_x: 0.95 shortname: 3.27.10_0.95_carbondisulfide--bromine geometry: NCIA_D442x10:3.27.10_095 reference_value: -2.101 group: Halogens tags: "S-Br,S2-Br,scaling=0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.10 carbondisulfide--bromine 1.00 curve: 3.27.10 curve_name: carbondisulfide--bromine curve_x: 1.00 shortname: 3.27.10_1.00_carbondisulfide--bromine geometry: NCIA_D442x10:3.27.10_100 reference_value: -2.208 group: Halogens tags: "S-Br,S2-Br,scaling=1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.10 carbondisulfide--bromine 1.05 curve: 3.27.10 curve_name: carbondisulfide--bromine curve_x: 1.05 shortname: 3.27.10_1.05_carbondisulfide--bromine geometry: NCIA_D442x10:3.27.10_105 reference_value: -2.040 group: Halogens tags: "S-Br,S2-Br,scaling=1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.10 carbondisulfide--bromine 1.10 curve: 3.27.10 curve_name: carbondisulfide--bromine curve_x: 1.10 shortname: 3.27.10_1.10_carbondisulfide--bromine geometry: NCIA_D442x10:3.27.10_110 reference_value: -1.768 group: Halogens tags: "S-Br,S2-Br,scaling=1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.10 carbondisulfide--bromine 1.25 curve: 3.27.10 curve_name: carbondisulfide--bromine curve_x: 1.25 shortname: 3.27.10_1.25_carbondisulfide--bromine geometry: NCIA_D442x10:3.27.10_125 reference_value: -0.977 group: Halogens tags: "S-Br,S2-Br,scaling=1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.10 carbondisulfide--bromine 1.50 curve: 3.27.10 curve_name: carbondisulfide--bromine curve_x: 1.50 shortname: 3.27.10_1.50_carbondisulfide--bromine geometry: NCIA_D442x10:3.27.10_150 reference_value: -0.331 group: Halogens tags: "S-Br,S2-Br,scaling=1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.10 carbondisulfide--bromine 2.00 curve: 3.27.10 curve_name: carbondisulfide--bromine curve_x: 2.00 shortname: 3.27.10_2.00_carbondisulfide--bromine geometry: NCIA_D442x10:3.27.10_200 reference_value: -0.054 group: Halogens tags: "S-Br,S2-Br,scaling=2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.04 thiophene--tetraiodomethane 0.80 curve: 3.28.04 curve_name: thiophene--tetraiodomethane curve_x: 0.80 shortname: 3.28.04_0.80_thiophene--tetraiodomethane geometry: NCIA_D442x10:3.28.04_080 reference_value: 5.476 group: Halogens tags: "S-I,S0-I,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.04 thiophene--tetraiodomethane 0.85 curve: 3.28.04 curve_name: thiophene--tetraiodomethane curve_x: 0.85 shortname: 3.28.04_0.85_thiophene--tetraiodomethane geometry: NCIA_D442x10:3.28.04_085 reference_value: -0.017 group: Halogens tags: "S-I,S0-I,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.04 thiophene--tetraiodomethane 0.90 curve: 3.28.04 curve_name: thiophene--tetraiodomethane curve_x: 0.90 shortname: 3.28.04_0.90_thiophene--tetraiodomethane geometry: NCIA_D442x10:3.28.04_090 reference_value: -2.857 group: Halogens tags: "S-I,S0-I,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.04 thiophene--tetraiodomethane 0.95 curve: 3.28.04 curve_name: thiophene--tetraiodomethane curve_x: 0.95 shortname: 3.28.04_0.95_thiophene--tetraiodomethane geometry: NCIA_D442x10:3.28.04_095 reference_value: -4.108 group: Halogens tags: "S-I,S0-I,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.04 thiophene--tetraiodomethane 1.00 curve: 3.28.04 curve_name: thiophene--tetraiodomethane curve_x: 1.00 shortname: 3.28.04_1.00_thiophene--tetraiodomethane geometry: NCIA_D442x10:3.28.04_100 reference_value: -4.449 group: Halogens tags: "S-I,S0-I,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.04 thiophene--tetraiodomethane 1.05 curve: 3.28.04 curve_name: thiophene--tetraiodomethane curve_x: 1.05 shortname: 3.28.04_1.05_thiophene--tetraiodomethane geometry: NCIA_D442x10:3.28.04_105 reference_value: -4.300 group: Halogens tags: "S-I,S0-I,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.04 thiophene--tetraiodomethane 1.10 curve: 3.28.04 curve_name: thiophene--tetraiodomethane curve_x: 1.10 shortname: 3.28.04_1.10_thiophene--tetraiodomethane geometry: NCIA_D442x10:3.28.04_110 reference_value: -3.913 group: Halogens tags: "S-I,S0-I,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.04 thiophene--tetraiodomethane 1.25 curve: 3.28.04 curve_name: thiophene--tetraiodomethane curve_x: 1.25 shortname: 3.28.04_1.25_thiophene--tetraiodomethane geometry: NCIA_D442x10:3.28.04_125 reference_value: -2.500 group: Halogens tags: "S-I,S0-I,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.04 thiophene--tetraiodomethane 1.50 curve: 3.28.04 curve_name: thiophene--tetraiodomethane curve_x: 1.50 shortname: 3.28.04_1.50_thiophene--tetraiodomethane geometry: NCIA_D442x10:3.28.04_150 reference_value: -1.011 group: Halogens tags: "S-I,S0-I,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.04 thiophene--tetraiodomethane 2.00 curve: 3.28.04 curve_name: thiophene--tetraiodomethane curve_x: 2.00 shortname: 3.28.04_2.00_thiophene--tetraiodomethane geometry: NCIA_D442x10:3.28.04_200 reference_value: -0.198 group: Halogens tags: "S-I,S0-I,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.08 carbondisulfide--iodine 0.80 curve: 3.28.08 curve_name: carbondisulfide--iodine curve_x: 0.80 shortname: 3.28.08_0.80_carbondisulfide--iodine geometry: NCIA_D442x10:3.28.08_080 reference_value: 5.226 group: Halogens tags: "S-I,S2-I,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.08 carbondisulfide--iodine 0.85 curve: 3.28.08 curve_name: carbondisulfide--iodine curve_x: 0.85 shortname: 3.28.08_0.85_carbondisulfide--iodine geometry: NCIA_D442x10:3.28.08_085 reference_value: 0.639 group: Halogens tags: "S-I,S2-I,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.08 carbondisulfide--iodine 0.90 curve: 3.28.08 curve_name: carbondisulfide--iodine curve_x: 0.90 shortname: 3.28.08_0.90_carbondisulfide--iodine geometry: NCIA_D442x10:3.28.08_090 reference_value: -1.593 group: Halogens tags: "S-I,S2-I,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.08 carbondisulfide--iodine 0.95 curve: 3.28.08 curve_name: carbondisulfide--iodine curve_x: 0.95 shortname: 3.28.08_0.95_carbondisulfide--iodine geometry: NCIA_D442x10:3.28.08_095 reference_value: -2.480 group: Halogens tags: "S-I,S2-I,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.08 carbondisulfide--iodine 1.00 curve: 3.28.08 curve_name: carbondisulfide--iodine curve_x: 1.00 shortname: 3.28.08_1.00_carbondisulfide--iodine geometry: NCIA_D442x10:3.28.08_100 reference_value: -2.649 group: Halogens tags: "S-I,S2-I,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.08 carbondisulfide--iodine 1.05 curve: 3.28.08 curve_name: carbondisulfide--iodine curve_x: 1.05 shortname: 3.28.08_1.05_carbondisulfide--iodine geometry: NCIA_D442x10:3.28.08_105 reference_value: -2.470 group: Halogens tags: "S-I,S2-I,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.08 carbondisulfide--iodine 1.10 curve: 3.28.08 curve_name: carbondisulfide--iodine curve_x: 1.10 shortname: 3.28.08_1.10_carbondisulfide--iodine geometry: NCIA_D442x10:3.28.08_110 reference_value: -2.151 group: Halogens tags: "S-I,S2-I,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.08 carbondisulfide--iodine 1.25 curve: 3.28.08 curve_name: carbondisulfide--iodine curve_x: 1.25 shortname: 3.28.08_1.25_carbondisulfide--iodine geometry: NCIA_D442x10:3.28.08_125 reference_value: -1.197 group: Halogens tags: "S-I,S2-I,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.08 carbondisulfide--iodine 1.50 curve: 3.28.08 curve_name: carbondisulfide--iodine curve_x: 1.50 shortname: 3.28.08_1.50_carbondisulfide--iodine geometry: NCIA_D442x10:3.28.08_150 reference_value: -0.403 group: Halogens tags: "S-I,S2-I,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.08 carbondisulfide--iodine 2.00 curve: 3.28.08 curve_name: carbondisulfide--iodine curve_x: 2.00 shortname: 3.28.08_2.00_carbondisulfide--iodine geometry: NCIA_D442x10:3.28.08_200 reference_value: -0.065 group: Halogens tags: "S-I,S2-I,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.10 dithiethane--triiodomethane 0.80 curve: 3.28.10 curve_name: dithiethane--triiodomethane curve_x: 0.80 shortname: 3.28.10_0.80_dithiethane--triiodomethane geometry: NCIA_D442x10:3.28.10_080 reference_value: 2.452 group: Halogens tags: "S-I,S1-I,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.10 dithiethane--triiodomethane 0.85 curve: 3.28.10 curve_name: dithiethane--triiodomethane curve_x: 0.85 shortname: 3.28.10_0.85_dithiethane--triiodomethane geometry: NCIA_D442x10:3.28.10_085 reference_value: -2.052 group: Halogens tags: "S-I,S1-I,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.10 dithiethane--triiodomethane 0.90 curve: 3.28.10 curve_name: dithiethane--triiodomethane curve_x: 0.90 shortname: 3.28.10_0.90_dithiethane--triiodomethane geometry: NCIA_D442x10:3.28.10_090 reference_value: -4.441 group: Halogens tags: "S-I,S1-I,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.10 dithiethane--triiodomethane 0.95 curve: 3.28.10 curve_name: dithiethane--triiodomethane curve_x: 0.95 shortname: 3.28.10_0.95_dithiethane--triiodomethane geometry: NCIA_D442x10:3.28.10_095 reference_value: -5.492 group: Halogens tags: "S-I,S1-I,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.10 dithiethane--triiodomethane 1.00 curve: 3.28.10 curve_name: dithiethane--triiodomethane curve_x: 1.00 shortname: 3.28.10_1.00_dithiethane--triiodomethane geometry: NCIA_D442x10:3.28.10_100 reference_value: -5.729 group: Halogens tags: "S-I,S1-I,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.10 dithiethane--triiodomethane 1.05 curve: 3.28.10 curve_name: dithiethane--triiodomethane curve_x: 1.05 shortname: 3.28.10_1.05_dithiethane--triiodomethane geometry: NCIA_D442x10:3.28.10_105 reference_value: -5.499 group: Halogens tags: "S-I,S1-I,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.10 dithiethane--triiodomethane 1.10 curve: 3.28.10 curve_name: dithiethane--triiodomethane curve_x: 1.10 shortname: 3.28.10_1.10_dithiethane--triiodomethane geometry: NCIA_D442x10:3.28.10_110 reference_value: -5.029 group: Halogens tags: "S-I,S1-I,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.10 dithiethane--triiodomethane 1.25 curve: 3.28.10 curve_name: dithiethane--triiodomethane curve_x: 1.25 shortname: 3.28.10_1.25_dithiethane--triiodomethane geometry: NCIA_D442x10:3.28.10_125 reference_value: -3.314 group: Halogens tags: "S-I,S1-I,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.10 dithiethane--triiodomethane 1.50 curve: 3.28.10 curve_name: dithiethane--triiodomethane curve_x: 1.50 shortname: 3.28.10_1.50_dithiethane--triiodomethane geometry: NCIA_D442x10:3.28.10_150 reference_value: -1.383 group: Halogens tags: "S-I,S1-I,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.10 dithiethane--triiodomethane 2.00 curve: 3.28.10 curve_name: dithiethane--triiodomethane curve_x: 2.00 shortname: 3.28.10_2.00_dithiethane--triiodomethane geometry: NCIA_D442x10:3.28.10_200 reference_value: -0.246 group: Halogens tags: "S-I,S1-I,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29.03 fluorine--trifluoromethane 0.80 curve: 3.29.03 curve_name: fluorine--trifluoromethane curve_x: 0.80 shortname: 3.29.03_0.80_fluorine--trifluoromethane geometry: NCIA_D442x10:3.29.03_080 reference_value: 1.060 group: Halogens tags: "F-F,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29.03 fluorine--trifluoromethane 0.85 curve: 3.29.03 curve_name: fluorine--trifluoromethane curve_x: 0.85 shortname: 3.29.03_0.85_fluorine--trifluoromethane geometry: NCIA_D442x10:3.29.03_085 reference_value: 0.056 group: Halogens tags: "F-F,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29.03 fluorine--trifluoromethane 0.90 curve: 3.29.03 curve_name: fluorine--trifluoromethane curve_x: 0.90 shortname: 3.29.03_0.90_fluorine--trifluoromethane geometry: NCIA_D442x10:3.29.03_090 reference_value: -0.413 group: Halogens tags: "F-F,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29.03 fluorine--trifluoromethane 0.95 curve: 3.29.03 curve_name: fluorine--trifluoromethane curve_x: 0.95 shortname: 3.29.03_0.95_fluorine--trifluoromethane geometry: NCIA_D442x10:3.29.03_095 reference_value: -0.595 group: Halogens tags: "F-F,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29.03 fluorine--trifluoromethane 1.00 curve: 3.29.03 curve_name: fluorine--trifluoromethane curve_x: 1.00 shortname: 3.29.03_1.00_fluorine--trifluoromethane geometry: NCIA_D442x10:3.29.03_100 reference_value: -0.631 group: Halogens tags: "F-F,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29.03 fluorine--trifluoromethane 1.05 curve: 3.29.03 curve_name: fluorine--trifluoromethane curve_x: 1.05 shortname: 3.29.03_1.05_fluorine--trifluoromethane geometry: NCIA_D442x10:3.29.03_105 reference_value: -0.596 group: Halogens tags: "F-F,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29.03 fluorine--trifluoromethane 1.10 curve: 3.29.03 curve_name: fluorine--trifluoromethane curve_x: 1.10 shortname: 3.29.03_1.10_fluorine--trifluoromethane geometry: NCIA_D442x10:3.29.03_110 reference_value: -0.533 group: Halogens tags: "F-F,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29.03 fluorine--trifluoromethane 1.25 curve: 3.29.03 curve_name: fluorine--trifluoromethane curve_x: 1.25 shortname: 3.29.03_1.25_fluorine--trifluoromethane geometry: NCIA_D442x10:3.29.03_125 reference_value: -0.333 group: Halogens tags: "F-F,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29.03 fluorine--trifluoromethane 1.50 curve: 3.29.03 curve_name: fluorine--trifluoromethane curve_x: 1.50 shortname: 3.29.03_1.50_fluorine--trifluoromethane geometry: NCIA_D442x10:3.29.03_150 reference_value: -0.142 group: Halogens tags: "F-F,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29.03 fluorine--trifluoromethane 2.00 curve: 3.29.03 curve_name: fluorine--trifluoromethane curve_x: 2.00 shortname: 3.29.03_2.00_fluorine--trifluoromethane geometry: NCIA_D442x10:3.29.03_200 reference_value: -0.036 group: Halogens tags: "F-F,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30.01 tetrafluoromethane--tetrachloromethane 0.80 curve: 3.30.01 curve_name: tetrafluoromethane--tetrachloromethane curve_x: 0.80 shortname: 3.30.01_0.80_tetrafluoromethane--tetrachloromethane geometry: NCIA_D442x10:3.30.01_080 reference_value: 2.616 group: Halogens tags: "F-Cl,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30.01 tetrafluoromethane--tetrachloromethane 0.85 curve: 3.30.01 curve_name: tetrafluoromethane--tetrachloromethane curve_x: 0.85 shortname: 3.30.01_0.85_tetrafluoromethane--tetrachloromethane geometry: NCIA_D442x10:3.30.01_085 reference_value: 0.069 group: Halogens tags: "F-Cl,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30.01 tetrafluoromethane--tetrachloromethane 0.90 curve: 3.30.01 curve_name: tetrafluoromethane--tetrachloromethane curve_x: 0.90 shortname: 3.30.01_0.90_tetrafluoromethane--tetrachloromethane geometry: NCIA_D442x10:3.30.01_090 reference_value: -1.062 group: Halogens tags: "F-Cl,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30.01 tetrafluoromethane--tetrachloromethane 0.95 curve: 3.30.01 curve_name: tetrafluoromethane--tetrachloromethane curve_x: 0.95 shortname: 3.30.01_0.95_tetrafluoromethane--tetrachloromethane geometry: NCIA_D442x10:3.30.01_095 reference_value: -1.457 group: Halogens tags: "F-Cl,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30.01 tetrafluoromethane--tetrachloromethane 1.00 curve: 3.30.01 curve_name: tetrafluoromethane--tetrachloromethane curve_x: 1.00 shortname: 3.30.01_1.00_tetrafluoromethane--tetrachloromethane geometry: NCIA_D442x10:3.30.01_100 reference_value: -1.490 group: Halogens tags: "F-Cl,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30.01 tetrafluoromethane--tetrachloromethane 1.05 curve: 3.30.01 curve_name: tetrafluoromethane--tetrachloromethane curve_x: 1.05 shortname: 3.30.01_1.05_tetrafluoromethane--tetrachloromethane geometry: NCIA_D442x10:3.30.01_105 reference_value: -1.363 group: Halogens tags: "F-Cl,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30.01 tetrafluoromethane--tetrachloromethane 1.10 curve: 3.30.01 curve_name: tetrafluoromethane--tetrachloromethane curve_x: 1.10 shortname: 3.30.01_1.10_tetrafluoromethane--tetrachloromethane geometry: NCIA_D442x10:3.30.01_110 reference_value: -1.178 group: Halogens tags: "F-Cl,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30.01 tetrafluoromethane--tetrachloromethane 1.25 curve: 3.30.01 curve_name: tetrafluoromethane--tetrachloromethane curve_x: 1.25 shortname: 3.30.01_1.25_tetrafluoromethane--tetrachloromethane geometry: NCIA_D442x10:3.30.01_125 reference_value: -0.667 group: Halogens tags: "F-Cl,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30.01 tetrafluoromethane--tetrachloromethane 1.50 curve: 3.30.01 curve_name: tetrafluoromethane--tetrachloromethane curve_x: 1.50 shortname: 3.30.01_1.50_tetrafluoromethane--tetrachloromethane geometry: NCIA_D442x10:3.30.01_150 reference_value: -0.243 group: Halogens tags: "F-Cl,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30.01 tetrafluoromethane--tetrachloromethane 2.00 curve: 3.30.01 curve_name: tetrafluoromethane--tetrachloromethane curve_x: 2.00 shortname: 3.30.01_2.00_tetrafluoromethane--tetrachloromethane geometry: NCIA_D442x10:3.30.01_200 reference_value: -0.045 group: Halogens tags: "F-Cl,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31.02 tetrafluoroethylene--tetrabromomethane 0.80 curve: 3.31.02 curve_name: tetrafluoroethylene--tetrabromomethane curve_x: 0.80 shortname: 3.31.02_0.80_tetrafluoroethylene--tetrabromomethane geometry: NCIA_D442x10:3.31.02_080 reference_value: 5.433 group: Halogens tags: "F-Br,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31.02 tetrafluoroethylene--tetrabromomethane 0.85 curve: 3.31.02 curve_name: tetrafluoroethylene--tetrabromomethane curve_x: 0.85 shortname: 3.31.02_0.85_tetrafluoroethylene--tetrabromomethane geometry: NCIA_D442x10:3.31.02_085 reference_value: 0.200 group: Halogens tags: "F-Br,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31.02 tetrafluoroethylene--tetrabromomethane 0.90 curve: 3.31.02 curve_name: tetrafluoroethylene--tetrabromomethane curve_x: 0.90 shortname: 3.31.02_0.90_tetrafluoroethylene--tetrabromomethane geometry: NCIA_D442x10:3.31.02_090 reference_value: -2.216 group: Halogens tags: "F-Br,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31.02 tetrafluoroethylene--tetrabromomethane 0.95 curve: 3.31.02 curve_name: tetrafluoroethylene--tetrabromomethane curve_x: 0.95 shortname: 3.31.02_0.95_tetrafluoroethylene--tetrabromomethane geometry: NCIA_D442x10:3.31.02_095 reference_value: -3.117 group: Halogens tags: "F-Br,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31.02 tetrafluoroethylene--tetrabromomethane 1.00 curve: 3.31.02 curve_name: tetrafluoroethylene--tetrabromomethane curve_x: 1.00 shortname: 3.31.02_1.00_tetrafluoroethylene--tetrabromomethane geometry: NCIA_D442x10:3.31.02_100 reference_value: -3.245 group: Halogens tags: "F-Br,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31.02 tetrafluoroethylene--tetrabromomethane 1.05 curve: 3.31.02 curve_name: tetrafluoroethylene--tetrabromomethane curve_x: 1.05 shortname: 3.31.02_1.05_tetrafluoroethylene--tetrabromomethane geometry: NCIA_D442x10:3.31.02_105 reference_value: -3.013 group: Halogens tags: "F-Br,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31.02 tetrafluoroethylene--tetrabromomethane 1.10 curve: 3.31.02 curve_name: tetrafluoroethylene--tetrabromomethane curve_x: 1.10 shortname: 3.31.02_1.10_tetrafluoroethylene--tetrabromomethane geometry: NCIA_D442x10:3.31.02_110 reference_value: -2.642 group: Halogens tags: "F-Br,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31.02 tetrafluoroethylene--tetrabromomethane 1.25 curve: 3.31.02 curve_name: tetrafluoroethylene--tetrabromomethane curve_x: 1.25 shortname: 3.31.02_1.25_tetrafluoroethylene--tetrabromomethane geometry: NCIA_D442x10:3.31.02_125 reference_value: -1.551 group: Halogens tags: "F-Br,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31.02 tetrafluoroethylene--tetrabromomethane 1.50 curve: 3.31.02 curve_name: tetrafluoroethylene--tetrabromomethane curve_x: 1.50 shortname: 3.31.02_1.50_tetrafluoroethylene--tetrabromomethane geometry: NCIA_D442x10:3.31.02_150 reference_value: -0.597 group: Halogens tags: "F-Br,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31.02 tetrafluoroethylene--tetrabromomethane 2.00 curve: 3.31.02 curve_name: tetrafluoroethylene--tetrabromomethane curve_x: 2.00 shortname: 3.31.02_2.00_tetrafluoroethylene--tetrabromomethane geometry: NCIA_D442x10:3.31.02_200 reference_value: -0.122 group: Halogens tags: "F-Br,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32.02 hexafluorobenzene--iodomethane 0.80 curve: 3.32.02 curve_name: hexafluorobenzene--iodomethane curve_x: 0.80 shortname: 3.32.02_0.80_hexafluorobenzene--iodomethane geometry: NCIA_D442x10:3.32.02_080 reference_value: 0.629 group: Halogens tags: "F-I,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32.02 hexafluorobenzene--iodomethane 0.85 curve: 3.32.02 curve_name: hexafluorobenzene--iodomethane curve_x: 0.85 shortname: 3.32.02_0.85_hexafluorobenzene--iodomethane geometry: NCIA_D442x10:3.32.02_085 reference_value: -2.102 group: Halogens tags: "F-I,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32.02 hexafluorobenzene--iodomethane 0.90 curve: 3.32.02 curve_name: hexafluorobenzene--iodomethane curve_x: 0.90 shortname: 3.32.02_0.90_hexafluorobenzene--iodomethane geometry: NCIA_D442x10:3.32.02_090 reference_value: -3.492 group: Halogens tags: "F-I,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32.02 hexafluorobenzene--iodomethane 0.95 curve: 3.32.02 curve_name: hexafluorobenzene--iodomethane curve_x: 0.95 shortname: 3.32.02_0.95_hexafluorobenzene--iodomethane geometry: NCIA_D442x10:3.32.02_095 reference_value: -4.062 group: Halogens tags: "F-I,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32.02 hexafluorobenzene--iodomethane 1.00 curve: 3.32.02 curve_name: hexafluorobenzene--iodomethane curve_x: 1.00 shortname: 3.32.02_1.00_hexafluorobenzene--iodomethane geometry: NCIA_D442x10:3.32.02_100 reference_value: -4.151 group: Halogens tags: "F-I,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32.02 hexafluorobenzene--iodomethane 1.05 curve: 3.32.02 curve_name: hexafluorobenzene--iodomethane curve_x: 1.05 shortname: 3.32.02_1.05_hexafluorobenzene--iodomethane geometry: NCIA_D442x10:3.32.02_105 reference_value: -3.972 group: Halogens tags: "F-I,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32.02 hexafluorobenzene--iodomethane 1.10 curve: 3.32.02 curve_name: hexafluorobenzene--iodomethane curve_x: 1.10 shortname: 3.32.02_1.10_hexafluorobenzene--iodomethane geometry: NCIA_D442x10:3.32.02_110 reference_value: -3.660 group: Halogens tags: "F-I,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32.02 hexafluorobenzene--iodomethane 1.25 curve: 3.32.02 curve_name: hexafluorobenzene--iodomethane curve_x: 1.25 shortname: 3.32.02_1.25_hexafluorobenzene--iodomethane geometry: NCIA_D442x10:3.32.02_125 reference_value: -2.563 group: Halogens tags: "F-I,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32.02 hexafluorobenzene--iodomethane 1.50 curve: 3.32.02 curve_name: hexafluorobenzene--iodomethane curve_x: 1.50 shortname: 3.32.02_1.50_hexafluorobenzene--iodomethane geometry: NCIA_D442x10:3.32.02_150 reference_value: -1.279 group: Halogens tags: "F-I,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32.02 hexafluorobenzene--iodomethane 2.00 curve: 3.32.02 curve_name: hexafluorobenzene--iodomethane curve_x: 2.00 shortname: 3.32.02_2.00_hexafluorobenzene--iodomethane geometry: NCIA_D442x10:3.32.02_200 reference_value: -0.364 group: Halogens tags: "F-I,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33.03 dichloromethane--tetrachloromethane 0.80 curve: 3.33.03 curve_name: dichloromethane--tetrachloromethane curve_x: 0.80 shortname: 3.33.03_0.80_dichloromethane--tetrachloromethane geometry: NCIA_D442x10:3.33.03_080 reference_value: 1.129 group: Halogens tags: "Cl-Cl,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33.03 dichloromethane--tetrachloromethane 0.85 curve: 3.33.03 curve_name: dichloromethane--tetrachloromethane curve_x: 0.85 shortname: 3.33.03_0.85_dichloromethane--tetrachloromethane geometry: NCIA_D442x10:3.33.03_085 reference_value: -1.063 group: Halogens tags: "Cl-Cl,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33.03 dichloromethane--tetrachloromethane 0.90 curve: 3.33.03 curve_name: dichloromethane--tetrachloromethane curve_x: 0.90 shortname: 3.33.03_0.90_dichloromethane--tetrachloromethane geometry: NCIA_D442x10:3.33.03_090 reference_value: -2.215 group: Halogens tags: "Cl-Cl,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33.03 dichloromethane--tetrachloromethane 0.95 curve: 3.33.03 curve_name: dichloromethane--tetrachloromethane curve_x: 0.95 shortname: 3.33.03_0.95_dichloromethane--tetrachloromethane geometry: NCIA_D442x10:3.33.03_095 reference_value: -2.716 group: Halogens tags: "Cl-Cl,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33.03 dichloromethane--tetrachloromethane 1.00 curve: 3.33.03 curve_name: dichloromethane--tetrachloromethane curve_x: 1.00 shortname: 3.33.03_1.00_dichloromethane--tetrachloromethane geometry: NCIA_D442x10:3.33.03_100 reference_value: -2.827 group: Halogens tags: "Cl-Cl,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33.03 dichloromethane--tetrachloromethane 1.05 curve: 3.33.03 curve_name: dichloromethane--tetrachloromethane curve_x: 1.05 shortname: 3.33.03_1.05_dichloromethane--tetrachloromethane geometry: NCIA_D442x10:3.33.03_105 reference_value: -2.718 group: Halogens tags: "Cl-Cl,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33.03 dichloromethane--tetrachloromethane 1.10 curve: 3.33.03 curve_name: dichloromethane--tetrachloromethane curve_x: 1.10 shortname: 3.33.03_1.10_dichloromethane--tetrachloromethane geometry: NCIA_D442x10:3.33.03_110 reference_value: -2.497 group: Halogens tags: "Cl-Cl,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33.03 dichloromethane--tetrachloromethane 1.25 curve: 3.33.03 curve_name: dichloromethane--tetrachloromethane curve_x: 1.25 shortname: 3.33.03_1.25_dichloromethane--tetrachloromethane geometry: NCIA_D442x10:3.33.03_125 reference_value: -1.696 group: Halogens tags: "Cl-Cl,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33.03 dichloromethane--tetrachloromethane 1.50 curve: 3.33.03 curve_name: dichloromethane--tetrachloromethane curve_x: 1.50 shortname: 3.33.03_1.50_dichloromethane--tetrachloromethane geometry: NCIA_D442x10:3.33.03_150 reference_value: -0.784 group: Halogens tags: "Cl-Cl,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33.03 dichloromethane--tetrachloromethane 2.00 curve: 3.33.03 curve_name: dichloromethane--tetrachloromethane curve_x: 2.00 shortname: 3.33.03_2.00_dichloromethane--tetrachloromethane geometry: NCIA_D442x10:3.33.03_200 reference_value: -0.197 group: Halogens tags: "Cl-Cl,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34.02 chloromethane--tetrabromomethane 0.80 curve: 3.34.02 curve_name: chloromethane--tetrabromomethane curve_x: 0.80 shortname: 3.34.02_0.80_chloromethane--tetrabromomethane geometry: NCIA_D442x10:3.34.02_080 reference_value: 1.839 group: Halogens tags: "Cl-Br,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34.02 chloromethane--tetrabromomethane 0.85 curve: 3.34.02 curve_name: chloromethane--tetrabromomethane curve_x: 0.85 shortname: 3.34.02_0.85_chloromethane--tetrabromomethane geometry: NCIA_D442x10:3.34.02_085 reference_value: -0.621 group: Halogens tags: "Cl-Br,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34.02 chloromethane--tetrabromomethane 0.90 curve: 3.34.02 curve_name: chloromethane--tetrabromomethane curve_x: 0.90 shortname: 3.34.02_0.90_chloromethane--tetrabromomethane geometry: NCIA_D442x10:3.34.02_090 reference_value: -1.865 group: Halogens tags: "Cl-Br,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34.02 chloromethane--tetrabromomethane 0.95 curve: 3.34.02 curve_name: chloromethane--tetrabromomethane curve_x: 0.95 shortname: 3.34.02_0.95_chloromethane--tetrabromomethane geometry: NCIA_D442x10:3.34.02_095 reference_value: -2.390 group: Halogens tags: "Cl-Br,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34.02 chloromethane--tetrabromomethane 1.00 curve: 3.34.02 curve_name: chloromethane--tetrabromomethane curve_x: 1.00 shortname: 3.34.02_1.00_chloromethane--tetrabromomethane geometry: NCIA_D442x10:3.34.02_100 reference_value: -2.507 group: Halogens tags: "Cl-Br,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34.02 chloromethane--tetrabromomethane 1.05 curve: 3.34.02 curve_name: chloromethane--tetrabromomethane curve_x: 1.05 shortname: 3.34.02_1.05_chloromethane--tetrabromomethane geometry: NCIA_D442x10:3.34.02_105 reference_value: -2.406 group: Halogens tags: "Cl-Br,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34.02 chloromethane--tetrabromomethane 1.10 curve: 3.34.02 curve_name: chloromethane--tetrabromomethane curve_x: 1.10 shortname: 3.34.02_1.10_chloromethane--tetrabromomethane geometry: NCIA_D442x10:3.34.02_110 reference_value: -2.200 group: Halogens tags: "Cl-Br,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34.02 chloromethane--tetrabromomethane 1.25 curve: 3.34.02 curve_name: chloromethane--tetrabromomethane curve_x: 1.25 shortname: 3.34.02_1.25_chloromethane--tetrabromomethane geometry: NCIA_D442x10:3.34.02_125 reference_value: -1.474 group: Halogens tags: "Cl-Br,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34.02 chloromethane--tetrabromomethane 1.50 curve: 3.34.02 curve_name: chloromethane--tetrabromomethane curve_x: 1.50 shortname: 3.34.02_1.50_chloromethane--tetrabromomethane geometry: NCIA_D442x10:3.34.02_150 reference_value: -0.676 group: Halogens tags: "Cl-Br,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34.02 chloromethane--tetrabromomethane 2.00 curve: 3.34.02 curve_name: chloromethane--tetrabromomethane curve_x: 2.00 shortname: 3.34.02_2.00_chloromethane--tetrabromomethane geometry: NCIA_D442x10:3.34.02_200 reference_value: -0.172 group: Halogens tags: "Cl-Br,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35.01 tetrachloroethylene--triiodomethane 0.80 curve: 3.35.01 curve_name: tetrachloroethylene--triiodomethane curve_x: 0.80 shortname: 3.35.01_0.80_tetrachloroethylene--triiodomethane geometry: NCIA_D442x10:3.35.01_080 reference_value: 8.259 group: Halogens tags: "Cl-I,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35.01 tetrachloroethylene--triiodomethane 0.85 curve: 3.35.01 curve_name: tetrachloroethylene--triiodomethane curve_x: 0.85 shortname: 3.35.01_0.85_tetrachloroethylene--triiodomethane geometry: NCIA_D442x10:3.35.01_085 reference_value: 0.868 group: Halogens tags: "Cl-I,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35.01 tetrachloroethylene--triiodomethane 0.90 curve: 3.35.01 curve_name: tetrachloroethylene--triiodomethane curve_x: 0.90 shortname: 3.35.01_0.90_tetrachloroethylene--triiodomethane geometry: NCIA_D442x10:3.35.01_090 reference_value: -2.822 group: Halogens tags: "Cl-I,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35.01 tetrachloroethylene--triiodomethane 0.95 curve: 3.35.01 curve_name: tetrachloroethylene--triiodomethane curve_x: 0.95 shortname: 3.35.01_0.95_tetrachloroethylene--triiodomethane geometry: NCIA_D442x10:3.35.01_095 reference_value: -4.386 group: Halogens tags: "Cl-I,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35.01 tetrachloroethylene--triiodomethane 1.00 curve: 3.35.01 curve_name: tetrachloroethylene--triiodomethane curve_x: 1.00 shortname: 3.35.01_1.00_tetrachloroethylene--triiodomethane geometry: NCIA_D442x10:3.35.01_100 reference_value: -4.784 group: Halogens tags: "Cl-I,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35.01 tetrachloroethylene--triiodomethane 1.05 curve: 3.35.01 curve_name: tetrachloroethylene--triiodomethane curve_x: 1.05 shortname: 3.35.01_1.05_tetrachloroethylene--triiodomethane geometry: NCIA_D442x10:3.35.01_105 reference_value: -4.585 group: Halogens tags: "Cl-I,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35.01 tetrachloroethylene--triiodomethane 1.10 curve: 3.35.01 curve_name: tetrachloroethylene--triiodomethane curve_x: 1.10 shortname: 3.35.01_1.10_tetrachloroethylene--triiodomethane geometry: NCIA_D442x10:3.35.01_110 reference_value: -4.116 group: Halogens tags: "Cl-I,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35.01 tetrachloroethylene--triiodomethane 1.25 curve: 3.35.01 curve_name: tetrachloroethylene--triiodomethane curve_x: 1.25 shortname: 3.35.01_1.25_tetrachloroethylene--triiodomethane geometry: NCIA_D442x10:3.35.01_125 reference_value: -2.513 group: Halogens tags: "Cl-I,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35.01 tetrachloroethylene--triiodomethane 1.50 curve: 3.35.01 curve_name: tetrachloroethylene--triiodomethane curve_x: 1.50 shortname: 3.35.01_1.50_tetrachloroethylene--triiodomethane geometry: NCIA_D442x10:3.35.01_150 reference_value: -0.962 group: Halogens tags: "Cl-I,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35.01 tetrachloroethylene--triiodomethane 2.00 curve: 3.35.01 curve_name: tetrachloroethylene--triiodomethane curve_x: 2.00 shortname: 3.35.01_2.00_tetrachloroethylene--triiodomethane geometry: NCIA_D442x10:3.35.01_200 reference_value: -0.177 group: Halogens tags: "Cl-I,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36.01 tribromomethane--bromine 0.80 curve: 3.36.01 curve_name: tribromomethane--bromine curve_x: 0.80 shortname: 3.36.01_0.80_tribromomethane--bromine geometry: NCIA_D442x10:3.36.01_080 reference_value: 3.931 group: Halogens tags: "Br-Br,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36.01 tribromomethane--bromine 0.85 curve: 3.36.01 curve_name: tribromomethane--bromine curve_x: 0.85 shortname: 3.36.01_0.85_tribromomethane--bromine geometry: NCIA_D442x10:3.36.01_085 reference_value: 0.062 group: Halogens tags: "Br-Br,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36.01 tribromomethane--bromine 0.90 curve: 3.36.01 curve_name: tribromomethane--bromine curve_x: 0.90 shortname: 3.36.01_0.90_tribromomethane--bromine geometry: NCIA_D442x10:3.36.01_090 reference_value: -1.782 group: Halogens tags: "Br-Br,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36.01 tribromomethane--bromine 0.95 curve: 3.36.01 curve_name: tribromomethane--bromine curve_x: 0.95 shortname: 3.36.01_0.95_tribromomethane--bromine geometry: NCIA_D442x10:3.36.01_095 reference_value: -2.489 group: Halogens tags: "Br-Br,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36.01 tribromomethane--bromine 1.00 curve: 3.36.01 curve_name: tribromomethane--bromine curve_x: 1.00 shortname: 3.36.01_1.00_tribromomethane--bromine geometry: NCIA_D442x10:3.36.01_100 reference_value: -2.594 group: Halogens tags: "Br-Br,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36.01 tribromomethane--bromine 1.05 curve: 3.36.01 curve_name: tribromomethane--bromine curve_x: 1.05 shortname: 3.36.01_1.05_tribromomethane--bromine geometry: NCIA_D442x10:3.36.01_105 reference_value: -2.407 group: Halogens tags: "Br-Br,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36.01 tribromomethane--bromine 1.10 curve: 3.36.01 curve_name: tribromomethane--bromine curve_x: 1.10 shortname: 3.36.01_1.10_tribromomethane--bromine geometry: NCIA_D442x10:3.36.01_110 reference_value: -2.103 group: Halogens tags: "Br-Br,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36.01 tribromomethane--bromine 1.25 curve: 3.36.01 curve_name: tribromomethane--bromine curve_x: 1.25 shortname: 3.36.01_1.25_tribromomethane--bromine geometry: NCIA_D442x10:3.36.01_125 reference_value: -1.195 group: Halogens tags: "Br-Br,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36.01 tribromomethane--bromine 1.50 curve: 3.36.01 curve_name: tribromomethane--bromine curve_x: 1.50 shortname: 3.36.01_1.50_tribromomethane--bromine geometry: NCIA_D442x10:3.36.01_150 reference_value: -0.410 group: Halogens tags: "Br-Br,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36.01 tribromomethane--bromine 2.00 curve: 3.36.01 curve_name: tribromomethane--bromine curve_x: 2.00 shortname: 3.36.01_2.00_tribromomethane--bromine geometry: NCIA_D442x10:3.36.01_200 reference_value: -0.064 group: Halogens tags: "Br-Br,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37.04 bromomethane--triiodomethane 0.80 curve: 3.37.04 curve_name: bromomethane--triiodomethane curve_x: 0.80 shortname: 3.37.04_0.80_bromomethane--triiodomethane geometry: NCIA_D442x10:3.37.04_080 reference_value: 1.251 group: Halogens tags: "Br-I,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37.04 bromomethane--triiodomethane 0.85 curve: 3.37.04 curve_name: bromomethane--triiodomethane curve_x: 0.85 shortname: 3.37.04_0.85_bromomethane--triiodomethane geometry: NCIA_D442x10:3.37.04_085 reference_value: -1.001 group: Halogens tags: "Br-I,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37.04 bromomethane--triiodomethane 0.90 curve: 3.37.04 curve_name: bromomethane--triiodomethane curve_x: 0.90 shortname: 3.37.04_0.90_bromomethane--triiodomethane geometry: NCIA_D442x10:3.37.04_090 reference_value: -2.228 group: Halogens tags: "Br-I,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37.04 bromomethane--triiodomethane 0.95 curve: 3.37.04 curve_name: bromomethane--triiodomethane curve_x: 0.95 shortname: 3.37.04_0.95_bromomethane--triiodomethane geometry: NCIA_D442x10:3.37.04_095 reference_value: -2.806 group: Halogens tags: "Br-I,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37.04 bromomethane--triiodomethane 1.00 curve: 3.37.04 curve_name: bromomethane--triiodomethane curve_x: 1.00 shortname: 3.37.04_1.00_bromomethane--triiodomethane geometry: NCIA_D442x10:3.37.04_100 reference_value: -2.983 group: Halogens tags: "Br-I,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37.04 bromomethane--triiodomethane 1.05 curve: 3.37.04 curve_name: bromomethane--triiodomethane curve_x: 1.05 shortname: 3.37.04_1.05_bromomethane--triiodomethane geometry: NCIA_D442x10:3.37.04_105 reference_value: -2.923 group: Halogens tags: "Br-I,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37.04 bromomethane--triiodomethane 1.10 curve: 3.37.04 curve_name: bromomethane--triiodomethane curve_x: 1.10 shortname: 3.37.04_1.10_bromomethane--triiodomethane geometry: NCIA_D442x10:3.37.04_110 reference_value: -2.734 group: Halogens tags: "Br-I,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37.04 bromomethane--triiodomethane 1.25 curve: 3.37.04 curve_name: bromomethane--triiodomethane curve_x: 1.25 shortname: 3.37.04_1.25_bromomethane--triiodomethane geometry: NCIA_D442x10:3.37.04_125 reference_value: -1.943 group: Halogens tags: "Br-I,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37.04 bromomethane--triiodomethane 1.50 curve: 3.37.04 curve_name: bromomethane--triiodomethane curve_x: 1.50 shortname: 3.37.04_1.50_bromomethane--triiodomethane geometry: NCIA_D442x10:3.37.04_150 reference_value: -0.945 group: Halogens tags: "Br-I,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37.04 bromomethane--triiodomethane 2.00 curve: 3.37.04 curve_name: bromomethane--triiodomethane curve_x: 2.00 shortname: 3.37.04_2.00_bromomethane--triiodomethane geometry: NCIA_D442x10:3.37.04_200 reference_value: -0.254 group: Halogens tags: "Br-I,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38.04 iodine--diiodomethane 0.80 curve: 3.38.04 curve_name: iodine--diiodomethane curve_x: 0.80 shortname: 3.38.04_0.80_iodine--diiodomethane geometry: NCIA_D442x10:3.38.04_080 reference_value: 2.065 group: Halogens tags: "I-I,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38.04 iodine--diiodomethane 0.85 curve: 3.38.04 curve_name: iodine--diiodomethane curve_x: 0.85 shortname: 3.38.04_0.85_iodine--diiodomethane geometry: NCIA_D442x10:3.38.04_085 reference_value: -0.923 group: Halogens tags: "I-I,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38.04 iodine--diiodomethane 0.90 curve: 3.38.04 curve_name: iodine--diiodomethane curve_x: 0.90 shortname: 3.38.04_0.90_iodine--diiodomethane geometry: NCIA_D442x10:3.38.04_090 reference_value: -2.484 group: Halogens tags: "I-I,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38.04 iodine--diiodomethane 0.95 curve: 3.38.04 curve_name: iodine--diiodomethane curve_x: 0.95 shortname: 3.38.04_0.95_iodine--diiodomethane geometry: NCIA_D442x10:3.38.04_095 reference_value: -3.167 group: Halogens tags: "I-I,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38.04 iodine--diiodomethane 1.00 curve: 3.38.04 curve_name: iodine--diiodomethane curve_x: 1.00 shortname: 3.38.04_1.00_iodine--diiodomethane geometry: NCIA_D442x10:3.38.04_100 reference_value: -3.331 group: Halogens tags: "I-I,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38.04 iodine--diiodomethane 1.05 curve: 3.38.04 curve_name: iodine--diiodomethane curve_x: 1.05 shortname: 3.38.04_1.05_iodine--diiodomethane geometry: NCIA_D442x10:3.38.04_105 reference_value: -3.207 group: Halogens tags: "I-I,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38.04 iodine--diiodomethane 1.10 curve: 3.38.04 curve_name: iodine--diiodomethane curve_x: 1.10 shortname: 3.38.04_1.10_iodine--diiodomethane geometry: NCIA_D442x10:3.38.04_110 reference_value: -2.938 group: Halogens tags: "I-I,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38.04 iodine--diiodomethane 1.25 curve: 3.38.04 curve_name: iodine--diiodomethane curve_x: 1.25 shortname: 3.38.04_1.25_iodine--diiodomethane geometry: NCIA_D442x10:3.38.04_125 reference_value: -1.950 group: Halogens tags: "I-I,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38.04 iodine--diiodomethane 1.50 curve: 3.38.04 curve_name: iodine--diiodomethane curve_x: 1.50 shortname: 3.38.04_1.50_iodine--diiodomethane geometry: NCIA_D442x10:3.38.04_150 reference_value: -0.841 group: Halogens tags: "I-I,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38.04 iodine--diiodomethane 2.00 curve: 3.38.04 curve_name: iodine--diiodomethane curve_x: 2.00 shortname: 3.38.04_2.00_iodine--diiodomethane geometry: NCIA_D442x10:3.38.04_200 reference_value: -0.172 group: Halogens tags: "I-I,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01.01 hydrogen--helium 0.80 curve: 4.01.01 curve_name: hydrogen--helium curve_x: 0.80 shortname: 4.01.01_0.80_hydrogen--helium geometry: NCIA_D442x10:4.01.01_080 reference_value: 0.007 group: NobleGases tags: "H-He,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01.01 hydrogen--helium 0.85 curve: 4.01.01 curve_name: hydrogen--helium curve_x: 0.85 shortname: 4.01.01_0.85_hydrogen--helium geometry: NCIA_D442x10:4.01.01_085 reference_value: -0.018 group: NobleGases tags: "H-He,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01.01 hydrogen--helium 0.90 curve: 4.01.01 curve_name: hydrogen--helium curve_x: 0.90 shortname: 4.01.01_0.90_hydrogen--helium geometry: NCIA_D442x10:4.01.01_090 reference_value: -0.024 group: NobleGases tags: "H-He,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01.01 hydrogen--helium 0.95 curve: 4.01.01 curve_name: hydrogen--helium curve_x: 0.95 shortname: 4.01.01_0.95_hydrogen--helium geometry: NCIA_D442x10:4.01.01_095 reference_value: -0.023 group: NobleGases tags: "H-He,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01.01 hydrogen--helium 1.00 curve: 4.01.01 curve_name: hydrogen--helium curve_x: 1.00 shortname: 4.01.01_1.00_hydrogen--helium geometry: NCIA_D442x10:4.01.01_100 reference_value: -0.020 group: NobleGases tags: "H-He,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01.01 hydrogen--helium 1.05 curve: 4.01.01 curve_name: hydrogen--helium curve_x: 1.05 shortname: 4.01.01_1.05_hydrogen--helium geometry: NCIA_D442x10:4.01.01_105 reference_value: -0.016 group: NobleGases tags: "H-He,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01.01 hydrogen--helium 1.10 curve: 4.01.01 curve_name: hydrogen--helium curve_x: 1.10 shortname: 4.01.01_1.10_hydrogen--helium geometry: NCIA_D442x10:4.01.01_110 reference_value: -0.013 group: NobleGases tags: "H-He,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01.01 hydrogen--helium 1.25 curve: 4.01.01 curve_name: hydrogen--helium curve_x: 1.25 shortname: 4.01.01_1.25_hydrogen--helium geometry: NCIA_D442x10:4.01.01_125 reference_value: -0.006 group: NobleGases tags: "H-He,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01.01 hydrogen--helium 1.50 curve: 4.01.01 curve_name: hydrogen--helium curve_x: 1.50 shortname: 4.01.01_1.50_hydrogen--helium geometry: NCIA_D442x10:4.01.01_150 reference_value: -0.002 group: NobleGases tags: "H-He,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01.01 hydrogen--helium 2.00 curve: 4.01.01 curve_name: hydrogen--helium curve_x: 2.00 shortname: 4.01.01_2.00_hydrogen--helium geometry: NCIA_D442x10:4.01.01_200 reference_value: -0.000 group: NobleGases tags: "H-He,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02.01 hydrogen--neon 0.80 curve: 4.02.01 curve_name: hydrogen--neon curve_x: 0.80 shortname: 4.02.01_0.80_hydrogen--neon geometry: NCIA_D442x10:4.02.01_080 reference_value: 0.262 group: NobleGases tags: "H-Ne,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02.01 hydrogen--neon 0.85 curve: 4.02.01 curve_name: hydrogen--neon curve_x: 0.85 shortname: 4.02.01_0.85_hydrogen--neon geometry: NCIA_D442x10:4.02.01_085 reference_value: 0.071 group: NobleGases tags: "H-Ne,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02.01 hydrogen--neon 0.90 curve: 4.02.01 curve_name: hydrogen--neon curve_x: 0.90 shortname: 4.02.01_0.90_hydrogen--neon geometry: NCIA_D442x10:4.02.01_090 reference_value: -0.015 group: NobleGases tags: "H-Ne,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02.01 hydrogen--neon 0.95 curve: 4.02.01 curve_name: hydrogen--neon curve_x: 0.95 shortname: 4.02.01_0.95_hydrogen--neon geometry: NCIA_D442x10:4.02.01_095 reference_value: -0.048 group: NobleGases tags: "H-Ne,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02.01 hydrogen--neon 1.00 curve: 4.02.01 curve_name: hydrogen--neon curve_x: 1.00 shortname: 4.02.01_1.00_hydrogen--neon geometry: NCIA_D442x10:4.02.01_100 reference_value: -0.056 group: NobleGases tags: "H-Ne,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02.01 hydrogen--neon 1.05 curve: 4.02.01 curve_name: hydrogen--neon curve_x: 1.05 shortname: 4.02.01_1.05_hydrogen--neon geometry: NCIA_D442x10:4.02.01_105 reference_value: -0.053 group: NobleGases tags: "H-Ne,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02.01 hydrogen--neon 1.10 curve: 4.02.01 curve_name: hydrogen--neon curve_x: 1.10 shortname: 4.02.01_1.10_hydrogen--neon geometry: NCIA_D442x10:4.02.01_110 reference_value: -0.046 group: NobleGases tags: "H-Ne,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02.01 hydrogen--neon 1.25 curve: 4.02.01 curve_name: hydrogen--neon curve_x: 1.25 shortname: 4.02.01_1.25_hydrogen--neon geometry: NCIA_D442x10:4.02.01_125 reference_value: -0.025 group: NobleGases tags: "H-Ne,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02.01 hydrogen--neon 1.50 curve: 4.02.01 curve_name: hydrogen--neon curve_x: 1.50 shortname: 4.02.01_1.50_hydrogen--neon geometry: NCIA_D442x10:4.02.01_150 reference_value: -0.008 group: NobleGases tags: "H-Ne,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02.01 hydrogen--neon 2.00 curve: 4.02.01 curve_name: hydrogen--neon curve_x: 2.00 shortname: 4.02.01_2.00_hydrogen--neon geometry: NCIA_D442x10:4.02.01_200 reference_value: -0.001 group: NobleGases tags: "H-Ne,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03.01 hydrogen--argon 0.80 curve: 4.03.01 curve_name: hydrogen--argon curve_x: 0.80 shortname: 4.03.01_0.80_hydrogen--argon geometry: NCIA_D442x10:4.03.01_080 reference_value: 0.470 group: NobleGases tags: "H-Ar,scaling=0.80,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03.01 hydrogen--argon 0.85 curve: 4.03.01 curve_name: hydrogen--argon curve_x: 0.85 shortname: 4.03.01_0.85_hydrogen--argon geometry: NCIA_D442x10:4.03.01_085 reference_value: 0.103 group: NobleGases tags: "H-Ar,scaling=0.85,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03.01 hydrogen--argon 0.90 curve: 4.03.01 curve_name: hydrogen--argon curve_x: 0.90 shortname: 4.03.01_0.90_hydrogen--argon geometry: NCIA_D442x10:4.03.01_090 reference_value: -0.067 group: NobleGases tags: "H-Ar,scaling=0.90,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03.01 hydrogen--argon 0.95 curve: 4.03.01 curve_name: hydrogen--argon curve_x: 0.95 shortname: 4.03.01_0.95_hydrogen--argon geometry: NCIA_D442x10:4.03.01_095 reference_value: -0.134 group: NobleGases tags: "H-Ar,scaling=0.95,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03.01 hydrogen--argon 1.00 curve: 4.03.01 curve_name: hydrogen--argon curve_x: 1.00 shortname: 4.03.01_1.00_hydrogen--argon geometry: NCIA_D442x10:4.03.01_100 reference_value: -0.149 group: NobleGases tags: "H-Ar,scaling=1.00,equilibrium,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03.01 hydrogen--argon 1.05 curve: 4.03.01 curve_name: hydrogen--argon curve_x: 1.05 shortname: 4.03.01_1.05_hydrogen--argon geometry: NCIA_D442x10:4.03.01_105 reference_value: -0.140 group: NobleGases tags: "H-Ar,scaling=1.05,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03.01 hydrogen--argon 1.10 curve: 4.03.01 curve_name: hydrogen--argon curve_x: 1.10 shortname: 4.03.01_1.10_hydrogen--argon geometry: NCIA_D442x10:4.03.01_110 reference_value: -0.122 group: NobleGases tags: "H-Ar,scaling=1.10,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03.01 hydrogen--argon 1.25 curve: 4.03.01 curve_name: hydrogen--argon curve_x: 1.25 shortname: 4.03.01_1.25_hydrogen--argon geometry: NCIA_D442x10:4.03.01_125 reference_value: -0.069 group: NobleGases tags: "H-Ar,scaling=1.25,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03.01 hydrogen--argon 1.50 curve: 4.03.01 curve_name: hydrogen--argon curve_x: 1.50 shortname: 4.03.01_1.50_hydrogen--argon geometry: NCIA_D442x10:4.03.01_150 reference_value: -0.025 group: NobleGases tags: "H-Ar,scaling=1.50,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03.01 hydrogen--argon 2.00 curve: 4.03.01 curve_name: hydrogen--argon curve_x: 2.00 shortname: 4.03.01_2.00_hydrogen--argon geometry: NCIA_D442x10:4.03.01_200 reference_value: -0.004 group: NobleGases tags: "H-Ar,scaling=2.00,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04.01 hydrogen--krypton 0.80 curve: 4.04.01 curve_name: hydrogen--krypton curve_x: 0.80 shortname: 4.04.01_0.80_hydrogen--krypton geometry: NCIA_D442x10:4.04.01_080 reference_value: 0.565 group: NobleGases tags: "H-Kr,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04.01 hydrogen--krypton 0.85 curve: 4.04.01 curve_name: hydrogen--krypton curve_x: 0.85 shortname: 4.04.01_0.85_hydrogen--krypton geometry: NCIA_D442x10:4.04.01_085 reference_value: 0.127 group: NobleGases tags: "H-Kr,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04.01 hydrogen--krypton 0.90 curve: 4.04.01 curve_name: hydrogen--krypton curve_x: 0.90 shortname: 4.04.01_0.90_hydrogen--krypton geometry: NCIA_D442x10:4.04.01_090 reference_value: -0.076 group: NobleGases tags: "H-Kr,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04.01 hydrogen--krypton 0.95 curve: 4.04.01 curve_name: hydrogen--krypton curve_x: 0.95 shortname: 4.04.01_0.95_hydrogen--krypton geometry: NCIA_D442x10:4.04.01_095 reference_value: -0.157 group: NobleGases tags: "H-Kr,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04.01 hydrogen--krypton 1.00 curve: 4.04.01 curve_name: hydrogen--krypton curve_x: 1.00 shortname: 4.04.01_1.00_hydrogen--krypton geometry: NCIA_D442x10:4.04.01_100 reference_value: -0.176 group: NobleGases tags: "H-Kr,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04.01 hydrogen--krypton 1.05 curve: 4.04.01 curve_name: hydrogen--krypton curve_x: 1.05 shortname: 4.04.01_1.05_hydrogen--krypton geometry: NCIA_D442x10:4.04.01_105 reference_value: -0.167 group: NobleGases tags: "H-Kr,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04.01 hydrogen--krypton 1.10 curve: 4.04.01 curve_name: hydrogen--krypton curve_x: 1.10 shortname: 4.04.01_1.10_hydrogen--krypton geometry: NCIA_D442x10:4.04.01_110 reference_value: -0.145 group: NobleGases tags: "H-Kr,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04.01 hydrogen--krypton 1.25 curve: 4.04.01 curve_name: hydrogen--krypton curve_x: 1.25 shortname: 4.04.01_1.25_hydrogen--krypton geometry: NCIA_D442x10:4.04.01_125 reference_value: -0.081 group: NobleGases tags: "H-Kr,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04.01 hydrogen--krypton 1.50 curve: 4.04.01 curve_name: hydrogen--krypton curve_x: 1.50 shortname: 4.04.01_1.50_hydrogen--krypton geometry: NCIA_D442x10:4.04.01_150 reference_value: -0.028 group: NobleGases tags: "H-Kr,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04.01 hydrogen--krypton 2.00 curve: 4.04.01 curve_name: hydrogen--krypton curve_x: 2.00 shortname: 4.04.01_2.00_hydrogen--krypton geometry: NCIA_D442x10:4.04.01_200 reference_value: -0.005 group: NobleGases tags: "H-Kr,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05.01 hydrogen--xenon 0.80 curve: 4.05.01 curve_name: hydrogen--xenon curve_x: 0.80 shortname: 4.05.01_0.80_hydrogen--xenon geometry: NCIA_D442x10:4.05.01_080 reference_value: 0.817 group: NobleGases tags: "H-Xe,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05.01 hydrogen--xenon 0.85 curve: 4.05.01 curve_name: hydrogen--xenon curve_x: 0.85 shortname: 4.05.01_0.85_hydrogen--xenon geometry: NCIA_D442x10:4.05.01_085 reference_value: 0.234 group: NobleGases tags: "H-Xe,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05.01 hydrogen--xenon 0.90 curve: 4.05.01 curve_name: hydrogen--xenon curve_x: 0.90 shortname: 4.05.01_0.90_hydrogen--xenon geometry: NCIA_D442x10:4.05.01_090 reference_value: -0.047 group: NobleGases tags: "H-Xe,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05.01 hydrogen--xenon 0.95 curve: 4.05.01 curve_name: hydrogen--xenon curve_x: 0.95 shortname: 4.05.01_0.95_hydrogen--xenon geometry: NCIA_D442x10:4.05.01_095 reference_value: -0.165 group: NobleGases tags: "H-Xe,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05.01 hydrogen--xenon 1.00 curve: 4.05.01 curve_name: hydrogen--xenon curve_x: 1.00 shortname: 4.05.01_1.00_hydrogen--xenon geometry: NCIA_D442x10:4.05.01_100 reference_value: -0.199 group: NobleGases tags: "H-Xe,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05.01 hydrogen--xenon 1.05 curve: 4.05.01 curve_name: hydrogen--xenon curve_x: 1.05 shortname: 4.05.01_1.05_hydrogen--xenon geometry: NCIA_D442x10:4.05.01_105 reference_value: -0.195 group: NobleGases tags: "H-Xe,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05.01 hydrogen--xenon 1.10 curve: 4.05.01 curve_name: hydrogen--xenon curve_x: 1.10 shortname: 4.05.01_1.10_hydrogen--xenon geometry: NCIA_D442x10:4.05.01_110 reference_value: -0.172 group: NobleGases tags: "H-Xe,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05.01 hydrogen--xenon 1.25 curve: 4.05.01 curve_name: hydrogen--xenon curve_x: 1.25 shortname: 4.05.01_1.25_hydrogen--xenon geometry: NCIA_D442x10:4.05.01_125 reference_value: -0.098 group: NobleGases tags: "H-Xe,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05.01 hydrogen--xenon 1.50 curve: 4.05.01 curve_name: hydrogen--xenon curve_x: 1.50 shortname: 4.05.01_1.50_hydrogen--xenon geometry: NCIA_D442x10:4.05.01_150 reference_value: -0.034 group: NobleGases tags: "H-Xe,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05.01 hydrogen--xenon 2.00 curve: 4.05.01 curve_name: hydrogen--xenon curve_x: 2.00 shortname: 4.05.01_2.00_hydrogen--xenon geometry: NCIA_D442x10:4.05.01_200 reference_value: -0.006 group: NobleGases tags: "H-Xe,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.01 butane--helium 0.80 curve: 4.06.01 curve_name: butane--helium curve_x: 0.80 shortname: 4.06.01_0.80_butane--helium geometry: NCIA_D442x10:4.06.01_080 reference_value: 0.167 group: NobleGases tags: "C-He,C1-He,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.01 butane--helium 0.85 curve: 4.06.01 curve_name: butane--helium curve_x: 0.85 shortname: 4.06.01_0.85_butane--helium geometry: NCIA_D442x10:4.06.01_085 reference_value: -0.042 group: NobleGases tags: "C-He,C1-He,scaling=0.85" - 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!ruby/object:ProtocolDataset::DataSetItem name: 4.06.11 butadyine--helium 1.00 curve: 4.06.11 curve_name: butadyine--helium curve_x: 1.00 shortname: 4.06.11_1.00_butadyine--helium geometry: NCIA_D442x10:4.06.11_100 reference_value: -0.124 group: NobleGases tags: "C-He,C3-He,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.11 butadyine--helium 1.05 curve: 4.06.11 curve_name: butadyine--helium curve_x: 1.05 shortname: 4.06.11_1.05_butadyine--helium geometry: NCIA_D442x10:4.06.11_105 reference_value: -0.115 group: NobleGases tags: "C-He,C3-He,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.11 butadyine--helium 1.10 curve: 4.06.11 curve_name: butadyine--helium curve_x: 1.10 shortname: 4.06.11_1.10_butadyine--helium geometry: NCIA_D442x10:4.06.11_110 reference_value: -0.100 group: NobleGases tags: "C-He,C3-He,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.11 butadyine--helium 1.25 curve: 4.06.11 curve_name: butadyine--helium curve_x: 1.25 shortname: 4.06.11_1.25_butadyine--helium geometry: NCIA_D442x10:4.06.11_125 reference_value: -0.055 group: NobleGases tags: "C-He,C3-He,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.11 butadyine--helium 1.50 curve: 4.06.11 curve_name: butadyine--helium curve_x: 1.50 shortname: 4.06.11_1.50_butadyine--helium geometry: NCIA_D442x10:4.06.11_150 reference_value: -0.019 group: NobleGases tags: "C-He,C3-He,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.11 butadyine--helium 2.00 curve: 4.06.11 curve_name: butadyine--helium curve_x: 2.00 shortname: 4.06.11_2.00_butadyine--helium geometry: NCIA_D442x10:4.06.11_200 reference_value: -0.003 group: NobleGases tags: "C-He,C3-He,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.02 pentane--neon 0.80 curve: 4.07.02 curve_name: pentane--neon curve_x: 0.80 shortname: 4.07.02_0.80_pentane--neon geometry: NCIA_D442x10:4.07.02_080 reference_value: 0.520 group: NobleGases tags: "C-Ne,C1-Ne,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.02 pentane--neon 0.85 curve: 4.07.02 curve_name: pentane--neon curve_x: 0.85 shortname: 4.07.02_0.85_pentane--neon geometry: NCIA_D442x10:4.07.02_085 reference_value: -0.005 group: NobleGases tags: "C-Ne,C1-Ne,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.02 pentane--neon 0.90 curve: 4.07.02 curve_name: pentane--neon curve_x: 0.90 shortname: 4.07.02_0.90_pentane--neon geometry: NCIA_D442x10:4.07.02_090 reference_value: -0.259 group: NobleGases tags: "C-Ne,C1-Ne,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.02 pentane--neon 0.95 curve: 4.07.02 curve_name: pentane--neon curve_x: 0.95 shortname: 4.07.02_0.95_pentane--neon geometry: NCIA_D442x10:4.07.02_095 reference_value: -0.362 group: NobleGases tags: "C-Ne,C1-Ne,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.02 pentane--neon 1.00 curve: 4.07.02 curve_name: pentane--neon curve_x: 1.00 shortname: 4.07.02_1.00_pentane--neon geometry: NCIA_D442x10:4.07.02_100 reference_value: -0.383 group: NobleGases tags: "C-Ne,C1-Ne,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.02 pentane--neon 1.05 curve: 4.07.02 curve_name: pentane--neon curve_x: 1.05 shortname: 4.07.02_1.05_pentane--neon geometry: NCIA_D442x10:4.07.02_105 reference_value: -0.363 group: NobleGases tags: "C-Ne,C1-Ne,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.02 pentane--neon 1.10 curve: 4.07.02 curve_name: pentane--neon curve_x: 1.10 shortname: 4.07.02_1.10_pentane--neon geometry: NCIA_D442x10:4.07.02_110 reference_value: -0.327 group: NobleGases tags: "C-Ne,C1-Ne,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.02 pentane--neon 1.25 curve: 4.07.02 curve_name: pentane--neon curve_x: 1.25 shortname: 4.07.02_1.25_pentane--neon geometry: NCIA_D442x10:4.07.02_125 reference_value: -0.205 group: NobleGases tags: "C-Ne,C1-Ne,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.02 pentane--neon 1.50 curve: 4.07.02 curve_name: pentane--neon curve_x: 1.50 shortname: 4.07.02_1.50_pentane--neon geometry: NCIA_D442x10:4.07.02_150 reference_value: -0.086 group: NobleGases tags: "C-Ne,C1-Ne,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.02 pentane--neon 2.00 curve: 4.07.02 curve_name: pentane--neon curve_x: 2.00 shortname: 4.07.02_2.00_pentane--neon geometry: NCIA_D442x10:4.07.02_200 reference_value: -0.019 group: NobleGases tags: "C-Ne,C1-Ne,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.04 propene--neon 0.80 curve: 4.07.04 curve_name: propene--neon curve_x: 0.80 shortname: 4.07.04_0.80_propene--neon geometry: NCIA_D442x10:4.07.04_080 reference_value: 0.446 group: NobleGases tags: "C-Ne,C2-Ne,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.04 propene--neon 0.85 curve: 4.07.04 curve_name: propene--neon curve_x: 0.85 shortname: 4.07.04_0.85_propene--neon geometry: NCIA_D442x10:4.07.04_085 reference_value: 0.040 group: NobleGases tags: "C-Ne,C2-Ne,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.04 propene--neon 0.90 curve: 4.07.04 curve_name: propene--neon curve_x: 0.90 shortname: 4.07.04_0.90_propene--neon geometry: NCIA_D442x10:4.07.04_090 reference_value: -0.157 group: NobleGases tags: "C-Ne,C2-Ne,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.04 propene--neon 0.95 curve: 4.07.04 curve_name: propene--neon curve_x: 0.95 shortname: 4.07.04_0.95_propene--neon geometry: NCIA_D442x10:4.07.04_095 reference_value: -0.238 group: NobleGases tags: "C-Ne,C2-Ne,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.04 propene--neon 1.00 curve: 4.07.04 curve_name: propene--neon curve_x: 1.00 shortname: 4.07.04_1.00_propene--neon geometry: NCIA_D442x10:4.07.04_100 reference_value: -0.258 group: NobleGases tags: "C-Ne,C2-Ne,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.04 propene--neon 1.05 curve: 4.07.04 curve_name: propene--neon curve_x: 1.05 shortname: 4.07.04_1.05_propene--neon geometry: NCIA_D442x10:4.07.04_105 reference_value: -0.246 group: NobleGases tags: "C-Ne,C2-Ne,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.04 propene--neon 1.10 curve: 4.07.04 curve_name: propene--neon curve_x: 1.10 shortname: 4.07.04_1.10_propene--neon geometry: NCIA_D442x10:4.07.04_110 reference_value: -0.221 group: NobleGases tags: "C-Ne,C2-Ne,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.04 propene--neon 1.25 curve: 4.07.04 curve_name: propene--neon curve_x: 1.25 shortname: 4.07.04_1.25_propene--neon geometry: NCIA_D442x10:4.07.04_125 reference_value: -0.137 group: NobleGases tags: "C-Ne,C2-Ne,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.04 propene--neon 1.50 curve: 4.07.04 curve_name: propene--neon curve_x: 1.50 shortname: 4.07.04_1.50_propene--neon geometry: NCIA_D442x10:4.07.04_150 reference_value: -0.054 group: NobleGases tags: "C-Ne,C2-Ne,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.04 propene--neon 2.00 curve: 4.07.04 curve_name: propene--neon curve_x: 2.00 shortname: 4.07.04_2.00_propene--neon geometry: NCIA_D442x10:4.07.04_200 reference_value: -0.011 group: NobleGases tags: "C-Ne,C2-Ne,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.05 toluene--neon 0.80 curve: 4.07.05 curve_name: toluene--neon curve_x: 0.80 shortname: 4.07.05_0.80_toluene--neon geometry: NCIA_D442x10:4.07.05_080 reference_value: 1.431 group: NobleGases tags: "C-Ne,C0-Ne,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.05 toluene--neon 0.85 curve: 4.07.05 curve_name: toluene--neon curve_x: 0.85 shortname: 4.07.05_0.85_toluene--neon geometry: NCIA_D442x10:4.07.05_085 reference_value: 0.302 group: NobleGases tags: "C-Ne,C0-Ne,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.05 toluene--neon 0.90 curve: 4.07.05 curve_name: toluene--neon curve_x: 0.90 shortname: 4.07.05_0.90_toluene--neon geometry: NCIA_D442x10:4.07.05_090 reference_value: -0.216 group: NobleGases tags: "C-Ne,C0-Ne,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.05 toluene--neon 0.95 curve: 4.07.05 curve_name: toluene--neon curve_x: 0.95 shortname: 4.07.05_0.95_toluene--neon geometry: NCIA_D442x10:4.07.05_095 reference_value: -0.416 group: NobleGases tags: "C-Ne,C0-Ne,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.05 toluene--neon 1.00 curve: 4.07.05 curve_name: toluene--neon curve_x: 1.00 shortname: 4.07.05_1.00_toluene--neon geometry: NCIA_D442x10:4.07.05_100 reference_value: -0.459 group: NobleGases tags: "C-Ne,C0-Ne,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.05 toluene--neon 1.05 curve: 4.07.05 curve_name: toluene--neon curve_x: 1.05 shortname: 4.07.05_1.05_toluene--neon geometry: NCIA_D442x10:4.07.05_105 reference_value: -0.433 group: NobleGases tags: "C-Ne,C0-Ne,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.05 toluene--neon 1.10 curve: 4.07.05 curve_name: toluene--neon curve_x: 1.10 shortname: 4.07.05_1.10_toluene--neon geometry: NCIA_D442x10:4.07.05_110 reference_value: -0.379 group: NobleGases tags: "C-Ne,C0-Ne,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.05 toluene--neon 1.25 curve: 4.07.05 curve_name: toluene--neon curve_x: 1.25 shortname: 4.07.05_1.25_toluene--neon geometry: NCIA_D442x10:4.07.05_125 reference_value: -0.215 group: NobleGases tags: "C-Ne,C0-Ne,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.05 toluene--neon 1.50 curve: 4.07.05 curve_name: toluene--neon curve_x: 1.50 shortname: 4.07.05_1.50_toluene--neon geometry: NCIA_D442x10:4.07.05_150 reference_value: -0.075 group: NobleGases tags: "C-Ne,C0-Ne,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.05 toluene--neon 2.00 curve: 4.07.05 curve_name: toluene--neon curve_x: 2.00 shortname: 4.07.05_2.00_toluene--neon geometry: NCIA_D442x10:4.07.05_200 reference_value: -0.013 group: NobleGases tags: "C-Ne,C0-Ne,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.08 cyclopentane--neon 0.80 curve: 4.07.08 curve_name: cyclopentane--neon curve_x: 0.80 shortname: 4.07.08_0.80_cyclopentane--neon geometry: NCIA_D442x10:4.07.08_080 reference_value: 0.605 group: NobleGases tags: "C-Ne,C1c-Ne,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.08 cyclopentane--neon 0.85 curve: 4.07.08 curve_name: cyclopentane--neon curve_x: 0.85 shortname: 4.07.08_0.85_cyclopentane--neon geometry: NCIA_D442x10:4.07.08_085 reference_value: 0.053 group: NobleGases tags: "C-Ne,C1c-Ne,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.08 cyclopentane--neon 0.90 curve: 4.07.08 curve_name: cyclopentane--neon curve_x: 0.90 shortname: 4.07.08_0.90_cyclopentane--neon geometry: NCIA_D442x10:4.07.08_090 reference_value: -0.197 group: NobleGases tags: "C-Ne,C1c-Ne,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.08 cyclopentane--neon 0.95 curve: 4.07.08 curve_name: cyclopentane--neon curve_x: 0.95 shortname: 4.07.08_0.95_cyclopentane--neon geometry: NCIA_D442x10:4.07.08_095 reference_value: -0.290 group: NobleGases tags: "C-Ne,C1c-Ne,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.08 cyclopentane--neon 1.00 curve: 4.07.08 curve_name: cyclopentane--neon curve_x: 1.00 shortname: 4.07.08_1.00_cyclopentane--neon geometry: NCIA_D442x10:4.07.08_100 reference_value: -0.303 group: NobleGases tags: "C-Ne,C1c-Ne,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.08 cyclopentane--neon 1.05 curve: 4.07.08 curve_name: cyclopentane--neon curve_x: 1.05 shortname: 4.07.08_1.05_cyclopentane--neon geometry: NCIA_D442x10:4.07.08_105 reference_value: -0.280 group: NobleGases tags: "C-Ne,C1c-Ne,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.08 cyclopentane--neon 1.10 curve: 4.07.08 curve_name: cyclopentane--neon curve_x: 1.10 shortname: 4.07.08_1.10_cyclopentane--neon geometry: NCIA_D442x10:4.07.08_110 reference_value: -0.244 group: NobleGases tags: "C-Ne,C1c-Ne,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.08 cyclopentane--neon 1.25 curve: 4.07.08 curve_name: cyclopentane--neon curve_x: 1.25 shortname: 4.07.08_1.25_cyclopentane--neon geometry: NCIA_D442x10:4.07.08_125 reference_value: -0.140 group: NobleGases tags: "C-Ne,C1c-Ne,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.08 cyclopentane--neon 1.50 curve: 4.07.08 curve_name: cyclopentane--neon curve_x: 1.50 shortname: 4.07.08_1.50_cyclopentane--neon geometry: NCIA_D442x10:4.07.08_150 reference_value: -0.054 group: NobleGases tags: "C-Ne,C1c-Ne,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.08 cyclopentane--neon 2.00 curve: 4.07.08 curve_name: cyclopentane--neon curve_x: 2.00 shortname: 4.07.08_2.00_cyclopentane--neon geometry: NCIA_D442x10:4.07.08_200 reference_value: -0.011 group: NobleGases tags: "C-Ne,C1c-Ne,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.09 neohexane--neon 0.80 curve: 4.07.09 curve_name: neohexane--neon curve_x: 0.80 shortname: 4.07.09_0.80_neohexane--neon geometry: NCIA_D442x10:4.07.09_080 reference_value: 0.425 group: NobleGases tags: "C-Ne,C1n-Ne,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.09 neohexane--neon 0.85 curve: 4.07.09 curve_name: neohexane--neon curve_x: 0.85 shortname: 4.07.09_0.85_neohexane--neon geometry: NCIA_D442x10:4.07.09_085 reference_value: -0.023 group: NobleGases tags: "C-Ne,C1n-Ne,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.09 neohexane--neon 0.90 curve: 4.07.09 curve_name: neohexane--neon curve_x: 0.90 shortname: 4.07.09_0.90_neohexane--neon geometry: NCIA_D442x10:4.07.09_090 reference_value: -0.250 group: NobleGases tags: "C-Ne,C1n-Ne,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.09 neohexane--neon 0.95 curve: 4.07.09 curve_name: neohexane--neon curve_x: 0.95 shortname: 4.07.09_0.95_neohexane--neon geometry: NCIA_D442x10:4.07.09_095 reference_value: -0.347 group: NobleGases tags: "C-Ne,C1n-Ne,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.09 neohexane--neon 1.00 curve: 4.07.09 curve_name: neohexane--neon curve_x: 1.00 shortname: 4.07.09_1.00_neohexane--neon geometry: NCIA_D442x10:4.07.09_100 reference_value: -0.370 group: NobleGases tags: "C-Ne,C1n-Ne,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.09 neohexane--neon 1.05 curve: 4.07.09 curve_name: neohexane--neon curve_x: 1.05 shortname: 4.07.09_1.05_neohexane--neon geometry: NCIA_D442x10:4.07.09_105 reference_value: -0.355 group: NobleGases tags: "C-Ne,C1n-Ne,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.09 neohexane--neon 1.10 curve: 4.07.09 curve_name: neohexane--neon curve_x: 1.10 shortname: 4.07.09_1.10_neohexane--neon geometry: NCIA_D442x10:4.07.09_110 reference_value: -0.321 group: NobleGases tags: "C-Ne,C1n-Ne,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.09 neohexane--neon 1.25 curve: 4.07.09 curve_name: neohexane--neon curve_x: 1.25 shortname: 4.07.09_1.25_neohexane--neon geometry: NCIA_D442x10:4.07.09_125 reference_value: -0.205 group: NobleGases tags: "C-Ne,C1n-Ne,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.09 neohexane--neon 1.50 curve: 4.07.09 curve_name: neohexane--neon curve_x: 1.50 shortname: 4.07.09_1.50_neohexane--neon geometry: NCIA_D442x10:4.07.09_150 reference_value: -0.086 group: NobleGases tags: "C-Ne,C1n-Ne,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.09 neohexane--neon 2.00 curve: 4.07.09 curve_name: neohexane--neon curve_x: 2.00 shortname: 4.07.09_2.00_neohexane--neon geometry: NCIA_D442x10:4.07.09_200 reference_value: -0.018 group: NobleGases tags: "C-Ne,C1n-Ne,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.12 propyne--neon 0.80 curve: 4.07.12 curve_name: propyne--neon curve_x: 0.80 shortname: 4.07.12_0.80_propyne--neon geometry: NCIA_D442x10:4.07.12_080 reference_value: 0.410 group: NobleGases tags: "C-Ne,C3-Ne,scaling=0.80,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.12 propyne--neon 0.85 curve: 4.07.12 curve_name: propyne--neon curve_x: 0.85 shortname: 4.07.12_0.85_propyne--neon geometry: NCIA_D442x10:4.07.12_085 reference_value: 0.018 group: NobleGases tags: "C-Ne,C3-Ne,scaling=0.85,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.12 propyne--neon 0.90 curve: 4.07.12 curve_name: propyne--neon curve_x: 0.90 shortname: 4.07.12_0.90_propyne--neon geometry: NCIA_D442x10:4.07.12_090 reference_value: -0.173 group: NobleGases tags: "C-Ne,C3-Ne,scaling=0.90,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.12 propyne--neon 0.95 curve: 4.07.12 curve_name: propyne--neon curve_x: 0.95 shortname: 4.07.12_0.95_propyne--neon geometry: NCIA_D442x10:4.07.12_095 reference_value: -0.250 group: NobleGases tags: "C-Ne,C3-Ne,scaling=0.95,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.12 propyne--neon 1.00 curve: 4.07.12 curve_name: propyne--neon curve_x: 1.00 shortname: 4.07.12_1.00_propyne--neon geometry: NCIA_D442x10:4.07.12_100 reference_value: -0.266 group: NobleGases tags: "C-Ne,C3-Ne,scaling=1.00,equilibrium,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.12 propyne--neon 1.05 curve: 4.07.12 curve_name: propyne--neon curve_x: 1.05 shortname: 4.07.12_1.05_propyne--neon geometry: NCIA_D442x10:4.07.12_105 reference_value: -0.253 group: NobleGases tags: "C-Ne,C3-Ne,scaling=1.05,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.12 propyne--neon 1.10 curve: 4.07.12 curve_name: propyne--neon curve_x: 1.10 shortname: 4.07.12_1.10_propyne--neon geometry: NCIA_D442x10:4.07.12_110 reference_value: -0.226 group: NobleGases tags: "C-Ne,C3-Ne,scaling=1.10,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.12 propyne--neon 1.25 curve: 4.07.12 curve_name: propyne--neon curve_x: 1.25 shortname: 4.07.12_1.25_propyne--neon geometry: NCIA_D442x10:4.07.12_125 reference_value: -0.140 group: NobleGases tags: "C-Ne,C3-Ne,scaling=1.25,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.12 propyne--neon 1.50 curve: 4.07.12 curve_name: propyne--neon curve_x: 1.50 shortname: 4.07.12_1.50_propyne--neon geometry: NCIA_D442x10:4.07.12_150 reference_value: -0.056 group: NobleGases tags: "C-Ne,C3-Ne,scaling=1.50,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.12 propyne--neon 2.00 curve: 4.07.12 curve_name: propyne--neon curve_x: 2.00 shortname: 4.07.12_2.00_propyne--neon geometry: NCIA_D442x10:4.07.12_200 reference_value: -0.011 group: NobleGases tags: "C-Ne,C3-Ne,scaling=2.00,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.01 butadinene--argon 0.80 curve: 4.08.01 curve_name: butadinene--argon curve_x: 0.80 shortname: 4.08.01_0.80_butadinene--argon geometry: NCIA_D442x10:4.08.01_080 reference_value: 1.145 group: NobleGases tags: "C-Ar,C2-Ar,scaling=0.80,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.01 butadinene--argon 0.85 curve: 4.08.01 curve_name: butadinene--argon curve_x: 0.85 shortname: 4.08.01_0.85_butadinene--argon geometry: NCIA_D442x10:4.08.01_085 reference_value: 0.014 group: NobleGases tags: "C-Ar,C2-Ar,scaling=0.85,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.01 butadinene--argon 0.90 curve: 4.08.01 curve_name: butadinene--argon curve_x: 0.90 shortname: 4.08.01_0.90_butadinene--argon geometry: NCIA_D442x10:4.08.01_090 reference_value: -0.522 group: NobleGases tags: "C-Ar,C2-Ar,scaling=0.90,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.01 butadinene--argon 0.95 curve: 4.08.01 curve_name: butadinene--argon curve_x: 0.95 shortname: 4.08.01_0.95_butadinene--argon geometry: NCIA_D442x10:4.08.01_095 reference_value: -0.727 group: NobleGases tags: "C-Ar,C2-Ar,scaling=0.95,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.01 butadinene--argon 1.00 curve: 4.08.01 curve_name: butadinene--argon curve_x: 1.00 shortname: 4.08.01_1.00_butadinene--argon geometry: NCIA_D442x10:4.08.01_100 reference_value: -0.761 group: NobleGases tags: "C-Ar,C2-Ar,scaling=1.00,equilibrium,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.01 butadinene--argon 1.05 curve: 4.08.01 curve_name: butadinene--argon curve_x: 1.05 shortname: 4.08.01_1.05_butadinene--argon geometry: NCIA_D442x10:4.08.01_105 reference_value: -0.711 group: NobleGases tags: "C-Ar,C2-Ar,scaling=1.05,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.01 butadinene--argon 1.10 curve: 4.08.01 curve_name: butadinene--argon curve_x: 1.10 shortname: 4.08.01_1.10_butadinene--argon geometry: NCIA_D442x10:4.08.01_110 reference_value: -0.626 group: NobleGases tags: "C-Ar,C2-Ar,scaling=1.10,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.01 butadinene--argon 1.25 curve: 4.08.01 curve_name: butadinene--argon curve_x: 1.25 shortname: 4.08.01_1.25_butadinene--argon geometry: NCIA_D442x10:4.08.01_125 reference_value: -0.373 group: NobleGases tags: "C-Ar,C2-Ar,scaling=1.25,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.01 butadinene--argon 1.50 curve: 4.08.01 curve_name: butadinene--argon curve_x: 1.50 shortname: 4.08.01_1.50_butadinene--argon geometry: NCIA_D442x10:4.08.01_150 reference_value: -0.143 group: NobleGases tags: "C-Ar,C2-Ar,scaling=1.50,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.01 butadinene--argon 2.00 curve: 4.08.01 curve_name: butadinene--argon curve_x: 2.00 shortname: 4.08.01_2.00_butadinene--argon geometry: NCIA_D442x10:4.08.01_200 reference_value: -0.027 group: NobleGases tags: "C-Ar,C2-Ar,scaling=2.00,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.03 benzene--argon 0.80 curve: 4.08.03 curve_name: benzene--argon curve_x: 0.80 shortname: 4.08.03_0.80_benzene--argon geometry: NCIA_D442x10:4.08.03_080 reference_value: 3.233 group: NobleGases tags: "C-Ar,C0-Ar,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.03 benzene--argon 0.85 curve: 4.08.03 curve_name: benzene--argon curve_x: 0.85 shortname: 4.08.03_0.85_benzene--argon geometry: NCIA_D442x10:4.08.03_085 reference_value: 0.542 group: NobleGases tags: "C-Ar,C0-Ar,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.03 benzene--argon 0.90 curve: 4.08.03 curve_name: benzene--argon curve_x: 0.90 shortname: 4.08.03_0.90_benzene--argon geometry: NCIA_D442x10:4.08.03_090 reference_value: -0.671 group: NobleGases tags: "C-Ar,C0-Ar,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.03 benzene--argon 0.95 curve: 4.08.03 curve_name: benzene--argon curve_x: 0.95 shortname: 4.08.03_0.95_benzene--argon geometry: NCIA_D442x10:4.08.03_095 reference_value: -1.113 group: NobleGases tags: "C-Ar,C0-Ar,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.03 benzene--argon 1.00 curve: 4.08.03 curve_name: benzene--argon curve_x: 1.00 shortname: 4.08.03_1.00_benzene--argon geometry: NCIA_D442x10:4.08.03_100 reference_value: -1.179 group: NobleGases tags: "C-Ar,C0-Ar,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.03 benzene--argon 1.05 curve: 4.08.03 curve_name: benzene--argon curve_x: 1.05 shortname: 4.08.03_1.05_benzene--argon geometry: NCIA_D442x10:4.08.03_105 reference_value: -1.080 group: NobleGases tags: "C-Ar,C0-Ar,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.03 benzene--argon 1.10 curve: 4.08.03 curve_name: benzene--argon curve_x: 1.10 shortname: 4.08.03_1.10_benzene--argon geometry: NCIA_D442x10:4.08.03_110 reference_value: -0.925 group: NobleGases tags: "C-Ar,C0-Ar,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.03 benzene--argon 1.25 curve: 4.08.03 curve_name: benzene--argon curve_x: 1.25 shortname: 4.08.03_1.25_benzene--argon geometry: NCIA_D442x10:4.08.03_125 reference_value: -0.497 group: NobleGases tags: "C-Ar,C0-Ar,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.03 benzene--argon 1.50 curve: 4.08.03 curve_name: benzene--argon curve_x: 1.50 shortname: 4.08.03_1.50_benzene--argon geometry: NCIA_D442x10:4.08.03_150 reference_value: -0.164 group: NobleGases tags: "C-Ar,C0-Ar,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.03 benzene--argon 2.00 curve: 4.08.03 curve_name: benzene--argon curve_x: 2.00 shortname: 4.08.03_2.00_benzene--argon geometry: NCIA_D442x10:4.08.03_200 reference_value: -0.026 group: NobleGases tags: "C-Ar,C0-Ar,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.06 isopentane--argon 0.80 curve: 4.08.06 curve_name: isopentane--argon curve_x: 0.80 shortname: 4.08.06_0.80_isopentane--argon geometry: NCIA_D442x10:4.08.06_080 reference_value: 0.743 group: NobleGases tags: "C-Ar,C1-Ar,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.06 isopentane--argon 0.85 curve: 4.08.06 curve_name: isopentane--argon curve_x: 0.85 shortname: 4.08.06_0.85_isopentane--argon geometry: NCIA_D442x10:4.08.06_085 reference_value: -0.092 group: NobleGases tags: "C-Ar,C1-Ar,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.06 isopentane--argon 0.90 curve: 4.08.06 curve_name: isopentane--argon curve_x: 0.90 shortname: 4.08.06_0.90_isopentane--argon geometry: NCIA_D442x10:4.08.06_090 reference_value: -0.518 group: NobleGases tags: "C-Ar,C1-Ar,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.06 isopentane--argon 0.95 curve: 4.08.06 curve_name: isopentane--argon curve_x: 0.95 shortname: 4.08.06_0.95_isopentane--argon geometry: NCIA_D442x10:4.08.06_095 reference_value: -0.701 group: NobleGases tags: "C-Ar,C1-Ar,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.06 isopentane--argon 1.00 curve: 4.08.06 curve_name: isopentane--argon curve_x: 1.00 shortname: 4.08.06_1.00_isopentane--argon geometry: NCIA_D442x10:4.08.06_100 reference_value: -0.742 group: NobleGases tags: "C-Ar,C1-Ar,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.06 isopentane--argon 1.05 curve: 4.08.06 curve_name: isopentane--argon curve_x: 1.05 shortname: 4.08.06_1.05_isopentane--argon geometry: NCIA_D442x10:4.08.06_105 reference_value: -0.710 group: NobleGases tags: "C-Ar,C1-Ar,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.06 isopentane--argon 1.10 curve: 4.08.06 curve_name: isopentane--argon curve_x: 1.10 shortname: 4.08.06_1.10_isopentane--argon geometry: NCIA_D442x10:4.08.06_110 reference_value: -0.642 group: NobleGases tags: "C-Ar,C1-Ar,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.06 isopentane--argon 1.25 curve: 4.08.06 curve_name: isopentane--argon curve_x: 1.25 shortname: 4.08.06_1.25_isopentane--argon geometry: NCIA_D442x10:4.08.06_125 reference_value: -0.407 group: NobleGases tags: "C-Ar,C1-Ar,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.06 isopentane--argon 1.50 curve: 4.08.06 curve_name: isopentane--argon curve_x: 1.50 shortname: 4.08.06_1.50_isopentane--argon geometry: NCIA_D442x10:4.08.06_150 reference_value: -0.167 group: NobleGases tags: "C-Ar,C1-Ar,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.06 isopentane--argon 2.00 curve: 4.08.06 curve_name: isopentane--argon curve_x: 2.00 shortname: 4.08.06_2.00_isopentane--argon geometry: NCIA_D442x10:4.08.06_200 reference_value: -0.035 group: NobleGases tags: "C-Ar,C1-Ar,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.07 cyclopentane--argon 0.80 curve: 4.08.07 curve_name: cyclopentane--argon curve_x: 0.80 shortname: 4.08.07_0.80_cyclopentane--argon geometry: NCIA_D442x10:4.08.07_080 reference_value: 0.916 group: NobleGases tags: "C-Ar,C1c-Ar,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.07 cyclopentane--argon 0.85 curve: 4.08.07 curve_name: cyclopentane--argon curve_x: 0.85 shortname: 4.08.07_0.85_cyclopentane--argon geometry: NCIA_D442x10:4.08.07_085 reference_value: -0.088 group: NobleGases tags: "C-Ar,C1c-Ar,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.07 cyclopentane--argon 0.90 curve: 4.08.07 curve_name: cyclopentane--argon curve_x: 0.90 shortname: 4.08.07_0.90_cyclopentane--argon geometry: NCIA_D442x10:4.08.07_090 reference_value: -0.547 group: NobleGases tags: "C-Ar,C1c-Ar,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.07 cyclopentane--argon 0.95 curve: 4.08.07 curve_name: cyclopentane--argon curve_x: 0.95 shortname: 4.08.07_0.95_cyclopentane--argon geometry: NCIA_D442x10:4.08.07_095 reference_value: -0.711 group: NobleGases tags: "C-Ar,C1c-Ar,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.07 cyclopentane--argon 1.00 curve: 4.08.07 curve_name: cyclopentane--argon curve_x: 1.00 shortname: 4.08.07_1.00_cyclopentane--argon geometry: NCIA_D442x10:4.08.07_100 reference_value: -0.724 group: NobleGases tags: "C-Ar,C1c-Ar,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.07 cyclopentane--argon 1.05 curve: 4.08.07 curve_name: cyclopentane--argon curve_x: 1.05 shortname: 4.08.07_1.05_cyclopentane--argon geometry: NCIA_D442x10:4.08.07_105 reference_value: -0.665 group: NobleGases tags: "C-Ar,C1c-Ar,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.07 cyclopentane--argon 1.10 curve: 4.08.07 curve_name: cyclopentane--argon curve_x: 1.10 shortname: 4.08.07_1.10_cyclopentane--argon geometry: NCIA_D442x10:4.08.07_110 reference_value: -0.580 group: NobleGases tags: "C-Ar,C1c-Ar,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.07 cyclopentane--argon 1.25 curve: 4.08.07 curve_name: cyclopentane--argon curve_x: 1.25 shortname: 4.08.07_1.25_cyclopentane--argon geometry: NCIA_D442x10:4.08.07_125 reference_value: -0.338 group: NobleGases tags: "C-Ar,C1c-Ar,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.07 cyclopentane--argon 1.50 curve: 4.08.07 curve_name: cyclopentane--argon curve_x: 1.50 shortname: 4.08.07_1.50_cyclopentane--argon geometry: NCIA_D442x10:4.08.07_150 reference_value: -0.129 group: NobleGases tags: "C-Ar,C1c-Ar,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.07 cyclopentane--argon 2.00 curve: 4.08.07 curve_name: cyclopentane--argon curve_x: 2.00 shortname: 4.08.07_2.00_cyclopentane--argon geometry: NCIA_D442x10:4.08.07_200 reference_value: -0.026 group: NobleGases tags: "C-Ar,C1c-Ar,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.09 neopentane--argon 0.80 curve: 4.08.09 curve_name: neopentane--argon curve_x: 0.80 shortname: 4.08.09_0.80_neopentane--argon geometry: NCIA_D442x10:4.08.09_080 reference_value: 0.802 group: NobleGases tags: "C-Ar,C1n-Ar,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.09 neopentane--argon 0.85 curve: 4.08.09 curve_name: neopentane--argon curve_x: 0.85 shortname: 4.08.09_0.85_neopentane--argon geometry: NCIA_D442x10:4.08.09_085 reference_value: -0.069 group: NobleGases tags: "C-Ar,C1n-Ar,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.09 neopentane--argon 0.90 curve: 4.08.09 curve_name: neopentane--argon curve_x: 0.90 shortname: 4.08.09_0.90_neopentane--argon geometry: NCIA_D442x10:4.08.09_090 reference_value: -0.511 group: NobleGases tags: "C-Ar,C1n-Ar,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.09 neopentane--argon 0.95 curve: 4.08.09 curve_name: neopentane--argon curve_x: 0.95 shortname: 4.08.09_0.95_neopentane--argon geometry: NCIA_D442x10:4.08.09_095 reference_value: -0.697 group: NobleGases tags: "C-Ar,C1n-Ar,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.09 neopentane--argon 1.00 curve: 4.08.09 curve_name: neopentane--argon curve_x: 1.00 shortname: 4.08.09_1.00_neopentane--argon geometry: NCIA_D442x10:4.08.09_100 reference_value: -0.738 group: NobleGases tags: "C-Ar,C1n-Ar,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.09 neopentane--argon 1.05 curve: 4.08.09 curve_name: neopentane--argon curve_x: 1.05 shortname: 4.08.09_1.05_neopentane--argon geometry: NCIA_D442x10:4.08.09_105 reference_value: -0.703 group: NobleGases tags: "C-Ar,C1n-Ar,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.09 neopentane--argon 1.10 curve: 4.08.09 curve_name: neopentane--argon curve_x: 1.10 shortname: 4.08.09_1.10_neopentane--argon geometry: NCIA_D442x10:4.08.09_110 reference_value: -0.633 group: NobleGases tags: "C-Ar,C1n-Ar,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.09 neopentane--argon 1.25 curve: 4.08.09 curve_name: neopentane--argon curve_x: 1.25 shortname: 4.08.09_1.25_neopentane--argon geometry: NCIA_D442x10:4.08.09_125 reference_value: -0.394 group: NobleGases tags: "C-Ar,C1n-Ar,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.09 neopentane--argon 1.50 curve: 4.08.09 curve_name: neopentane--argon curve_x: 1.50 shortname: 4.08.09_1.50_neopentane--argon geometry: NCIA_D442x10:4.08.09_150 reference_value: -0.159 group: NobleGases tags: "C-Ar,C1n-Ar,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.09 neopentane--argon 2.00 curve: 4.08.09 curve_name: neopentane--argon curve_x: 2.00 shortname: 4.08.09_2.00_neopentane--argon geometry: NCIA_D442x10:4.08.09_200 reference_value: -0.033 group: NobleGases tags: "C-Ar,C1n-Ar,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.12 propyne--argon 0.80 curve: 4.08.12 curve_name: propyne--argon curve_x: 0.80 shortname: 4.08.12_0.80_propyne--argon geometry: NCIA_D442x10:4.08.12_080 reference_value: 0.665 group: NobleGases tags: "C-Ar,C3-Ar,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.12 propyne--argon 0.85 curve: 4.08.12 curve_name: propyne--argon curve_x: 0.85 shortname: 4.08.12_0.85_propyne--argon geometry: NCIA_D442x10:4.08.12_085 reference_value: 0.085 group: NobleGases tags: "C-Ar,C3-Ar,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.12 propyne--argon 0.90 curve: 4.08.12 curve_name: propyne--argon curve_x: 0.90 shortname: 4.08.12_0.90_propyne--argon geometry: NCIA_D442x10:4.08.12_090 reference_value: -0.195 group: NobleGases tags: "C-Ar,C3-Ar,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.12 propyne--argon 0.95 curve: 4.08.12 curve_name: propyne--argon curve_x: 0.95 shortname: 4.08.12_0.95_propyne--argon geometry: NCIA_D442x10:4.08.12_095 reference_value: -0.307 group: NobleGases tags: "C-Ar,C3-Ar,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.12 propyne--argon 1.00 curve: 4.08.12 curve_name: propyne--argon curve_x: 1.00 shortname: 4.08.12_1.00_propyne--argon geometry: NCIA_D442x10:4.08.12_100 reference_value: -0.332 group: NobleGases tags: "C-Ar,C3-Ar,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.12 propyne--argon 1.05 curve: 4.08.12 curve_name: propyne--argon curve_x: 1.05 shortname: 4.08.12_1.05_propyne--argon geometry: NCIA_D442x10:4.08.12_105 reference_value: -0.315 group: NobleGases tags: "C-Ar,C3-Ar,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.12 propyne--argon 1.10 curve: 4.08.12 curve_name: propyne--argon curve_x: 1.10 shortname: 4.08.12_1.10_propyne--argon geometry: NCIA_D442x10:4.08.12_110 reference_value: -0.281 group: NobleGases tags: "C-Ar,C3-Ar,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.12 propyne--argon 1.25 curve: 4.08.12 curve_name: propyne--argon curve_x: 1.25 shortname: 4.08.12_1.25_propyne--argon geometry: NCIA_D442x10:4.08.12_125 reference_value: -0.170 group: NobleGases tags: "C-Ar,C3-Ar,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.12 propyne--argon 1.50 curve: 4.08.12 curve_name: propyne--argon curve_x: 1.50 shortname: 4.08.12_1.50_propyne--argon geometry: NCIA_D442x10:4.08.12_150 reference_value: -0.067 group: NobleGases tags: "C-Ar,C3-Ar,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.12 propyne--argon 2.00 curve: 4.08.12 curve_name: propyne--argon curve_x: 2.00 shortname: 4.08.12_2.00_propyne--argon geometry: NCIA_D442x10:4.08.12_200 reference_value: -0.015 group: NobleGases tags: "C-Ar,C3-Ar,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.01 23dimethylbutane--krypton 0.80 curve: 4.09.01 curve_name: 23dimethylbutane--krypton curve_x: 0.80 shortname: 4.09.01_0.80_23dimethylbutane--krypton geometry: NCIA_D442x10:4.09.01_080 reference_value: 1.020 group: NobleGases tags: "C-Kr,C1-Kr,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.01 23dimethylbutane--krypton 0.85 curve: 4.09.01 curve_name: 23dimethylbutane--krypton curve_x: 0.85 shortname: 4.09.01_0.85_23dimethylbutane--krypton geometry: NCIA_D442x10:4.09.01_085 reference_value: -0.087 group: NobleGases tags: "C-Kr,C1-Kr,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.01 23dimethylbutane--krypton 0.90 curve: 4.09.01 curve_name: 23dimethylbutane--krypton curve_x: 0.90 shortname: 4.09.01_0.90_23dimethylbutane--krypton geometry: NCIA_D442x10:4.09.01_090 reference_value: -0.662 group: NobleGases tags: "C-Kr,C1-Kr,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.01 23dimethylbutane--krypton 0.95 curve: 4.09.01 curve_name: 23dimethylbutane--krypton curve_x: 0.95 shortname: 4.09.01_0.95_23dimethylbutane--krypton geometry: NCIA_D442x10:4.09.01_095 reference_value: -0.916 group: NobleGases tags: "C-Kr,C1-Kr,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.01 23dimethylbutane--krypton 1.00 curve: 4.09.01 curve_name: 23dimethylbutane--krypton curve_x: 1.00 shortname: 4.09.01_1.00_23dimethylbutane--krypton geometry: NCIA_D442x10:4.09.01_100 reference_value: -0.984 group: NobleGases tags: "C-Kr,C1-Kr,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.01 23dimethylbutane--krypton 1.05 curve: 4.09.01 curve_name: 23dimethylbutane--krypton curve_x: 1.05 shortname: 4.09.01_1.05_23dimethylbutane--krypton geometry: NCIA_D442x10:4.09.01_105 reference_value: -0.950 group: NobleGases tags: "C-Kr,C1-Kr,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.01 23dimethylbutane--krypton 1.10 curve: 4.09.01 curve_name: 23dimethylbutane--krypton curve_x: 1.10 shortname: 4.09.01_1.10_23dimethylbutane--krypton geometry: NCIA_D442x10:4.09.01_110 reference_value: -0.867 group: NobleGases tags: "C-Kr,C1-Kr,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.01 23dimethylbutane--krypton 1.25 curve: 4.09.01 curve_name: 23dimethylbutane--krypton curve_x: 1.25 shortname: 4.09.01_1.25_23dimethylbutane--krypton geometry: NCIA_D442x10:4.09.01_125 reference_value: -0.562 group: NobleGases tags: "C-Kr,C1-Kr,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.01 23dimethylbutane--krypton 1.50 curve: 4.09.01 curve_name: 23dimethylbutane--krypton curve_x: 1.50 shortname: 4.09.01_1.50_23dimethylbutane--krypton geometry: NCIA_D442x10:4.09.01_150 reference_value: -0.236 group: NobleGases tags: "C-Kr,C1-Kr,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.01 23dimethylbutane--krypton 2.00 curve: 4.09.01 curve_name: 23dimethylbutane--krypton curve_x: 2.00 shortname: 4.09.01_2.00_23dimethylbutane--krypton geometry: NCIA_D442x10:4.09.01_200 reference_value: -0.051 group: NobleGases tags: "C-Kr,C1-Kr,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.04 nonbornadiene--krypton 0.80 curve: 4.09.04 curve_name: nonbornadiene--krypton curve_x: 0.80 shortname: 4.09.04_0.80_nonbornadiene--krypton geometry: NCIA_D442x10:4.09.04_080 reference_value: 1.493 group: NobleGases tags: "C-Kr,C2-Kr,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.04 nonbornadiene--krypton 0.85 curve: 4.09.04 curve_name: nonbornadiene--krypton curve_x: 0.85 shortname: 4.09.04_0.85_nonbornadiene--krypton geometry: NCIA_D442x10:4.09.04_085 reference_value: -0.017 group: NobleGases tags: "C-Kr,C2-Kr,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.04 nonbornadiene--krypton 0.90 curve: 4.09.04 curve_name: nonbornadiene--krypton curve_x: 0.90 shortname: 4.09.04_0.90_nonbornadiene--krypton geometry: NCIA_D442x10:4.09.04_090 reference_value: -0.763 group: NobleGases tags: "C-Kr,C2-Kr,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.04 nonbornadiene--krypton 0.95 curve: 4.09.04 curve_name: nonbornadiene--krypton curve_x: 0.95 shortname: 4.09.04_0.95_nonbornadiene--krypton geometry: NCIA_D442x10:4.09.04_095 reference_value: -1.067 group: NobleGases tags: "C-Kr,C2-Kr,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.04 nonbornadiene--krypton 1.00 curve: 4.09.04 curve_name: nonbornadiene--krypton curve_x: 1.00 shortname: 4.09.04_1.00_nonbornadiene--krypton geometry: NCIA_D442x10:4.09.04_100 reference_value: -1.127 group: NobleGases tags: "C-Kr,C2-Kr,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.04 nonbornadiene--krypton 1.05 curve: 4.09.04 curve_name: nonbornadiene--krypton curve_x: 1.05 shortname: 4.09.04_1.05_nonbornadiene--krypton geometry: NCIA_D442x10:4.09.04_105 reference_value: -1.065 group: NobleGases tags: "C-Kr,C2-Kr,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.04 nonbornadiene--krypton 1.10 curve: 4.09.04 curve_name: nonbornadiene--krypton curve_x: 1.10 shortname: 4.09.04_1.10_nonbornadiene--krypton geometry: NCIA_D442x10:4.09.04_110 reference_value: -0.948 group: NobleGases tags: "C-Kr,C2-Kr,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.04 nonbornadiene--krypton 1.25 curve: 4.09.04 curve_name: nonbornadiene--krypton curve_x: 1.25 shortname: 4.09.04_1.25_nonbornadiene--krypton geometry: NCIA_D442x10:4.09.04_125 reference_value: -0.574 group: NobleGases tags: "C-Kr,C2-Kr,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.04 nonbornadiene--krypton 1.50 curve: 4.09.04 curve_name: nonbornadiene--krypton curve_x: 1.50 shortname: 4.09.04_1.50_nonbornadiene--krypton geometry: NCIA_D442x10:4.09.04_150 reference_value: -0.220 group: NobleGases tags: "C-Kr,C2-Kr,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.04 nonbornadiene--krypton 2.00 curve: 4.09.04 curve_name: nonbornadiene--krypton curve_x: 2.00 shortname: 4.09.04_2.00_nonbornadiene--krypton geometry: NCIA_D442x10:4.09.04_200 reference_value: -0.042 group: NobleGases tags: "C-Kr,C2-Kr,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.06 naphthalene--krypton 0.80 curve: 4.09.06 curve_name: naphthalene--krypton curve_x: 0.80 shortname: 4.09.06_0.80_naphthalene--krypton geometry: NCIA_D442x10:4.09.06_080 reference_value: 3.715 group: NobleGases tags: "C-Kr,C0-Kr,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.06 naphthalene--krypton 0.85 curve: 4.09.06 curve_name: naphthalene--krypton curve_x: 0.85 shortname: 4.09.06_0.85_naphthalene--krypton geometry: NCIA_D442x10:4.09.06_085 reference_value: 0.359 group: NobleGases tags: "C-Kr,C0-Kr,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.06 naphthalene--krypton 0.90 curve: 4.09.06 curve_name: naphthalene--krypton curve_x: 0.90 shortname: 4.09.06_0.90_naphthalene--krypton geometry: NCIA_D442x10:4.09.06_090 reference_value: -1.215 group: NobleGases tags: "C-Kr,C0-Kr,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.06 naphthalene--krypton 0.95 curve: 4.09.06 curve_name: naphthalene--krypton curve_x: 0.95 shortname: 4.09.06_0.95_naphthalene--krypton geometry: NCIA_D442x10:4.09.06_095 reference_value: -1.817 group: NobleGases tags: "C-Kr,C0-Kr,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.06 naphthalene--krypton 1.00 curve: 4.09.06 curve_name: naphthalene--krypton curve_x: 1.00 shortname: 4.09.06_1.00_naphthalene--krypton geometry: NCIA_D442x10:4.09.06_100 reference_value: -1.918 group: NobleGases tags: "C-Kr,C0-Kr,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.06 naphthalene--krypton 1.05 curve: 4.09.06 curve_name: naphthalene--krypton curve_x: 1.05 shortname: 4.09.06_1.05_naphthalene--krypton geometry: NCIA_D442x10:4.09.06_105 reference_value: -1.786 group: NobleGases tags: "C-Kr,C0-Kr,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.06 naphthalene--krypton 1.10 curve: 4.09.06 curve_name: naphthalene--krypton curve_x: 1.10 shortname: 4.09.06_1.10_naphthalene--krypton geometry: NCIA_D442x10:4.09.06_110 reference_value: -1.562 group: NobleGases tags: "C-Kr,C0-Kr,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.06 naphthalene--krypton 1.25 curve: 4.09.06 curve_name: naphthalene--krypton curve_x: 1.25 shortname: 4.09.06_1.25_naphthalene--krypton geometry: NCIA_D442x10:4.09.06_125 reference_value: -0.899 group: NobleGases tags: "C-Kr,C0-Kr,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.06 naphthalene--krypton 1.50 curve: 4.09.06 curve_name: naphthalene--krypton curve_x: 1.50 shortname: 4.09.06_1.50_naphthalene--krypton geometry: NCIA_D442x10:4.09.06_150 reference_value: -0.327 group: NobleGases tags: "C-Kr,C0-Kr,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.06 naphthalene--krypton 2.00 curve: 4.09.06 curve_name: naphthalene--krypton curve_x: 2.00 shortname: 4.09.06_2.00_naphthalene--krypton geometry: NCIA_D442x10:4.09.06_200 reference_value: -0.060 group: NobleGases tags: "C-Kr,C0-Kr,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.07 cyclohexane--krypton 0.80 curve: 4.09.07 curve_name: cyclohexane--krypton curve_x: 0.80 shortname: 4.09.07_0.80_cyclohexane--krypton geometry: NCIA_D442x10:4.09.07_080 reference_value: 1.170 group: NobleGases tags: "C-Kr,C1c-Kr,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.07 cyclohexane--krypton 0.85 curve: 4.09.07 curve_name: cyclohexane--krypton curve_x: 0.85 shortname: 4.09.07_0.85_cyclohexane--krypton geometry: NCIA_D442x10:4.09.07_085 reference_value: -0.015 group: NobleGases tags: "C-Kr,C1c-Kr,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.07 cyclohexane--krypton 0.90 curve: 4.09.07 curve_name: cyclohexane--krypton curve_x: 0.90 shortname: 4.09.07_0.90_cyclohexane--krypton geometry: NCIA_D442x10:4.09.07_090 reference_value: -0.634 group: NobleGases tags: "C-Kr,C1c-Kr,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.07 cyclohexane--krypton 0.95 curve: 4.09.07 curve_name: cyclohexane--krypton curve_x: 0.95 shortname: 4.09.07_0.95_cyclohexane--krypton geometry: NCIA_D442x10:4.09.07_095 reference_value: -0.909 group: NobleGases tags: "C-Kr,C1c-Kr,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.07 cyclohexane--krypton 1.00 curve: 4.09.07 curve_name: cyclohexane--krypton curve_x: 1.00 shortname: 4.09.07_1.00_cyclohexane--krypton geometry: NCIA_D442x10:4.09.07_100 reference_value: -0.984 group: NobleGases tags: "C-Kr,C1c-Kr,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.07 cyclohexane--krypton 1.05 curve: 4.09.07 curve_name: cyclohexane--krypton curve_x: 1.05 shortname: 4.09.07_1.05_cyclohexane--krypton geometry: NCIA_D442x10:4.09.07_105 reference_value: -0.951 group: NobleGases tags: "C-Kr,C1c-Kr,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.07 cyclohexane--krypton 1.10 curve: 4.09.07 curve_name: cyclohexane--krypton curve_x: 1.10 shortname: 4.09.07_1.10_cyclohexane--krypton geometry: NCIA_D442x10:4.09.07_110 reference_value: -0.865 group: NobleGases tags: "C-Kr,C1c-Kr,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.07 cyclohexane--krypton 1.25 curve: 4.09.07 curve_name: cyclohexane--krypton curve_x: 1.25 shortname: 4.09.07_1.25_cyclohexane--krypton geometry: NCIA_D442x10:4.09.07_125 reference_value: -0.551 group: NobleGases tags: "C-Kr,C1c-Kr,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.07 cyclohexane--krypton 1.50 curve: 4.09.07 curve_name: cyclohexane--krypton curve_x: 1.50 shortname: 4.09.07_1.50_cyclohexane--krypton geometry: NCIA_D442x10:4.09.07_150 reference_value: -0.227 group: NobleGases tags: "C-Kr,C1c-Kr,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.07 cyclohexane--krypton 2.00 curve: 4.09.07 curve_name: cyclohexane--krypton curve_x: 2.00 shortname: 4.09.07_2.00_cyclohexane--krypton geometry: NCIA_D442x10:4.09.07_200 reference_value: -0.047 group: NobleGases tags: "C-Kr,C1c-Kr,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.10 neohexane--krypton 0.80 curve: 4.09.10 curve_name: neohexane--krypton curve_x: 0.80 shortname: 4.09.10_0.80_neohexane--krypton geometry: NCIA_D442x10:4.09.10_080 reference_value: 1.080 group: NobleGases tags: "C-Kr,C1n-Kr,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.10 neohexane--krypton 0.85 curve: 4.09.10 curve_name: neohexane--krypton curve_x: 0.85 shortname: 4.09.10_0.85_neohexane--krypton geometry: NCIA_D442x10:4.09.10_085 reference_value: -0.057 group: NobleGases tags: "C-Kr,C1n-Kr,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.10 neohexane--krypton 0.90 curve: 4.09.10 curve_name: neohexane--krypton curve_x: 0.90 shortname: 4.09.10_0.90_neohexane--krypton geometry: NCIA_D442x10:4.09.10_090 reference_value: -0.643 group: NobleGases tags: "C-Kr,C1n-Kr,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.10 neohexane--krypton 0.95 curve: 4.09.10 curve_name: neohexane--krypton curve_x: 0.95 shortname: 4.09.10_0.95_neohexane--krypton geometry: NCIA_D442x10:4.09.10_095 reference_value: -0.898 group: NobleGases tags: "C-Kr,C1n-Kr,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.10 neohexane--krypton 1.00 curve: 4.09.10 curve_name: neohexane--krypton curve_x: 1.00 shortname: 4.09.10_1.00_neohexane--krypton geometry: NCIA_D442x10:4.09.10_100 reference_value: -0.964 group: NobleGases tags: "C-Kr,C1n-Kr,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.10 neohexane--krypton 1.05 curve: 4.09.10 curve_name: neohexane--krypton curve_x: 1.05 shortname: 4.09.10_1.05_neohexane--krypton geometry: NCIA_D442x10:4.09.10_105 reference_value: -0.928 group: NobleGases tags: "C-Kr,C1n-Kr,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.10 neohexane--krypton 1.10 curve: 4.09.10 curve_name: neohexane--krypton curve_x: 1.10 shortname: 4.09.10_1.10_neohexane--krypton geometry: NCIA_D442x10:4.09.10_110 reference_value: -0.843 group: NobleGases tags: "C-Kr,C1n-Kr,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.10 neohexane--krypton 1.25 curve: 4.09.10 curve_name: neohexane--krypton curve_x: 1.25 shortname: 4.09.10_1.25_neohexane--krypton geometry: NCIA_D442x10:4.09.10_125 reference_value: -0.538 group: NobleGases tags: "C-Kr,C1n-Kr,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.10 neohexane--krypton 1.50 curve: 4.09.10 curve_name: neohexane--krypton curve_x: 1.50 shortname: 4.09.10_1.50_neohexane--krypton geometry: NCIA_D442x10:4.09.10_150 reference_value: -0.223 group: NobleGases tags: "C-Kr,C1n-Kr,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.10 neohexane--krypton 2.00 curve: 4.09.10 curve_name: neohexane--krypton curve_x: 2.00 shortname: 4.09.10_2.00_neohexane--krypton geometry: NCIA_D442x10:4.09.10_200 reference_value: -0.047 group: NobleGases tags: "C-Kr,C1n-Kr,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.12 butadyine--krypton 0.80 curve: 4.09.12 curve_name: butadyine--krypton curve_x: 0.80 shortname: 4.09.12_0.80_butadyine--krypton geometry: NCIA_D442x10:4.09.12_080 reference_value: 2.330 group: NobleGases tags: "C-Kr,C3-Kr,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.12 butadyine--krypton 0.85 curve: 4.09.12 curve_name: butadyine--krypton curve_x: 0.85 shortname: 4.09.12_0.85_butadyine--krypton geometry: NCIA_D442x10:4.09.12_085 reference_value: 0.386 group: NobleGases tags: "C-Kr,C3-Kr,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.12 butadyine--krypton 0.90 curve: 4.09.12 curve_name: butadyine--krypton curve_x: 0.90 shortname: 4.09.12_0.90_butadyine--krypton geometry: NCIA_D442x10:4.09.12_090 reference_value: -0.486 group: NobleGases tags: "C-Kr,C3-Kr,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.12 butadyine--krypton 0.95 curve: 4.09.12 curve_name: butadyine--krypton curve_x: 0.95 shortname: 4.09.12_0.95_butadyine--krypton geometry: NCIA_D442x10:4.09.12_095 reference_value: -0.803 group: NobleGases tags: "C-Kr,C3-Kr,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.12 butadyine--krypton 1.00 curve: 4.09.12 curve_name: butadyine--krypton curve_x: 1.00 shortname: 4.09.12_1.00_butadyine--krypton geometry: NCIA_D442x10:4.09.12_100 reference_value: -0.849 group: NobleGases tags: "C-Kr,C3-Kr,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.12 butadyine--krypton 1.05 curve: 4.09.12 curve_name: butadyine--krypton curve_x: 1.05 shortname: 4.09.12_1.05_butadyine--krypton geometry: NCIA_D442x10:4.09.12_105 reference_value: -0.778 group: NobleGases tags: "C-Kr,C3-Kr,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.12 butadyine--krypton 1.10 curve: 4.09.12 curve_name: butadyine--krypton curve_x: 1.10 shortname: 4.09.12_1.10_butadyine--krypton geometry: NCIA_D442x10:4.09.12_110 reference_value: -0.666 group: NobleGases tags: "C-Kr,C3-Kr,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.12 butadyine--krypton 1.25 curve: 4.09.12 curve_name: butadyine--krypton curve_x: 1.25 shortname: 4.09.12_1.25_butadyine--krypton geometry: NCIA_D442x10:4.09.12_125 reference_value: -0.358 group: NobleGases tags: "C-Kr,C3-Kr,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.12 butadyine--krypton 1.50 curve: 4.09.12 curve_name: butadyine--krypton curve_x: 1.50 shortname: 4.09.12_1.50_butadyine--krypton geometry: NCIA_D442x10:4.09.12_150 reference_value: -0.121 group: NobleGases tags: "C-Kr,C3-Kr,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.12 butadyine--krypton 2.00 curve: 4.09.12 curve_name: butadyine--krypton curve_x: 2.00 shortname: 4.09.12_2.00_butadyine--krypton geometry: NCIA_D442x10:4.09.12_200 reference_value: -0.021 group: NobleGases tags: "C-Kr,C3-Kr,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.02 propane--xenon 0.80 curve: 4.10.02 curve_name: propane--xenon curve_x: 0.80 shortname: 4.10.02_0.80_propane--xenon geometry: NCIA_D442x10:4.10.02_080 reference_value: 1.926 group: NobleGases tags: "C-Xe,C1-Xe,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.02 propane--xenon 0.85 curve: 4.10.02 curve_name: propane--xenon curve_x: 0.85 shortname: 4.10.02_0.85_propane--xenon geometry: NCIA_D442x10:4.10.02_085 reference_value: 0.134 group: NobleGases tags: "C-Xe,C1-Xe,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.02 propane--xenon 0.90 curve: 4.10.02 curve_name: propane--xenon curve_x: 0.90 shortname: 4.10.02_0.90_propane--xenon geometry: NCIA_D442x10:4.10.02_090 reference_value: -0.746 group: NobleGases tags: "C-Xe,C1-Xe,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.02 propane--xenon 0.95 curve: 4.10.02 curve_name: propane--xenon curve_x: 0.95 shortname: 4.10.02_0.95_propane--xenon geometry: NCIA_D442x10:4.10.02_095 reference_value: -1.107 group: NobleGases tags: "C-Xe,C1-Xe,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.02 propane--xenon 1.00 curve: 4.10.02 curve_name: propane--xenon curve_x: 1.00 shortname: 4.10.02_1.00_propane--xenon geometry: NCIA_D442x10:4.10.02_100 reference_value: -1.185 group: NobleGases tags: "C-Xe,C1-Xe,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.02 propane--xenon 1.05 curve: 4.10.02 curve_name: propane--xenon curve_x: 1.05 shortname: 4.10.02_1.05_propane--xenon geometry: NCIA_D442x10:4.10.02_105 reference_value: -1.123 group: NobleGases tags: "C-Xe,C1-Xe,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.02 propane--xenon 1.10 curve: 4.10.02 curve_name: propane--xenon curve_x: 1.10 shortname: 4.10.02_1.10_propane--xenon geometry: NCIA_D442x10:4.10.02_110 reference_value: -0.998 group: NobleGases tags: "C-Xe,C1-Xe,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.02 propane--xenon 1.25 curve: 4.10.02 curve_name: propane--xenon curve_x: 1.25 shortname: 4.10.02_1.25_propane--xenon geometry: NCIA_D442x10:4.10.02_125 reference_value: -0.598 group: NobleGases tags: "C-Xe,C1-Xe,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.02 propane--xenon 1.50 curve: 4.10.02 curve_name: propane--xenon curve_x: 1.50 shortname: 4.10.02_1.50_propane--xenon geometry: NCIA_D442x10:4.10.02_150 reference_value: -0.226 group: NobleGases tags: "C-Xe,C1-Xe,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.02 propane--xenon 2.00 curve: 4.10.02 curve_name: propane--xenon curve_x: 2.00 shortname: 4.10.02_2.00_propane--xenon geometry: NCIA_D442x10:4.10.02_200 reference_value: -0.043 group: NobleGases tags: "C-Xe,C1-Xe,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.03 benzene--xenon 0.80 curve: 4.10.03 curve_name: benzene--xenon curve_x: 0.80 shortname: 4.10.03_0.80_benzene--xenon geometry: NCIA_D442x10:4.10.03_080 reference_value: 5.614 group: NobleGases tags: "C-Xe,C0-Xe,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.03 benzene--xenon 0.85 curve: 4.10.03 curve_name: benzene--xenon curve_x: 0.85 shortname: 4.10.03_0.85_benzene--xenon geometry: NCIA_D442x10:4.10.03_085 reference_value: 1.126 group: NobleGases tags: "C-Xe,C0-Xe,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.03 benzene--xenon 0.90 curve: 4.10.03 curve_name: benzene--xenon curve_x: 0.90 shortname: 4.10.03_0.90_benzene--xenon geometry: NCIA_D442x10:4.10.03_090 reference_value: -0.942 group: NobleGases tags: "C-Xe,C0-Xe,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.03 benzene--xenon 0.95 curve: 4.10.03 curve_name: benzene--xenon curve_x: 0.95 shortname: 4.10.03_0.95_benzene--xenon geometry: NCIA_D442x10:4.10.03_095 reference_value: -1.727 group: NobleGases tags: "C-Xe,C0-Xe,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.03 benzene--xenon 1.00 curve: 4.10.03 curve_name: benzene--xenon curve_x: 1.00 shortname: 4.10.03_1.00_benzene--xenon geometry: NCIA_D442x10:4.10.03_100 reference_value: -1.874 group: NobleGases tags: "C-Xe,C0-Xe,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.03 benzene--xenon 1.05 curve: 4.10.03 curve_name: benzene--xenon curve_x: 1.05 shortname: 4.10.03_1.05_benzene--xenon geometry: NCIA_D442x10:4.10.03_105 reference_value: -1.736 group: NobleGases tags: "C-Xe,C0-Xe,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.03 benzene--xenon 1.10 curve: 4.10.03 curve_name: benzene--xenon curve_x: 1.10 shortname: 4.10.03_1.10_benzene--xenon geometry: NCIA_D442x10:4.10.03_110 reference_value: -1.494 group: NobleGases tags: "C-Xe,C0-Xe,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.03 benzene--xenon 1.25 curve: 4.10.03 curve_name: benzene--xenon curve_x: 1.25 shortname: 4.10.03_1.25_benzene--xenon geometry: NCIA_D442x10:4.10.03_125 reference_value: -0.802 group: NobleGases tags: "C-Xe,C0-Xe,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.03 benzene--xenon 1.50 curve: 4.10.03 curve_name: benzene--xenon curve_x: 1.50 shortname: 4.10.03_1.50_benzene--xenon geometry: NCIA_D442x10:4.10.03_150 reference_value: -0.260 group: NobleGases tags: "C-Xe,C0-Xe,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.03 benzene--xenon 2.00 curve: 4.10.03 curve_name: benzene--xenon curve_x: 2.00 shortname: 4.10.03_2.00_benzene--xenon geometry: NCIA_D442x10:4.10.03_200 reference_value: -0.041 group: NobleGases tags: "C-Xe,C0-Xe,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.06 cyclopentane--xenon 0.80 curve: 4.10.06 curve_name: cyclopentane--xenon curve_x: 0.80 shortname: 4.10.06_0.80_cyclopentane--xenon geometry: NCIA_D442x10:4.10.06_080 reference_value: 2.101 group: NobleGases tags: "C-Xe,C1c-Xe,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.06 cyclopentane--xenon 0.85 curve: 4.10.06 curve_name: cyclopentane--xenon curve_x: 0.85 shortname: 4.10.06_0.85_cyclopentane--xenon geometry: NCIA_D442x10:4.10.06_085 reference_value: -0.036 group: NobleGases tags: "C-Xe,C1c-Xe,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.06 cyclopentane--xenon 0.90 curve: 4.10.06 curve_name: cyclopentane--xenon curve_x: 0.90 shortname: 4.10.06_0.90_cyclopentane--xenon geometry: NCIA_D442x10:4.10.06_090 reference_value: -1.104 group: NobleGases tags: "C-Xe,C1c-Xe,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.06 cyclopentane--xenon 0.95 curve: 4.10.06 curve_name: cyclopentane--xenon curve_x: 0.95 shortname: 4.10.06_0.95_cyclopentane--xenon geometry: NCIA_D442x10:4.10.06_095 reference_value: -1.544 group: NobleGases tags: "C-Xe,C1c-Xe,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.06 cyclopentane--xenon 1.00 curve: 4.10.06 curve_name: cyclopentane--xenon curve_x: 1.00 shortname: 4.10.06_1.00_cyclopentane--xenon geometry: NCIA_D442x10:4.10.06_100 reference_value: -1.634 group: NobleGases tags: "C-Xe,C1c-Xe,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.06 cyclopentane--xenon 1.05 curve: 4.10.06 curve_name: cyclopentane--xenon curve_x: 1.05 shortname: 4.10.06_1.05_cyclopentane--xenon geometry: NCIA_D442x10:4.10.06_105 reference_value: -1.546 group: NobleGases tags: "C-Xe,C1c-Xe,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.06 cyclopentane--xenon 1.10 curve: 4.10.06 curve_name: cyclopentane--xenon curve_x: 1.10 shortname: 4.10.06_1.10_cyclopentane--xenon geometry: NCIA_D442x10:4.10.06_110 reference_value: -1.378 group: NobleGases tags: "C-Xe,C1c-Xe,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.06 cyclopentane--xenon 1.25 curve: 4.10.06 curve_name: cyclopentane--xenon curve_x: 1.25 shortname: 4.10.06_1.25_cyclopentane--xenon geometry: NCIA_D442x10:4.10.06_125 reference_value: -0.833 group: NobleGases tags: "C-Xe,C1c-Xe,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.06 cyclopentane--xenon 1.50 curve: 4.10.06 curve_name: cyclopentane--xenon curve_x: 1.50 shortname: 4.10.06_1.50_cyclopentane--xenon geometry: NCIA_D442x10:4.10.06_150 reference_value: -0.319 group: NobleGases tags: "C-Xe,C1c-Xe,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.06 cyclopentane--xenon 2.00 curve: 4.10.06 curve_name: cyclopentane--xenon curve_x: 2.00 shortname: 4.10.06_2.00_cyclopentane--xenon geometry: NCIA_D442x10:4.10.06_200 reference_value: -0.061 group: NobleGases tags: "C-Xe,C1c-Xe,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.07 neopentane--xenon 0.80 curve: 4.10.07 curve_name: neopentane--xenon curve_x: 0.80 shortname: 4.10.07_0.80_neopentane--xenon geometry: NCIA_D442x10:4.10.07_080 reference_value: 1.778 group: NobleGases tags: "C-Xe,C1n-Xe,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.07 neopentane--xenon 0.85 curve: 4.10.07 curve_name: neopentane--xenon curve_x: 0.85 shortname: 4.10.07_0.85_neopentane--xenon geometry: NCIA_D442x10:4.10.07_085 reference_value: 0.206 group: NobleGases tags: "C-Xe,C1n-Xe,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.07 neopentane--xenon 0.90 curve: 4.10.07 curve_name: neopentane--xenon curve_x: 0.90 shortname: 4.10.07_0.90_neopentane--xenon geometry: NCIA_D442x10:4.10.07_090 reference_value: -0.616 group: NobleGases tags: "C-Xe,C1n-Xe,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.07 neopentane--xenon 0.95 curve: 4.10.07 curve_name: neopentane--xenon curve_x: 0.95 shortname: 4.10.07_0.95_neopentane--xenon geometry: NCIA_D442x10:4.10.07_095 reference_value: -0.986 group: NobleGases tags: "C-Xe,C1n-Xe,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.07 neopentane--xenon 1.00 curve: 4.10.07 curve_name: neopentane--xenon curve_x: 1.00 shortname: 4.10.07_1.00_neopentane--xenon geometry: NCIA_D442x10:4.10.07_100 reference_value: -1.097 group: NobleGases tags: "C-Xe,C1n-Xe,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.07 neopentane--xenon 1.05 curve: 4.10.07 curve_name: neopentane--xenon curve_x: 1.05 shortname: 4.10.07_1.05_neopentane--xenon geometry: NCIA_D442x10:4.10.07_105 reference_value: -1.070 group: NobleGases tags: "C-Xe,C1n-Xe,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.07 neopentane--xenon 1.10 curve: 4.10.07 curve_name: neopentane--xenon curve_x: 1.10 shortname: 4.10.07_1.10_neopentane--xenon geometry: NCIA_D442x10:4.10.07_110 reference_value: -0.975 group: NobleGases tags: "C-Xe,C1n-Xe,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.07 neopentane--xenon 1.25 curve: 4.10.07 curve_name: neopentane--xenon curve_x: 1.25 shortname: 4.10.07_1.25_neopentane--xenon geometry: NCIA_D442x10:4.10.07_125 reference_value: -0.616 group: NobleGases tags: "C-Xe,C1n-Xe,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.07 neopentane--xenon 1.50 curve: 4.10.07 curve_name: neopentane--xenon curve_x: 1.50 shortname: 4.10.07_1.50_neopentane--xenon geometry: NCIA_D442x10:4.10.07_150 reference_value: -0.247 group: NobleGases tags: "C-Xe,C1n-Xe,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.07 neopentane--xenon 2.00 curve: 4.10.07 curve_name: neopentane--xenon curve_x: 2.00 shortname: 4.10.07_2.00_neopentane--xenon geometry: NCIA_D442x10:4.10.07_200 reference_value: -0.050 group: NobleGases tags: "C-Xe,C1n-Xe,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.08 cyclopentadiene--xenon 0.80 curve: 4.10.08 curve_name: cyclopentadiene--xenon curve_x: 0.80 shortname: 4.10.08_0.80_cyclopentadiene--xenon geometry: NCIA_D442x10:4.10.08_080 reference_value: 2.403 group: NobleGases tags: "C-Xe,C2-Xe,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.08 cyclopentadiene--xenon 0.85 curve: 4.10.08 curve_name: cyclopentadiene--xenon curve_x: 0.85 shortname: 4.10.08_0.85_cyclopentadiene--xenon geometry: NCIA_D442x10:4.10.08_085 reference_value: -0.006 group: NobleGases tags: "C-Xe,C2-Xe,scaling=0.85" - 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!ruby/object:ProtocolDataset::DataSetItem name: 4.10.11 ethyne--xenon 0.80 curve: 4.10.11 curve_name: ethyne--xenon curve_x: 0.80 shortname: 4.10.11_0.80_ethyne--xenon geometry: NCIA_D442x10:4.10.11_080 reference_value: 1.877 group: NobleGases tags: "C-Xe,C3-Xe,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.11 ethyne--xenon 0.85 curve: 4.10.11 curve_name: ethyne--xenon curve_x: 0.85 shortname: 4.10.11_0.85_ethyne--xenon geometry: NCIA_D442x10:4.10.11_085 reference_value: 0.449 group: NobleGases tags: "C-Xe,C3-Xe,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.11 ethyne--xenon 0.90 curve: 4.10.11 curve_name: ethyne--xenon curve_x: 0.90 shortname: 4.10.11_0.90_ethyne--xenon geometry: NCIA_D442x10:4.10.11_090 reference_value: -0.219 group: NobleGases tags: "C-Xe,C3-Xe,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.11 ethyne--xenon 0.95 curve: 4.10.11 curve_name: ethyne--xenon curve_x: 0.95 shortname: 4.10.11_0.95_ethyne--xenon geometry: NCIA_D442x10:4.10.11_095 reference_value: -0.483 group: NobleGases tags: "C-Xe,C3-Xe,scaling=0.95" - 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!ruby/object:ProtocolDataset::DataSetItem name: 4.11.01 135triazine--helium 0.90 curve: 4.11.01 curve_name: 135triazine--helium curve_x: 0.90 shortname: 4.11.01_0.90_135triazine--helium geometry: NCIA_D442x10:4.11.01_090 reference_value: -0.224 group: NobleGases tags: "N-He,N0-He,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.01 135triazine--helium 0.95 curve: 4.11.01 curve_name: 135triazine--helium curve_x: 0.95 shortname: 4.11.01_0.95_135triazine--helium geometry: NCIA_D442x10:4.11.01_095 reference_value: -0.288 group: NobleGases tags: "N-He,N0-He,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.01 135triazine--helium 1.00 curve: 4.11.01 curve_name: 135triazine--helium curve_x: 1.00 shortname: 4.11.01_1.00_135triazine--helium geometry: NCIA_D442x10:4.11.01_100 reference_value: -0.285 group: NobleGases tags: "N-He,N0-He,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.01 135triazine--helium 1.05 curve: 4.11.01 curve_name: 135triazine--helium curve_x: 1.05 shortname: 4.11.01_1.05_135triazine--helium geometry: NCIA_D442x10:4.11.01_105 reference_value: -0.255 group: NobleGases tags: "N-He,N0-He,scaling=1.05" - 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!ruby/object:ProtocolDataset::DataSetItem name: 4.11.02 hydrazine--helium 0.80 curve: 4.11.02 curve_name: hydrazine--helium curve_x: 0.80 shortname: 4.11.02_0.80_hydrazine--helium geometry: NCIA_D442x10:4.11.02_080 reference_value: 0.129 group: NobleGases tags: "N-He,N1-He,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.02 hydrazine--helium 0.85 curve: 4.11.02 curve_name: hydrazine--helium curve_x: 0.85 shortname: 4.11.02_0.85_hydrazine--helium geometry: NCIA_D442x10:4.11.02_085 reference_value: -0.031 group: NobleGases tags: "N-He,N1-He,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.02 hydrazine--helium 0.90 curve: 4.11.02 curve_name: hydrazine--helium curve_x: 0.90 shortname: 4.11.02_0.90_hydrazine--helium geometry: NCIA_D442x10:4.11.02_090 reference_value: -0.108 group: NobleGases tags: "N-He,N1-He,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.02 hydrazine--helium 0.95 curve: 4.11.02 curve_name: hydrazine--helium curve_x: 0.95 shortname: 4.11.02_0.95_hydrazine--helium geometry: NCIA_D442x10:4.11.02_095 reference_value: -0.138 group: NobleGases tags: "N-He,N1-He,scaling=0.95" - 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!ruby/object:ProtocolDataset::DataSetItem name: 4.11.02 hydrazine--helium 1.50 curve: 4.11.02 curve_name: hydrazine--helium curve_x: 1.50 shortname: 4.11.02_1.50_hydrazine--helium geometry: NCIA_D442x10:4.11.02_150 reference_value: -0.031 group: NobleGases tags: "N-He,N1-He,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.02 hydrazine--helium 2.00 curve: 4.11.02 curve_name: hydrazine--helium curve_x: 2.00 shortname: 4.11.02_2.00_hydrazine--helium geometry: NCIA_D442x10:4.11.02_200 reference_value: -0.007 group: NobleGases tags: "N-He,N1-He,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.06 diazene--helium 0.80 curve: 4.11.06 curve_name: diazene--helium curve_x: 0.80 shortname: 4.11.06_0.80_diazene--helium geometry: NCIA_D442x10:4.11.06_080 reference_value: 0.306 group: NobleGases tags: "N-He,N2-He,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.06 diazene--helium 0.85 curve: 4.11.06 curve_name: diazene--helium curve_x: 0.85 shortname: 4.11.06_0.85_diazene--helium geometry: NCIA_D442x10:4.11.06_085 reference_value: 0.079 group: NobleGases tags: "N-He,N2-He,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.06 diazene--helium 0.90 curve: 4.11.06 curve_name: diazene--helium curve_x: 0.90 shortname: 4.11.06_0.90_diazene--helium geometry: NCIA_D442x10:4.11.06_090 reference_value: -0.020 group: NobleGases tags: "N-He,N2-He,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.06 diazene--helium 0.95 curve: 4.11.06 curve_name: diazene--helium curve_x: 0.95 shortname: 4.11.06_0.95_diazene--helium geometry: NCIA_D442x10:4.11.06_095 reference_value: -0.056 group: NobleGases tags: "N-He,N2-He,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.06 diazene--helium 1.00 curve: 4.11.06 curve_name: diazene--helium curve_x: 1.00 shortname: 4.11.06_1.00_diazene--helium geometry: NCIA_D442x10:4.11.06_100 reference_value: -0.064 group: NobleGases tags: "N-He,N2-He,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.06 diazene--helium 1.05 curve: 4.11.06 curve_name: diazene--helium curve_x: 1.05 shortname: 4.11.06_1.05_diazene--helium geometry: NCIA_D442x10:4.11.06_105 reference_value: -0.060 group: NobleGases tags: "N-He,N2-He,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.06 diazene--helium 1.10 curve: 4.11.06 curve_name: diazene--helium curve_x: 1.10 shortname: 4.11.06_1.10_diazene--helium geometry: NCIA_D442x10:4.11.06_110 reference_value: -0.052 group: NobleGases tags: "N-He,N2-He,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.06 diazene--helium 1.25 curve: 4.11.06 curve_name: diazene--helium curve_x: 1.25 shortname: 4.11.06_1.25_diazene--helium geometry: NCIA_D442x10:4.11.06_125 reference_value: -0.028 group: NobleGases tags: "N-He,N2-He,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.06 diazene--helium 1.50 curve: 4.11.06 curve_name: diazene--helium curve_x: 1.50 shortname: 4.11.06_1.50_diazene--helium geometry: NCIA_D442x10:4.11.06_150 reference_value: -0.009 group: NobleGases tags: "N-He,N2-He,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.06 diazene--helium 2.00 curve: 4.11.06 curve_name: diazene--helium curve_x: 2.00 shortname: 4.11.06_2.00_diazene--helium geometry: NCIA_D442x10:4.11.06_200 reference_value: -0.002 group: NobleGases tags: "N-He,N2-He,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.08 diazomethane--helium 0.80 curve: 4.11.08 curve_name: diazomethane--helium curve_x: 0.80 shortname: 4.11.08_0.80_diazomethane--helium geometry: NCIA_D442x10:4.11.08_080 reference_value: 0.517 group: NobleGases tags: "N-He,N3-He,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.08 diazomethane--helium 0.85 curve: 4.11.08 curve_name: diazomethane--helium curve_x: 0.85 shortname: 4.11.08_0.85_diazomethane--helium geometry: NCIA_D442x10:4.11.08_085 reference_value: 0.078 group: NobleGases tags: "N-He,N3-He,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.08 diazomethane--helium 0.90 curve: 4.11.08 curve_name: diazomethane--helium curve_x: 0.90 shortname: 4.11.08_0.90_diazomethane--helium geometry: NCIA_D442x10:4.11.08_090 reference_value: -0.114 group: NobleGases tags: "N-He,N3-He,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.08 diazomethane--helium 0.95 curve: 4.11.08 curve_name: diazomethane--helium curve_x: 0.95 shortname: 4.11.08_0.95_diazomethane--helium geometry: NCIA_D442x10:4.11.08_095 reference_value: -0.181 group: NobleGases tags: "N-He,N3-He,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.08 diazomethane--helium 1.00 curve: 4.11.08 curve_name: diazomethane--helium curve_x: 1.00 shortname: 4.11.08_1.00_diazomethane--helium geometry: NCIA_D442x10:4.11.08_100 reference_value: -0.190 group: NobleGases tags: "N-He,N3-He,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.08 diazomethane--helium 1.05 curve: 4.11.08 curve_name: diazomethane--helium curve_x: 1.05 shortname: 4.11.08_1.05_diazomethane--helium geometry: NCIA_D442x10:4.11.08_105 reference_value: -0.174 group: NobleGases tags: "N-He,N3-He,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.08 diazomethane--helium 1.10 curve: 4.11.08 curve_name: diazomethane--helium curve_x: 1.10 shortname: 4.11.08_1.10_diazomethane--helium geometry: NCIA_D442x10:4.11.08_110 reference_value: -0.149 group: NobleGases tags: "N-He,N3-He,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.08 diazomethane--helium 1.25 curve: 4.11.08 curve_name: diazomethane--helium curve_x: 1.25 shortname: 4.11.08_1.25_diazomethane--helium geometry: NCIA_D442x10:4.11.08_125 reference_value: -0.082 group: NobleGases tags: "N-He,N3-He,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.08 diazomethane--helium 1.50 curve: 4.11.08 curve_name: diazomethane--helium curve_x: 1.50 shortname: 4.11.08_1.50_diazomethane--helium geometry: NCIA_D442x10:4.11.08_150 reference_value: -0.028 group: NobleGases tags: "N-He,N3-He,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.08 diazomethane--helium 2.00 curve: 4.11.08 curve_name: diazomethane--helium curve_x: 2.00 shortname: 4.11.08_2.00_diazomethane--helium geometry: NCIA_D442x10:4.11.08_200 reference_value: -0.005 group: NobleGases tags: "N-He,N3-He,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.01 135triazine--neon 0.80 curve: 4.12.01 curve_name: 135triazine--neon curve_x: 0.80 shortname: 4.12.01_0.80_135triazine--neon geometry: NCIA_D442x10:4.12.01_080 reference_value: 1.632 group: NobleGases tags: "N-Ne,N0-Ne,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.01 135triazine--neon 0.85 curve: 4.12.01 curve_name: 135triazine--neon curve_x: 0.85 shortname: 4.12.01_0.85_135triazine--neon geometry: NCIA_D442x10:4.12.01_085 reference_value: 0.365 group: NobleGases tags: "N-Ne,N0-Ne,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.01 135triazine--neon 0.90 curve: 4.12.01 curve_name: 135triazine--neon curve_x: 0.90 shortname: 4.12.01_0.90_135triazine--neon geometry: NCIA_D442x10:4.12.01_090 reference_value: -0.209 group: NobleGases tags: "N-Ne,N0-Ne,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.01 135triazine--neon 0.95 curve: 4.12.01 curve_name: 135triazine--neon curve_x: 0.95 shortname: 4.12.01_0.95_135triazine--neon geometry: NCIA_D442x10:4.12.01_095 reference_value: -0.425 group: NobleGases tags: "N-Ne,N0-Ne,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.01 135triazine--neon 1.00 curve: 4.12.01 curve_name: 135triazine--neon curve_x: 1.00 shortname: 4.12.01_1.00_135triazine--neon geometry: NCIA_D442x10:4.12.01_100 reference_value: -0.467 group: NobleGases tags: "N-Ne,N0-Ne,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.01 135triazine--neon 1.05 curve: 4.12.01 curve_name: 135triazine--neon curve_x: 1.05 shortname: 4.12.01_1.05_135triazine--neon geometry: NCIA_D442x10:4.12.01_105 reference_value: -0.433 group: NobleGases tags: "N-Ne,N0-Ne,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.01 135triazine--neon 1.10 curve: 4.12.01 curve_name: 135triazine--neon curve_x: 1.10 shortname: 4.12.01_1.10_135triazine--neon geometry: NCIA_D442x10:4.12.01_110 reference_value: -0.373 group: NobleGases tags: "N-Ne,N0-Ne,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.01 135triazine--neon 1.25 curve: 4.12.01 curve_name: 135triazine--neon curve_x: 1.25 shortname: 4.12.01_1.25_135triazine--neon geometry: NCIA_D442x10:4.12.01_125 reference_value: -0.201 group: NobleGases tags: "N-Ne,N0-Ne,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.01 135triazine--neon 1.50 curve: 4.12.01 curve_name: 135triazine--neon curve_x: 1.50 shortname: 4.12.01_1.50_135triazine--neon geometry: NCIA_D442x10:4.12.01_150 reference_value: -0.068 group: NobleGases tags: "N-Ne,N0-Ne,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.01 135triazine--neon 2.00 curve: 4.12.01 curve_name: 135triazine--neon curve_x: 2.00 shortname: 4.12.01_2.00_135triazine--neon geometry: NCIA_D442x10:4.12.01_200 reference_value: -0.011 group: NobleGases tags: "N-Ne,N0-Ne,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.02 hydrazine--neon 0.80 curve: 4.12.02 curve_name: hydrazine--neon curve_x: 0.80 shortname: 4.12.02_0.80_hydrazine--neon geometry: NCIA_D442x10:4.12.02_080 reference_value: 0.395 group: NobleGases tags: "N-Ne,N1-Ne,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.02 hydrazine--neon 0.85 curve: 4.12.02 curve_name: hydrazine--neon curve_x: 0.85 shortname: 4.12.02_0.85_hydrazine--neon geometry: NCIA_D442x10:4.12.02_085 reference_value: 0.027 group: NobleGases tags: "N-Ne,N1-Ne,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.02 hydrazine--neon 0.90 curve: 4.12.02 curve_name: hydrazine--neon curve_x: 0.90 shortname: 4.12.02_0.90_hydrazine--neon geometry: NCIA_D442x10:4.12.02_090 reference_value: -0.153 group: NobleGases tags: "N-Ne,N1-Ne,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.02 hydrazine--neon 0.95 curve: 4.12.02 curve_name: hydrazine--neon curve_x: 0.95 shortname: 4.12.02_0.95_hydrazine--neon geometry: NCIA_D442x10:4.12.02_095 reference_value: -0.228 group: NobleGases tags: "N-Ne,N1-Ne,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.02 hydrazine--neon 1.00 curve: 4.12.02 curve_name: hydrazine--neon curve_x: 1.00 shortname: 4.12.02_1.00_hydrazine--neon geometry: NCIA_D442x10:4.12.02_100 reference_value: -0.246 group: NobleGases tags: "N-Ne,N1-Ne,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.02 hydrazine--neon 1.05 curve: 4.12.02 curve_name: hydrazine--neon curve_x: 1.05 shortname: 4.12.02_1.05_hydrazine--neon geometry: NCIA_D442x10:4.12.02_105 reference_value: -0.236 group: NobleGases tags: "N-Ne,N1-Ne,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.02 hydrazine--neon 1.10 curve: 4.12.02 curve_name: hydrazine--neon curve_x: 1.10 shortname: 4.12.02_1.10_hydrazine--neon geometry: NCIA_D442x10:4.12.02_110 reference_value: -0.213 group: NobleGases tags: "N-Ne,N1-Ne,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.02 hydrazine--neon 1.25 curve: 4.12.02 curve_name: hydrazine--neon curve_x: 1.25 shortname: 4.12.02_1.25_hydrazine--neon geometry: NCIA_D442x10:4.12.02_125 reference_value: -0.135 group: NobleGases tags: "N-Ne,N1-Ne,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.02 hydrazine--neon 1.50 curve: 4.12.02 curve_name: hydrazine--neon curve_x: 1.50 shortname: 4.12.02_1.50_hydrazine--neon geometry: NCIA_D442x10:4.12.02_150 reference_value: -0.055 group: NobleGases tags: "N-Ne,N1-Ne,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.02 hydrazine--neon 2.00 curve: 4.12.02 curve_name: hydrazine--neon curve_x: 2.00 shortname: 4.12.02_2.00_hydrazine--neon geometry: NCIA_D442x10:4.12.02_200 reference_value: -0.011 group: NobleGases tags: "N-Ne,N1-Ne,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.06 diazene--neon 0.80 curve: 4.12.06 curve_name: diazene--neon curve_x: 0.80 shortname: 4.12.06_0.80_diazene--neon geometry: NCIA_D442x10:4.12.06_080 reference_value: 0.457 group: NobleGases tags: "N-Ne,N2-Ne,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.06 diazene--neon 0.85 curve: 4.12.06 curve_name: diazene--neon curve_x: 0.85 shortname: 4.12.06_0.85_diazene--neon geometry: NCIA_D442x10:4.12.06_085 reference_value: 0.142 group: NobleGases tags: "N-Ne,N2-Ne,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.06 diazene--neon 0.90 curve: 4.12.06 curve_name: diazene--neon curve_x: 0.90 shortname: 4.12.06_0.90_diazene--neon geometry: NCIA_D442x10:4.12.06_090 reference_value: -0.019 group: NobleGases tags: "N-Ne,N2-Ne,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.06 diazene--neon 0.95 curve: 4.12.06 curve_name: diazene--neon curve_x: 0.95 shortname: 4.12.06_0.95_diazene--neon geometry: NCIA_D442x10:4.12.06_095 reference_value: -0.094 group: NobleGases tags: "N-Ne,N2-Ne,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.06 diazene--neon 1.00 curve: 4.12.06 curve_name: diazene--neon curve_x: 1.00 shortname: 4.12.06_1.00_diazene--neon geometry: NCIA_D442x10:4.12.06_100 reference_value: -0.122 group: NobleGases tags: "N-Ne,N2-Ne,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.06 diazene--neon 1.05 curve: 4.12.06 curve_name: diazene--neon curve_x: 1.05 shortname: 4.12.06_1.05_diazene--neon geometry: NCIA_D442x10:4.12.06_105 reference_value: -0.126 group: NobleGases tags: "N-Ne,N2-Ne,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.06 diazene--neon 1.10 curve: 4.12.06 curve_name: diazene--neon curve_x: 1.10 shortname: 4.12.06_1.10_diazene--neon geometry: NCIA_D442x10:4.12.06_110 reference_value: -0.118 group: NobleGases tags: "N-Ne,N2-Ne,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.06 diazene--neon 1.25 curve: 4.12.06 curve_name: diazene--neon curve_x: 1.25 shortname: 4.12.06_1.25_diazene--neon geometry: NCIA_D442x10:4.12.06_125 reference_value: -0.079 group: NobleGases tags: "N-Ne,N2-Ne,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.06 diazene--neon 1.50 curve: 4.12.06 curve_name: diazene--neon curve_x: 1.50 shortname: 4.12.06_1.50_diazene--neon geometry: NCIA_D442x10:4.12.06_150 reference_value: -0.033 group: NobleGases tags: "N-Ne,N2-Ne,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.06 diazene--neon 2.00 curve: 4.12.06 curve_name: diazene--neon curve_x: 2.00 shortname: 4.12.06_2.00_diazene--neon geometry: NCIA_D442x10:4.12.06_200 reference_value: -0.007 group: NobleGases tags: "N-Ne,N2-Ne,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.09 diazomethane--neon 0.80 curve: 4.12.09 curve_name: diazomethane--neon curve_x: 0.80 shortname: 4.12.09_0.80_diazomethane--neon geometry: NCIA_D442x10:4.12.09_080 reference_value: 0.545 group: NobleGases tags: "N-Ne,N3-Ne,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.09 diazomethane--neon 0.85 curve: 4.12.09 curve_name: diazomethane--neon curve_x: 0.85 shortname: 4.12.09_0.85_diazomethane--neon geometry: NCIA_D442x10:4.12.09_085 reference_value: 0.014 group: NobleGases tags: "N-Ne,N3-Ne,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.09 diazomethane--neon 0.90 curve: 4.12.09 curve_name: diazomethane--neon curve_x: 0.90 shortname: 4.12.09_0.90_diazomethane--neon geometry: NCIA_D442x10:4.12.09_090 reference_value: -0.228 group: NobleGases tags: "N-Ne,N3-Ne,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.09 diazomethane--neon 0.95 curve: 4.12.09 curve_name: diazomethane--neon curve_x: 0.95 shortname: 4.12.09_0.95_diazomethane--neon geometry: NCIA_D442x10:4.12.09_095 reference_value: -0.316 group: NobleGases tags: "N-Ne,N3-Ne,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.09 diazomethane--neon 1.00 curve: 4.12.09 curve_name: diazomethane--neon curve_x: 1.00 shortname: 4.12.09_1.00_diazomethane--neon geometry: NCIA_D442x10:4.12.09_100 reference_value: -0.326 group: NobleGases tags: "N-Ne,N3-Ne,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.09 diazomethane--neon 1.05 curve: 4.12.09 curve_name: diazomethane--neon curve_x: 1.05 shortname: 4.12.09_1.05_diazomethane--neon geometry: NCIA_D442x10:4.12.09_105 reference_value: -0.302 group: NobleGases tags: "N-Ne,N3-Ne,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.09 diazomethane--neon 1.10 curve: 4.12.09 curve_name: diazomethane--neon curve_x: 1.10 shortname: 4.12.09_1.10_diazomethane--neon geometry: NCIA_D442x10:4.12.09_110 reference_value: -0.264 group: NobleGases tags: "N-Ne,N3-Ne,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.09 diazomethane--neon 1.25 curve: 4.12.09 curve_name: diazomethane--neon curve_x: 1.25 shortname: 4.12.09_1.25_diazomethane--neon geometry: NCIA_D442x10:4.12.09_125 reference_value: -0.154 group: NobleGases tags: "N-Ne,N3-Ne,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.09 diazomethane--neon 1.50 curve: 4.12.09 curve_name: diazomethane--neon curve_x: 1.50 shortname: 4.12.09_1.50_diazomethane--neon geometry: NCIA_D442x10:4.12.09_150 reference_value: -0.059 group: NobleGases tags: "N-Ne,N3-Ne,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.09 diazomethane--neon 2.00 curve: 4.12.09 curve_name: diazomethane--neon curve_x: 2.00 shortname: 4.12.09_2.00_diazomethane--neon geometry: NCIA_D442x10:4.12.09_200 reference_value: -0.012 group: NobleGases tags: "N-Ne,N3-Ne,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.01 135triazine--argon 0.80 curve: 4.13.01 curve_name: 135triazine--argon curve_x: 0.80 shortname: 4.13.01_0.80_135triazine--argon geometry: NCIA_D442x10:4.13.01_080 reference_value: 2.827 group: NobleGases tags: "N-Ar,N0-Ar,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.01 135triazine--argon 0.85 curve: 4.13.01 curve_name: 135triazine--argon curve_x: 0.85 shortname: 4.13.01_0.85_135triazine--argon geometry: NCIA_D442x10:4.13.01_085 reference_value: 0.330 group: NobleGases tags: "N-Ar,N0-Ar,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.01 135triazine--argon 0.90 curve: 4.13.01 curve_name: 135triazine--argon curve_x: 0.90 shortname: 4.13.01_0.90_135triazine--argon geometry: NCIA_D442x10:4.13.01_090 reference_value: -0.759 group: NobleGases tags: "N-Ar,N0-Ar,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.01 135triazine--argon 0.95 curve: 4.13.01 curve_name: 135triazine--argon curve_x: 0.95 shortname: 4.13.01_0.95_135triazine--argon geometry: NCIA_D442x10:4.13.01_095 reference_value: -1.126 group: NobleGases tags: "N-Ar,N0-Ar,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.01 135triazine--argon 1.00 curve: 4.13.01 curve_name: 135triazine--argon curve_x: 1.00 shortname: 4.13.01_1.00_135triazine--argon geometry: NCIA_D442x10:4.13.01_100 reference_value: -1.150 group: NobleGases tags: "N-Ar,N0-Ar,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.01 135triazine--argon 1.05 curve: 4.13.01 curve_name: 135triazine--argon curve_x: 1.05 shortname: 4.13.01_1.05_135triazine--argon geometry: NCIA_D442x10:4.13.01_105 reference_value: -1.030 group: NobleGases tags: "N-Ar,N0-Ar,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.01 135triazine--argon 1.10 curve: 4.13.01 curve_name: 135triazine--argon curve_x: 1.10 shortname: 4.13.01_1.10_135triazine--argon geometry: NCIA_D442x10:4.13.01_110 reference_value: -0.868 group: NobleGases tags: "N-Ar,N0-Ar,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.01 135triazine--argon 1.25 curve: 4.13.01 curve_name: 135triazine--argon curve_x: 1.25 shortname: 4.13.01_1.25_135triazine--argon geometry: NCIA_D442x10:4.13.01_125 reference_value: -0.450 group: NobleGases tags: "N-Ar,N0-Ar,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.01 135triazine--argon 1.50 curve: 4.13.01 curve_name: 135triazine--argon curve_x: 1.50 shortname: 4.13.01_1.50_135triazine--argon geometry: NCIA_D442x10:4.13.01_150 reference_value: -0.147 group: NobleGases tags: "N-Ar,N0-Ar,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.01 135triazine--argon 2.00 curve: 4.13.01 curve_name: 135triazine--argon curve_x: 2.00 shortname: 4.13.01_2.00_135triazine--argon geometry: NCIA_D442x10:4.13.01_200 reference_value: -0.024 group: NobleGases tags: "N-Ar,N0-Ar,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.04 methylamine--argon 0.80 curve: 4.13.04 curve_name: methylamine--argon curve_x: 0.80 shortname: 4.13.04_0.80_methylamine--argon geometry: NCIA_D442x10:4.13.04_080 reference_value: 0.978 group: NobleGases tags: "N-Ar,N1-Ar,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.04 methylamine--argon 0.85 curve: 4.13.04 curve_name: methylamine--argon curve_x: 0.85 shortname: 4.13.04_0.85_methylamine--argon geometry: NCIA_D442x10:4.13.04_085 reference_value: 0.074 group: NobleGases tags: "N-Ar,N1-Ar,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.04 methylamine--argon 0.90 curve: 4.13.04 curve_name: methylamine--argon curve_x: 0.90 shortname: 4.13.04_0.90_methylamine--argon geometry: NCIA_D442x10:4.13.04_090 reference_value: -0.325 group: NobleGases tags: "N-Ar,N1-Ar,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.04 methylamine--argon 0.95 curve: 4.13.04 curve_name: methylamine--argon curve_x: 0.95 shortname: 4.13.04_0.95_methylamine--argon geometry: NCIA_D442x10:4.13.04_095 reference_value: -0.465 group: NobleGases tags: "N-Ar,N1-Ar,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.04 methylamine--argon 1.00 curve: 4.13.04 curve_name: methylamine--argon curve_x: 1.00 shortname: 4.13.04_1.00_methylamine--argon geometry: NCIA_D442x10:4.13.04_100 reference_value: -0.478 group: NobleGases tags: "N-Ar,N1-Ar,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.04 methylamine--argon 1.05 curve: 4.13.04 curve_name: methylamine--argon curve_x: 1.05 shortname: 4.13.04_1.05_methylamine--argon geometry: NCIA_D442x10:4.13.04_105 reference_value: -0.435 group: NobleGases tags: "N-Ar,N1-Ar,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.04 methylamine--argon 1.10 curve: 4.13.04 curve_name: methylamine--argon curve_x: 1.10 shortname: 4.13.04_1.10_methylamine--argon geometry: NCIA_D442x10:4.13.04_110 reference_value: -0.375 group: NobleGases tags: "N-Ar,N1-Ar,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.04 methylamine--argon 1.25 curve: 4.13.04 curve_name: methylamine--argon curve_x: 1.25 shortname: 4.13.04_1.25_methylamine--argon geometry: NCIA_D442x10:4.13.04_125 reference_value: -0.209 group: NobleGases tags: "N-Ar,N1-Ar,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.04 methylamine--argon 1.50 curve: 4.13.04 curve_name: methylamine--argon curve_x: 1.50 shortname: 4.13.04_1.50_methylamine--argon geometry: NCIA_D442x10:4.13.04_150 reference_value: -0.076 group: NobleGases tags: "N-Ar,N1-Ar,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.04 methylamine--argon 2.00 curve: 4.13.04 curve_name: methylamine--argon curve_x: 2.00 shortname: 4.13.04_2.00_methylamine--argon geometry: NCIA_D442x10:4.13.04_200 reference_value: -0.015 group: NobleGases tags: "N-Ar,N1-Ar,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.05 methylazide--argon 0.80 curve: 4.13.05 curve_name: methylazide--argon curve_x: 0.80 shortname: 4.13.05_0.80_methylazide--argon geometry: NCIA_D442x10:4.13.05_080 reference_value: 1.264 group: NobleGases tags: "N-Ar,N2-Ar,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.05 methylazide--argon 0.85 curve: 4.13.05 curve_name: methylazide--argon curve_x: 0.85 shortname: 4.13.05_0.85_methylazide--argon geometry: NCIA_D442x10:4.13.05_085 reference_value: -0.138 group: NobleGases tags: "N-Ar,N2-Ar,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.05 methylazide--argon 0.90 curve: 4.13.05 curve_name: methylazide--argon curve_x: 0.90 shortname: 4.13.05_0.90_methylazide--argon geometry: NCIA_D442x10:4.13.05_090 reference_value: -0.762 group: NobleGases tags: "N-Ar,N2-Ar,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.05 methylazide--argon 0.95 curve: 4.13.05 curve_name: methylazide--argon curve_x: 0.95 shortname: 4.13.05_0.95_methylazide--argon geometry: NCIA_D442x10:4.13.05_095 reference_value: -0.975 group: NobleGases tags: "N-Ar,N2-Ar,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.05 methylazide--argon 1.00 curve: 4.13.05 curve_name: methylazide--argon curve_x: 1.00 shortname: 4.13.05_1.00_methylazide--argon geometry: NCIA_D442x10:4.13.05_100 reference_value: -0.981 group: NobleGases tags: "N-Ar,N2-Ar,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.05 methylazide--argon 1.05 curve: 4.13.05 curve_name: methylazide--argon curve_x: 1.05 shortname: 4.13.05_1.05_methylazide--argon geometry: NCIA_D442x10:4.13.05_105 reference_value: -0.895 group: NobleGases tags: "N-Ar,N2-Ar,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.05 methylazide--argon 1.10 curve: 4.13.05 curve_name: methylazide--argon curve_x: 1.10 shortname: 4.13.05_1.10_methylazide--argon geometry: NCIA_D442x10:4.13.05_110 reference_value: -0.776 group: NobleGases tags: "N-Ar,N2-Ar,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.05 methylazide--argon 1.25 curve: 4.13.05 curve_name: methylazide--argon curve_x: 1.25 shortname: 4.13.05_1.25_methylazide--argon geometry: NCIA_D442x10:4.13.05_125 reference_value: -0.446 group: NobleGases tags: "N-Ar,N2-Ar,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.05 methylazide--argon 1.50 curve: 4.13.05 curve_name: methylazide--argon curve_x: 1.50 shortname: 4.13.05_1.50_methylazide--argon geometry: NCIA_D442x10:4.13.05_150 reference_value: -0.164 group: NobleGases tags: "N-Ar,N2-Ar,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.05 methylazide--argon 2.00 curve: 4.13.05 curve_name: methylazide--argon curve_x: 2.00 shortname: 4.13.05_2.00_methylazide--argon geometry: NCIA_D442x10:4.13.05_200 reference_value: -0.031 group: NobleGases tags: "N-Ar,N2-Ar,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.09 nitrogen--argon 0.80 curve: 4.13.09 curve_name: nitrogen--argon curve_x: 0.80 shortname: 4.13.09_0.80_nitrogen--argon geometry: NCIA_D442x10:4.13.09_080 reference_value: 1.542 group: NobleGases tags: "N-Ar,N3-Ar,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.09 nitrogen--argon 0.85 curve: 4.13.09 curve_name: nitrogen--argon curve_x: 0.85 shortname: 4.13.09_0.85_nitrogen--argon geometry: NCIA_D442x10:4.13.09_085 reference_value: 0.416 group: NobleGases tags: "N-Ar,N3-Ar,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.09 nitrogen--argon 0.90 curve: 4.13.09 curve_name: nitrogen--argon curve_x: 0.90 shortname: 4.13.09_0.90_nitrogen--argon geometry: NCIA_D442x10:4.13.09_090 reference_value: -0.071 group: NobleGases tags: "N-Ar,N3-Ar,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.09 nitrogen--argon 0.95 curve: 4.13.09 curve_name: nitrogen--argon curve_x: 0.95 shortname: 4.13.09_0.95_nitrogen--argon geometry: NCIA_D442x10:4.13.09_095 reference_value: -0.249 group: NobleGases tags: "N-Ar,N3-Ar,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.09 nitrogen--argon 1.00 curve: 4.13.09 curve_name: nitrogen--argon curve_x: 1.00 shortname: 4.13.09_1.00_nitrogen--argon geometry: NCIA_D442x10:4.13.09_100 reference_value: -0.287 group: NobleGases tags: "N-Ar,N3-Ar,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.09 nitrogen--argon 1.05 curve: 4.13.09 curve_name: nitrogen--argon curve_x: 1.05 shortname: 4.13.09_1.05_nitrogen--argon geometry: NCIA_D442x10:4.13.09_105 reference_value: -0.267 group: NobleGases tags: "N-Ar,N3-Ar,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.09 nitrogen--argon 1.10 curve: 4.13.09 curve_name: nitrogen--argon curve_x: 1.10 shortname: 4.13.09_1.10_nitrogen--argon geometry: NCIA_D442x10:4.13.09_110 reference_value: -0.228 group: NobleGases tags: "N-Ar,N3-Ar,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.09 nitrogen--argon 1.25 curve: 4.13.09 curve_name: nitrogen--argon curve_x: 1.25 shortname: 4.13.09_1.25_nitrogen--argon geometry: NCIA_D442x10:4.13.09_125 reference_value: -0.119 group: NobleGases tags: "N-Ar,N3-Ar,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.09 nitrogen--argon 1.50 curve: 4.13.09 curve_name: nitrogen--argon curve_x: 1.50 shortname: 4.13.09_1.50_nitrogen--argon geometry: NCIA_D442x10:4.13.09_150 reference_value: -0.038 group: NobleGases tags: "N-Ar,N3-Ar,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.09 nitrogen--argon 2.00 curve: 4.13.09 curve_name: nitrogen--argon curve_x: 2.00 shortname: 4.13.09_2.00_nitrogen--argon geometry: NCIA_D442x10:4.13.09_200 reference_value: -0.006 group: NobleGases tags: "N-Ar,N3-Ar,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.01 135triazine--krypton 0.80 curve: 4.14.01 curve_name: 135triazine--krypton curve_x: 0.80 shortname: 4.14.01_0.80_135triazine--krypton geometry: NCIA_D442x10:4.14.01_080 reference_value: 3.549 group: NobleGases tags: "N-Kr,N0-Kr,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.01 135triazine--krypton 0.85 curve: 4.14.01 curve_name: 135triazine--krypton curve_x: 0.85 shortname: 4.14.01_0.85_135triazine--krypton geometry: NCIA_D442x10:4.14.01_085 reference_value: 0.471 group: NobleGases tags: "N-Kr,N0-Kr,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.01 135triazine--krypton 0.90 curve: 4.14.01 curve_name: 135triazine--krypton curve_x: 0.90 shortname: 4.14.01_0.90_135triazine--krypton geometry: NCIA_D442x10:4.14.01_090 reference_value: -0.882 group: NobleGases tags: "N-Kr,N0-Kr,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.01 135triazine--krypton 0.95 curve: 4.14.01 curve_name: 135triazine--krypton curve_x: 0.95 shortname: 4.14.01_0.95_135triazine--krypton geometry: NCIA_D442x10:4.14.01_095 reference_value: -1.348 group: NobleGases tags: "N-Kr,N0-Kr,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.01 135triazine--krypton 1.00 curve: 4.14.01 curve_name: 135triazine--krypton curve_x: 1.00 shortname: 4.14.01_1.00_135triazine--krypton geometry: NCIA_D442x10:4.14.01_100 reference_value: -1.390 group: NobleGases tags: "N-Kr,N0-Kr,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.01 135triazine--krypton 1.05 curve: 4.14.01 curve_name: 135triazine--krypton curve_x: 1.05 shortname: 4.14.01_1.05_135triazine--krypton geometry: NCIA_D442x10:4.14.01_105 reference_value: -1.251 group: NobleGases tags: "N-Kr,N0-Kr,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.01 135triazine--krypton 1.10 curve: 4.14.01 curve_name: 135triazine--krypton curve_x: 1.10 shortname: 4.14.01_1.10_135triazine--krypton geometry: NCIA_D442x10:4.14.01_110 reference_value: -1.057 group: NobleGases tags: "N-Kr,N0-Kr,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.01 135triazine--krypton 1.25 curve: 4.14.01 curve_name: 135triazine--krypton curve_x: 1.25 shortname: 4.14.01_1.25_135triazine--krypton geometry: NCIA_D442x10:4.14.01_125 reference_value: -0.548 group: NobleGases tags: "N-Kr,N0-Kr,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.01 135triazine--krypton 1.50 curve: 4.14.01 curve_name: 135triazine--krypton curve_x: 1.50 shortname: 4.14.01_1.50_135triazine--krypton geometry: NCIA_D442x10:4.14.01_150 reference_value: -0.176 group: NobleGases tags: "N-Kr,N0-Kr,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.01 135triazine--krypton 2.00 curve: 4.14.01 curve_name: 135triazine--krypton curve_x: 2.00 shortname: 4.14.01_2.00_135triazine--krypton geometry: NCIA_D442x10:4.14.01_200 reference_value: -0.029 group: NobleGases tags: "N-Kr,N0-Kr,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.02 ammonia--krypton 0.80 curve: 4.14.02 curve_name: ammonia--krypton curve_x: 0.80 shortname: 4.14.02_0.80_ammonia--krypton geometry: NCIA_D442x10:4.14.02_080 reference_value: 1.308 group: NobleGases tags: "N-Kr,N1-Kr,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.02 ammonia--krypton 0.85 curve: 4.14.02 curve_name: ammonia--krypton curve_x: 0.85 shortname: 4.14.02_0.85_ammonia--krypton geometry: NCIA_D442x10:4.14.02_085 reference_value: 0.204 group: NobleGases tags: "N-Kr,N1-Kr,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.02 ammonia--krypton 0.90 curve: 4.14.02 curve_name: ammonia--krypton curve_x: 0.90 shortname: 4.14.02_0.90_ammonia--krypton geometry: NCIA_D442x10:4.14.02_090 reference_value: -0.288 group: NobleGases tags: "N-Kr,N1-Kr,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.02 ammonia--krypton 0.95 curve: 4.14.02 curve_name: ammonia--krypton curve_x: 0.95 shortname: 4.14.02_0.95_ammonia--krypton geometry: NCIA_D442x10:4.14.02_095 reference_value: -0.466 group: NobleGases tags: "N-Kr,N1-Kr,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.02 ammonia--krypton 1.00 curve: 4.14.02 curve_name: ammonia--krypton curve_x: 1.00 shortname: 4.14.02_1.00_ammonia--krypton geometry: NCIA_D442x10:4.14.02_100 reference_value: -0.493 group: NobleGases tags: "N-Kr,N1-Kr,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.02 ammonia--krypton 1.05 curve: 4.14.02 curve_name: ammonia--krypton curve_x: 1.05 shortname: 4.14.02_1.05_ammonia--krypton geometry: NCIA_D442x10:4.14.02_105 reference_value: -0.452 group: NobleGases tags: "N-Kr,N1-Kr,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.02 ammonia--krypton 1.10 curve: 4.14.02 curve_name: ammonia--krypton curve_x: 1.10 shortname: 4.14.02_1.10_ammonia--krypton geometry: NCIA_D442x10:4.14.02_110 reference_value: -0.388 group: NobleGases tags: "N-Kr,N1-Kr,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.02 ammonia--krypton 1.25 curve: 4.14.02 curve_name: ammonia--krypton curve_x: 1.25 shortname: 4.14.02_1.25_ammonia--krypton geometry: NCIA_D442x10:4.14.02_125 reference_value: -0.211 group: NobleGases tags: "N-Kr,N1-Kr,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.02 ammonia--krypton 1.50 curve: 4.14.02 curve_name: ammonia--krypton curve_x: 1.50 shortname: 4.14.02_1.50_ammonia--krypton geometry: NCIA_D442x10:4.14.02_150 reference_value: -0.072 group: NobleGases tags: "N-Kr,N1-Kr,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.02 ammonia--krypton 2.00 curve: 4.14.02 curve_name: ammonia--krypton curve_x: 2.00 shortname: 4.14.02_2.00_ammonia--krypton geometry: NCIA_D442x10:4.14.02_200 reference_value: -0.013 group: NobleGases tags: "N-Kr,N1-Kr,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.07 diazene--krypton 0.80 curve: 4.14.07 curve_name: diazene--krypton curve_x: 0.80 shortname: 4.14.07_0.80_diazene--krypton geometry: NCIA_D442x10:4.14.07_080 reference_value: 1.159 group: NobleGases tags: "N-Kr,N2-Kr,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.07 diazene--krypton 0.85 curve: 4.14.07 curve_name: diazene--krypton curve_x: 0.85 shortname: 4.14.07_0.85_diazene--krypton geometry: NCIA_D442x10:4.14.07_085 reference_value: 0.029 group: NobleGases tags: "N-Kr,N2-Kr,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.07 diazene--krypton 0.90 curve: 4.14.07 curve_name: diazene--krypton curve_x: 0.90 shortname: 4.14.07_0.90_diazene--krypton geometry: NCIA_D442x10:4.14.07_090 reference_value: -0.519 group: NobleGases tags: "N-Kr,N2-Kr,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.07 diazene--krypton 0.95 curve: 4.14.07 curve_name: diazene--krypton curve_x: 0.95 shortname: 4.14.07_0.95_diazene--krypton geometry: NCIA_D442x10:4.14.07_095 reference_value: -0.737 group: NobleGases tags: "N-Kr,N2-Kr,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.07 diazene--krypton 1.00 curve: 4.14.07 curve_name: diazene--krypton curve_x: 1.00 shortname: 4.14.07_1.00_diazene--krypton geometry: NCIA_D442x10:4.14.07_100 reference_value: -0.779 group: NobleGases tags: "N-Kr,N2-Kr,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.07 diazene--krypton 1.05 curve: 4.14.07 curve_name: diazene--krypton curve_x: 1.05 shortname: 4.14.07_1.05_diazene--krypton geometry: NCIA_D442x10:4.14.07_105 reference_value: -0.733 group: NobleGases tags: "N-Kr,N2-Kr,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.07 diazene--krypton 1.10 curve: 4.14.07 curve_name: diazene--krypton curve_x: 1.10 shortname: 4.14.07_1.10_diazene--krypton geometry: NCIA_D442x10:4.14.07_110 reference_value: -0.650 group: NobleGases tags: "N-Kr,N2-Kr,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.07 diazene--krypton 1.25 curve: 4.14.07 curve_name: diazene--krypton curve_x: 1.25 shortname: 4.14.07_1.25_diazene--krypton geometry: NCIA_D442x10:4.14.07_125 reference_value: -0.387 group: NobleGases tags: "N-Kr,N2-Kr,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.07 diazene--krypton 1.50 curve: 4.14.07 curve_name: diazene--krypton curve_x: 1.50 shortname: 4.14.07_1.50_diazene--krypton geometry: NCIA_D442x10:4.14.07_150 reference_value: -0.146 group: NobleGases tags: "N-Kr,N2-Kr,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.07 diazene--krypton 2.00 curve: 4.14.07 curve_name: diazene--krypton curve_x: 2.00 shortname: 4.14.07_2.00_diazene--krypton geometry: NCIA_D442x10:4.14.07_200 reference_value: -0.028 group: NobleGases tags: "N-Kr,N2-Kr,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.08 nitrogen--krypton 0.80 curve: 4.14.08 curve_name: nitrogen--krypton curve_x: 0.80 shortname: 4.14.08_0.80_nitrogen--krypton geometry: NCIA_D442x10:4.14.08_080 reference_value: 1.784 group: NobleGases tags: "N-Kr,N3-Kr,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.08 nitrogen--krypton 0.85 curve: 4.14.08 curve_name: nitrogen--krypton curve_x: 0.85 shortname: 4.14.08_0.85_nitrogen--krypton geometry: NCIA_D442x10:4.14.08_085 reference_value: 0.486 group: NobleGases tags: "N-Kr,N3-Kr,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.08 nitrogen--krypton 0.90 curve: 4.14.08 curve_name: nitrogen--krypton curve_x: 0.90 shortname: 4.14.08_0.90_nitrogen--krypton geometry: NCIA_D442x10:4.14.08_090 reference_value: -0.079 group: NobleGases tags: "N-Kr,N3-Kr,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.08 nitrogen--krypton 0.95 curve: 4.14.08 curve_name: nitrogen--krypton curve_x: 0.95 shortname: 4.14.08_0.95_nitrogen--krypton geometry: NCIA_D442x10:4.14.08_095 reference_value: -0.286 group: NobleGases tags: "N-Kr,N3-Kr,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.08 nitrogen--krypton 1.00 curve: 4.14.08 curve_name: nitrogen--krypton curve_x: 1.00 shortname: 4.14.08_1.00_nitrogen--krypton geometry: NCIA_D442x10:4.14.08_100 reference_value: -0.331 group: NobleGases tags: "N-Kr,N3-Kr,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.08 nitrogen--krypton 1.05 curve: 4.14.08 curve_name: nitrogen--krypton curve_x: 1.05 shortname: 4.14.08_1.05_nitrogen--krypton geometry: NCIA_D442x10:4.14.08_105 reference_value: -0.307 group: NobleGases tags: "N-Kr,N3-Kr,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.08 nitrogen--krypton 1.10 curve: 4.14.08 curve_name: nitrogen--krypton curve_x: 1.10 shortname: 4.14.08_1.10_nitrogen--krypton geometry: NCIA_D442x10:4.14.08_110 reference_value: -0.261 group: NobleGases tags: "N-Kr,N3-Kr,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.08 nitrogen--krypton 1.25 curve: 4.14.08 curve_name: nitrogen--krypton curve_x: 1.25 shortname: 4.14.08_1.25_nitrogen--krypton geometry: NCIA_D442x10:4.14.08_125 reference_value: -0.134 group: NobleGases tags: "N-Kr,N3-Kr,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.08 nitrogen--krypton 1.50 curve: 4.14.08 curve_name: nitrogen--krypton curve_x: 1.50 shortname: 4.14.08_1.50_nitrogen--krypton geometry: NCIA_D442x10:4.14.08_150 reference_value: -0.042 group: NobleGases tags: "N-Kr,N3-Kr,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.08 nitrogen--krypton 2.00 curve: 4.14.08 curve_name: nitrogen--krypton curve_x: 2.00 shortname: 4.14.08_2.00_nitrogen--krypton geometry: NCIA_D442x10:4.14.08_200 reference_value: -0.007 group: NobleGases tags: "N-Kr,N3-Kr,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.01 135triazine--xenon 0.80 curve: 4.15.01 curve_name: 135triazine--xenon curve_x: 0.80 shortname: 4.15.01_0.80_135triazine--xenon geometry: NCIA_D442x10:4.15.01_080 reference_value: 4.633 group: NobleGases tags: "N-Xe,N0-Xe,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.01 135triazine--xenon 0.85 curve: 4.15.01 curve_name: 135triazine--xenon curve_x: 0.85 shortname: 4.15.01_0.85_135triazine--xenon geometry: NCIA_D442x10:4.15.01_085 reference_value: 0.747 group: NobleGases tags: "N-Xe,N0-Xe,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.01 135triazine--xenon 0.90 curve: 4.15.01 curve_name: 135triazine--xenon curve_x: 0.90 shortname: 4.15.01_0.90_135triazine--xenon geometry: NCIA_D442x10:4.15.01_090 reference_value: -0.984 group: NobleGases tags: "N-Xe,N0-Xe,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.01 135triazine--xenon 0.95 curve: 4.15.01 curve_name: 135triazine--xenon curve_x: 0.95 shortname: 4.15.01_0.95_135triazine--xenon geometry: NCIA_D442x10:4.15.01_095 reference_value: -1.597 group: NobleGases tags: "N-Xe,N0-Xe,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.01 135triazine--xenon 1.00 curve: 4.15.01 curve_name: 135triazine--xenon curve_x: 1.00 shortname: 4.15.01_1.00_135triazine--xenon geometry: NCIA_D442x10:4.15.01_100 reference_value: -1.671 group: NobleGases tags: "N-Xe,N0-Xe,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.01 135triazine--xenon 1.05 curve: 4.15.01 curve_name: 135triazine--xenon curve_x: 1.05 shortname: 4.15.01_1.05_135triazine--xenon geometry: NCIA_D442x10:4.15.01_105 reference_value: -1.515 group: NobleGases tags: "N-Xe,N0-Xe,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.01 135triazine--xenon 1.10 curve: 4.15.01 curve_name: 135triazine--xenon curve_x: 1.10 shortname: 4.15.01_1.10_135triazine--xenon geometry: NCIA_D442x10:4.15.01_110 reference_value: -1.282 group: NobleGases tags: "N-Xe,N0-Xe,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.01 135triazine--xenon 1.25 curve: 4.15.01 curve_name: 135triazine--xenon curve_x: 1.25 shortname: 4.15.01_1.25_135triazine--xenon geometry: NCIA_D442x10:4.15.01_125 reference_value: -0.665 group: NobleGases tags: "N-Xe,N0-Xe,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.01 135triazine--xenon 1.50 curve: 4.15.01 curve_name: 135triazine--xenon curve_x: 1.50 shortname: 4.15.01_1.50_135triazine--xenon geometry: NCIA_D442x10:4.15.01_150 reference_value: -0.212 group: NobleGases tags: "N-Xe,N0-Xe,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.01 135triazine--xenon 2.00 curve: 4.15.01 curve_name: 135triazine--xenon curve_x: 2.00 shortname: 4.15.01_2.00_135triazine--xenon geometry: NCIA_D442x10:4.15.01_200 reference_value: -0.034 group: NobleGases tags: "N-Xe,N0-Xe,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.03 methylamine--xenon 0.80 curve: 4.15.03 curve_name: methylamine--xenon curve_x: 0.80 shortname: 4.15.03_0.80_methylamine--xenon geometry: NCIA_D442x10:4.15.03_080 reference_value: 2.024 group: NobleGases tags: "N-Xe,N1-Xe,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.03 methylamine--xenon 0.85 curve: 4.15.03 curve_name: methylamine--xenon curve_x: 0.85 shortname: 4.15.03_0.85_methylamine--xenon geometry: NCIA_D442x10:4.15.03_085 reference_value: 0.367 group: NobleGases tags: "N-Xe,N1-Xe,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.03 methylamine--xenon 0.90 curve: 4.15.03 curve_name: methylamine--xenon curve_x: 0.90 shortname: 4.15.03_0.90_methylamine--xenon geometry: NCIA_D442x10:4.15.03_090 reference_value: -0.453 group: NobleGases tags: "N-Xe,N1-Xe,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.03 methylamine--xenon 0.95 curve: 4.15.03 curve_name: methylamine--xenon curve_x: 0.95 shortname: 4.15.03_0.95_methylamine--xenon geometry: NCIA_D442x10:4.15.03_095 reference_value: -0.800 group: NobleGases tags: "N-Xe,N1-Xe,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.03 methylamine--xenon 1.00 curve: 4.15.03 curve_name: methylamine--xenon curve_x: 1.00 shortname: 4.15.03_1.00_methylamine--xenon geometry: NCIA_D442x10:4.15.03_100 reference_value: -0.892 group: NobleGases tags: "N-Xe,N1-Xe,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.03 methylamine--xenon 1.05 curve: 4.15.03 curve_name: methylamine--xenon curve_x: 1.05 shortname: 4.15.03_1.05_methylamine--xenon geometry: NCIA_D442x10:4.15.03_105 reference_value: -0.857 group: NobleGases tags: "N-Xe,N1-Xe,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.03 methylamine--xenon 1.10 curve: 4.15.03 curve_name: methylamine--xenon curve_x: 1.10 shortname: 4.15.03_1.10_methylamine--xenon geometry: NCIA_D442x10:4.15.03_110 reference_value: -0.766 group: NobleGases tags: "N-Xe,N1-Xe,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.03 methylamine--xenon 1.25 curve: 4.15.03 curve_name: methylamine--xenon curve_x: 1.25 shortname: 4.15.03_1.25_methylamine--xenon geometry: NCIA_D442x10:4.15.03_125 reference_value: -0.456 group: NobleGases tags: "N-Xe,N1-Xe,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.03 methylamine--xenon 1.50 curve: 4.15.03 curve_name: methylamine--xenon curve_x: 1.50 shortname: 4.15.03_1.50_methylamine--xenon geometry: NCIA_D442x10:4.15.03_150 reference_value: -0.168 group: NobleGases tags: "N-Xe,N1-Xe,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.03 methylamine--xenon 2.00 curve: 4.15.03 curve_name: methylamine--xenon curve_x: 2.00 shortname: 4.15.03_2.00_methylamine--xenon geometry: NCIA_D442x10:4.15.03_200 reference_value: -0.031 group: NobleGases tags: "N-Xe,N1-Xe,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.06 methylazide--xenon 0.80 curve: 4.15.06 curve_name: methylazide--xenon curve_x: 0.80 shortname: 4.15.06_0.80_methylazide--xenon geometry: NCIA_D442x10:4.15.06_080 reference_value: 2.171 group: NobleGases tags: "N-Xe,N2-Xe,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.06 methylazide--xenon 0.85 curve: 4.15.06 curve_name: methylazide--xenon curve_x: 0.85 shortname: 4.15.06_0.85_methylazide--xenon geometry: NCIA_D442x10:4.15.06_085 reference_value: -0.008 group: NobleGases tags: "N-Xe,N2-Xe,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.06 methylazide--xenon 0.90 curve: 4.15.06 curve_name: methylazide--xenon curve_x: 0.90 shortname: 4.15.06_0.90_methylazide--xenon geometry: NCIA_D442x10:4.15.06_090 reference_value: -1.009 group: NobleGases tags: "N-Xe,N2-Xe,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.06 methylazide--xenon 0.95 curve: 4.15.06 curve_name: methylazide--xenon curve_x: 0.95 shortname: 4.15.06_0.95_methylazide--xenon geometry: NCIA_D442x10:4.15.06_095 reference_value: -1.375 group: NobleGases tags: "N-Xe,N2-Xe,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.06 methylazide--xenon 1.00 curve: 4.15.06 curve_name: methylazide--xenon curve_x: 1.00 shortname: 4.15.06_1.00_methylazide--xenon geometry: NCIA_D442x10:4.15.06_100 reference_value: -1.414 group: NobleGases tags: "N-Xe,N2-Xe,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.06 methylazide--xenon 1.05 curve: 4.15.06 curve_name: methylazide--xenon curve_x: 1.05 shortname: 4.15.06_1.05_methylazide--xenon geometry: NCIA_D442x10:4.15.06_105 reference_value: -1.302 group: NobleGases tags: "N-Xe,N2-Xe,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.06 methylazide--xenon 1.10 curve: 4.15.06 curve_name: methylazide--xenon curve_x: 1.10 shortname: 4.15.06_1.10_methylazide--xenon geometry: NCIA_D442x10:4.15.06_110 reference_value: -1.133 group: NobleGases tags: "N-Xe,N2-Xe,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.06 methylazide--xenon 1.25 curve: 4.15.06 curve_name: methylazide--xenon curve_x: 1.25 shortname: 4.15.06_1.25_methylazide--xenon geometry: NCIA_D442x10:4.15.06_125 reference_value: -0.646 group: NobleGases tags: "N-Xe,N2-Xe,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.06 methylazide--xenon 1.50 curve: 4.15.06 curve_name: methylazide--xenon curve_x: 1.50 shortname: 4.15.06_1.50_methylazide--xenon geometry: NCIA_D442x10:4.15.06_150 reference_value: -0.232 group: NobleGases tags: "N-Xe,N2-Xe,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.06 methylazide--xenon 2.00 curve: 4.15.06 curve_name: methylazide--xenon curve_x: 2.00 shortname: 4.15.06_2.00_methylazide--xenon geometry: NCIA_D442x10:4.15.06_200 reference_value: -0.042 group: NobleGases tags: "N-Xe,N2-Xe,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.08 diazomethane--xenon 0.80 curve: 4.15.08 curve_name: diazomethane--xenon curve_x: 0.80 shortname: 4.15.08_0.80_diazomethane--xenon geometry: NCIA_D442x10:4.15.08_080 reference_value: 3.136 group: NobleGases tags: "N-Xe,N3-Xe,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.08 diazomethane--xenon 0.85 curve: 4.15.08 curve_name: diazomethane--xenon curve_x: 0.85 shortname: 4.15.08_0.85_diazomethane--xenon geometry: NCIA_D442x10:4.15.08_085 reference_value: 0.487 group: NobleGases tags: "N-Xe,N3-Xe,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.08 diazomethane--xenon 0.90 curve: 4.15.08 curve_name: diazomethane--xenon curve_x: 0.90 shortname: 4.15.08_0.90_diazomethane--xenon geometry: NCIA_D442x10:4.15.08_090 reference_value: -0.673 group: NobleGases tags: "N-Xe,N3-Xe,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.08 diazomethane--xenon 0.95 curve: 4.15.08 curve_name: diazomethane--xenon curve_x: 0.95 shortname: 4.15.08_0.95_diazomethane--xenon geometry: NCIA_D442x10:4.15.08_095 reference_value: -1.078 group: NobleGases tags: "N-Xe,N3-Xe,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.08 diazomethane--xenon 1.00 curve: 4.15.08 curve_name: diazomethane--xenon curve_x: 1.00 shortname: 4.15.08_1.00_diazomethane--xenon geometry: NCIA_D442x10:4.15.08_100 reference_value: -1.124 group: NobleGases tags: "N-Xe,N3-Xe,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.08 diazomethane--xenon 1.05 curve: 4.15.08 curve_name: diazomethane--xenon curve_x: 1.05 shortname: 4.15.08_1.05_diazomethane--xenon geometry: NCIA_D442x10:4.15.08_105 reference_value: -1.018 group: NobleGases tags: "N-Xe,N3-Xe,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.08 diazomethane--xenon 1.10 curve: 4.15.08 curve_name: diazomethane--xenon curve_x: 1.10 shortname: 4.15.08_1.10_diazomethane--xenon geometry: NCIA_D442x10:4.15.08_110 reference_value: -0.862 group: NobleGases tags: "N-Xe,N3-Xe,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.08 diazomethane--xenon 1.25 curve: 4.15.08 curve_name: diazomethane--xenon curve_x: 1.25 shortname: 4.15.08_1.25_diazomethane--xenon geometry: NCIA_D442x10:4.15.08_125 reference_value: -0.450 group: NobleGases tags: "N-Xe,N3-Xe,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.08 diazomethane--xenon 1.50 curve: 4.15.08 curve_name: diazomethane--xenon curve_x: 1.50 shortname: 4.15.08_1.50_diazomethane--xenon geometry: NCIA_D442x10:4.15.08_150 reference_value: -0.145 group: NobleGases tags: "N-Xe,N3-Xe,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.08 diazomethane--xenon 2.00 curve: 4.15.08 curve_name: diazomethane--xenon curve_x: 2.00 shortname: 4.15.08_2.00_diazomethane--xenon geometry: NCIA_D442x10:4.15.08_200 reference_value: -0.024 group: NobleGases tags: "N-Xe,N3-Xe,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.01 dimethylperoxide--helium 0.80 curve: 4.16.01 curve_name: dimethylperoxide--helium curve_x: 0.80 shortname: 4.16.01_0.80_dimethylperoxide--helium geometry: NCIA_D442x10:4.16.01_080 reference_value: 0.279 group: NobleGases tags: "O-He,O1-He,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.01 dimethylperoxide--helium 0.85 curve: 4.16.01 curve_name: dimethylperoxide--helium curve_x: 0.85 shortname: 4.16.01_0.85_dimethylperoxide--helium geometry: NCIA_D442x10:4.16.01_085 reference_value: 0.024 group: NobleGases tags: "O-He,O1-He,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.01 dimethylperoxide--helium 0.90 curve: 4.16.01 curve_name: dimethylperoxide--helium curve_x: 0.90 shortname: 4.16.01_0.90_dimethylperoxide--helium geometry: NCIA_D442x10:4.16.01_090 reference_value: -0.088 group: NobleGases tags: "O-He,O1-He,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.01 dimethylperoxide--helium 0.95 curve: 4.16.01 curve_name: dimethylperoxide--helium curve_x: 0.95 shortname: 4.16.01_0.95_dimethylperoxide--helium geometry: NCIA_D442x10:4.16.01_095 reference_value: -0.127 group: NobleGases tags: "O-He,O1-He,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.01 dimethylperoxide--helium 1.00 curve: 4.16.01 curve_name: dimethylperoxide--helium curve_x: 1.00 shortname: 4.16.01_1.00_dimethylperoxide--helium geometry: NCIA_D442x10:4.16.01_100 reference_value: -0.131 group: NobleGases tags: "O-He,O1-He,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.01 dimethylperoxide--helium 1.05 curve: 4.16.01 curve_name: dimethylperoxide--helium curve_x: 1.05 shortname: 4.16.01_1.05_dimethylperoxide--helium geometry: NCIA_D442x10:4.16.01_105 reference_value: -0.120 group: NobleGases tags: "O-He,O1-He,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.01 dimethylperoxide--helium 1.10 curve: 4.16.01 curve_name: dimethylperoxide--helium curve_x: 1.10 shortname: 4.16.01_1.10_dimethylperoxide--helium geometry: NCIA_D442x10:4.16.01_110 reference_value: -0.103 group: NobleGases tags: "O-He,O1-He,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.01 dimethylperoxide--helium 1.25 curve: 4.16.01 curve_name: dimethylperoxide--helium curve_x: 1.25 shortname: 4.16.01_1.25_dimethylperoxide--helium geometry: NCIA_D442x10:4.16.01_125 reference_value: -0.058 group: NobleGases tags: "O-He,O1-He,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.01 dimethylperoxide--helium 1.50 curve: 4.16.01 curve_name: dimethylperoxide--helium curve_x: 1.50 shortname: 4.16.01_1.50_dimethylperoxide--helium geometry: NCIA_D442x10:4.16.01_150 reference_value: -0.021 group: NobleGases tags: "O-He,O1-He,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.01 dimethylperoxide--helium 2.00 curve: 4.16.01 curve_name: dimethylperoxide--helium curve_x: 2.00 shortname: 4.16.01_2.00_dimethylperoxide--helium geometry: NCIA_D442x10:4.16.01_200 reference_value: -0.004 group: NobleGases tags: "O-He,O1-He,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.05 carbon_dioxide--helium 0.80 curve: 4.16.05 curve_name: carbon_dioxide--helium curve_x: 0.80 shortname: 4.16.05_0.80_carbon_dioxide--helium geometry: NCIA_D442x10:4.16.05_080 reference_value: 0.370 group: NobleGases tags: "O-He,O2-He,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.05 carbon_dioxide--helium 0.85 curve: 4.16.05 curve_name: carbon_dioxide--helium curve_x: 0.85 shortname: 4.16.05_0.85_carbon_dioxide--helium geometry: NCIA_D442x10:4.16.05_085 reference_value: 0.049 group: NobleGases tags: "O-He,O2-He,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.05 carbon_dioxide--helium 0.90 curve: 4.16.05 curve_name: carbon_dioxide--helium curve_x: 0.90 shortname: 4.16.05_0.90_carbon_dioxide--helium geometry: NCIA_D442x10:4.16.05_090 reference_value: -0.089 group: NobleGases tags: "O-He,O2-He,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.05 carbon_dioxide--helium 0.95 curve: 4.16.05 curve_name: carbon_dioxide--helium curve_x: 0.95 shortname: 4.16.05_0.95_carbon_dioxide--helium geometry: NCIA_D442x10:4.16.05_095 reference_value: -0.134 group: NobleGases tags: "O-He,O2-He,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.05 carbon_dioxide--helium 1.00 curve: 4.16.05 curve_name: carbon_dioxide--helium curve_x: 1.00 shortname: 4.16.05_1.00_carbon_dioxide--helium geometry: NCIA_D442x10:4.16.05_100 reference_value: -0.139 group: NobleGases tags: "O-He,O2-He,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.05 carbon_dioxide--helium 1.05 curve: 4.16.05 curve_name: carbon_dioxide--helium curve_x: 1.05 shortname: 4.16.05_1.05_carbon_dioxide--helium geometry: NCIA_D442x10:4.16.05_105 reference_value: -0.125 group: NobleGases tags: "O-He,O2-He,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.05 carbon_dioxide--helium 1.10 curve: 4.16.05 curve_name: carbon_dioxide--helium curve_x: 1.10 shortname: 4.16.05_1.10_carbon_dioxide--helium geometry: NCIA_D442x10:4.16.05_110 reference_value: -0.106 group: NobleGases tags: "O-He,O2-He,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.05 carbon_dioxide--helium 1.25 curve: 4.16.05 curve_name: carbon_dioxide--helium curve_x: 1.25 shortname: 4.16.05_1.25_carbon_dioxide--helium geometry: NCIA_D442x10:4.16.05_125 reference_value: -0.056 group: NobleGases tags: "O-He,O2-He,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.05 carbon_dioxide--helium 1.50 curve: 4.16.05 curve_name: carbon_dioxide--helium curve_x: 1.50 shortname: 4.16.05_1.50_carbon_dioxide--helium geometry: NCIA_D442x10:4.16.05_150 reference_value: -0.019 group: NobleGases tags: "O-He,O2-He,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.05 carbon_dioxide--helium 2.00 curve: 4.16.05 curve_name: carbon_dioxide--helium curve_x: 2.00 shortname: 4.16.05_2.00_carbon_dioxide--helium geometry: NCIA_D442x10:4.16.05_200 reference_value: -0.003 group: NobleGases tags: "O-He,O2-He,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.01 diacetonediperoxide--neon 0.80 curve: 4.17.01 curve_name: diacetonediperoxide--neon curve_x: 0.80 shortname: 4.17.01_0.80_diacetonediperoxide--neon geometry: NCIA_D442x10:4.17.01_080 reference_value: 0.281 group: NobleGases tags: "O-Ne,O1-Ne,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.01 diacetonediperoxide--neon 0.85 curve: 4.17.01 curve_name: diacetonediperoxide--neon curve_x: 0.85 shortname: 4.17.01_0.85_diacetonediperoxide--neon geometry: NCIA_D442x10:4.17.01_085 reference_value: -0.100 group: NobleGases tags: "O-Ne,O1-Ne,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.01 diacetonediperoxide--neon 0.90 curve: 4.17.01 curve_name: diacetonediperoxide--neon curve_x: 0.90 shortname: 4.17.01_0.90_diacetonediperoxide--neon geometry: NCIA_D442x10:4.17.01_090 reference_value: -0.285 group: NobleGases tags: "O-Ne,O1-Ne,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.01 diacetonediperoxide--neon 0.95 curve: 4.17.01 curve_name: diacetonediperoxide--neon curve_x: 0.95 shortname: 4.17.01_0.95_diacetonediperoxide--neon geometry: NCIA_D442x10:4.17.01_095 reference_value: -0.359 group: NobleGases tags: "O-Ne,O1-Ne,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.01 diacetonediperoxide--neon 1.00 curve: 4.17.01 curve_name: diacetonediperoxide--neon curve_x: 1.00 shortname: 4.17.01_1.00_diacetonediperoxide--neon geometry: NCIA_D442x10:4.17.01_100 reference_value: -0.371 group: NobleGases tags: "O-Ne,O1-Ne,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.01 diacetonediperoxide--neon 1.05 curve: 4.17.01 curve_name: diacetonediperoxide--neon curve_x: 1.05 shortname: 4.17.01_1.05_diacetonediperoxide--neon geometry: NCIA_D442x10:4.17.01_105 reference_value: -0.352 group: NobleGases tags: "O-Ne,O1-Ne,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.01 diacetonediperoxide--neon 1.10 curve: 4.17.01 curve_name: diacetonediperoxide--neon curve_x: 1.10 shortname: 4.17.01_1.10_diacetonediperoxide--neon geometry: NCIA_D442x10:4.17.01_110 reference_value: -0.318 group: NobleGases tags: "O-Ne,O1-Ne,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.01 diacetonediperoxide--neon 1.25 curve: 4.17.01 curve_name: diacetonediperoxide--neon curve_x: 1.25 shortname: 4.17.01_1.25_diacetonediperoxide--neon geometry: NCIA_D442x10:4.17.01_125 reference_value: -0.205 group: NobleGases tags: "O-Ne,O1-Ne,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.01 diacetonediperoxide--neon 1.50 curve: 4.17.01 curve_name: diacetonediperoxide--neon curve_x: 1.50 shortname: 4.17.01_1.50_diacetonediperoxide--neon geometry: NCIA_D442x10:4.17.01_150 reference_value: -0.088 group: NobleGases tags: "O-Ne,O1-Ne,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.01 diacetonediperoxide--neon 2.00 curve: 4.17.01 curve_name: diacetonediperoxide--neon curve_x: 2.00 shortname: 4.17.01_2.00_diacetonediperoxide--neon geometry: NCIA_D442x10:4.17.01_200 reference_value: -0.019 group: NobleGases tags: "O-Ne,O1-Ne,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.04 acetone--neon 0.80 curve: 4.17.04 curve_name: acetone--neon curve_x: 0.80 shortname: 4.17.04_0.80_acetone--neon geometry: NCIA_D442x10:4.17.04_080 reference_value: 0.559 group: NobleGases tags: "O-Ne,O2-Ne,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.04 acetone--neon 0.85 curve: 4.17.04 curve_name: acetone--neon curve_x: 0.85 shortname: 4.17.04_0.85_acetone--neon geometry: NCIA_D442x10:4.17.04_085 reference_value: -0.016 group: NobleGases tags: "O-Ne,O2-Ne,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.04 acetone--neon 0.90 curve: 4.17.04 curve_name: acetone--neon curve_x: 0.90 shortname: 4.17.04_0.90_acetone--neon geometry: NCIA_D442x10:4.17.04_090 reference_value: -0.279 group: NobleGases tags: "O-Ne,O2-Ne,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.04 acetone--neon 0.95 curve: 4.17.04 curve_name: acetone--neon curve_x: 0.95 shortname: 4.17.04_0.95_acetone--neon geometry: NCIA_D442x10:4.17.04_095 reference_value: -0.373 group: NobleGases tags: "O-Ne,O2-Ne,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.04 acetone--neon 1.00 curve: 4.17.04 curve_name: acetone--neon curve_x: 1.00 shortname: 4.17.04_1.00_acetone--neon geometry: NCIA_D442x10:4.17.04_100 reference_value: -0.382 group: NobleGases tags: "O-Ne,O2-Ne,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.04 acetone--neon 1.05 curve: 4.17.04 curve_name: acetone--neon curve_x: 1.05 shortname: 4.17.04_1.05_acetone--neon geometry: NCIA_D442x10:4.17.04_105 reference_value: -0.353 group: NobleGases tags: "O-Ne,O2-Ne,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.04 acetone--neon 1.10 curve: 4.17.04 curve_name: acetone--neon curve_x: 1.10 shortname: 4.17.04_1.10_acetone--neon geometry: NCIA_D442x10:4.17.04_110 reference_value: -0.309 group: NobleGases tags: "O-Ne,O2-Ne,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.04 acetone--neon 1.25 curve: 4.17.04 curve_name: acetone--neon curve_x: 1.25 shortname: 4.17.04_1.25_acetone--neon geometry: NCIA_D442x10:4.17.04_125 reference_value: -0.180 group: NobleGases tags: "O-Ne,O2-Ne,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.04 acetone--neon 1.50 curve: 4.17.04 curve_name: acetone--neon curve_x: 1.50 shortname: 4.17.04_1.50_acetone--neon geometry: NCIA_D442x10:4.17.04_150 reference_value: -0.070 group: NobleGases tags: "O-Ne,O2-Ne,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.04 acetone--neon 2.00 curve: 4.17.04 curve_name: acetone--neon curve_x: 2.00 shortname: 4.17.04_2.00_acetone--neon geometry: NCIA_D442x10:4.17.04_200 reference_value: -0.013 group: NobleGases tags: "O-Ne,O2-Ne,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.02 diacetonediperoxide--argon 0.80 curve: 4.18.02 curve_name: diacetonediperoxide--argon curve_x: 0.80 shortname: 4.18.02_0.80_diacetonediperoxide--argon geometry: NCIA_D442x10:4.18.02_080 reference_value: 0.808 group: NobleGases tags: "O-Ar,O1-Ar,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.02 diacetonediperoxide--argon 0.85 curve: 4.18.02 curve_name: diacetonediperoxide--argon curve_x: 0.85 shortname: 4.18.02_0.85_diacetonediperoxide--argon geometry: NCIA_D442x10:4.18.02_085 reference_value: -0.211 group: NobleGases tags: "O-Ar,O1-Ar,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.02 diacetonediperoxide--argon 0.90 curve: 4.18.02 curve_name: diacetonediperoxide--argon curve_x: 0.90 shortname: 4.18.02_0.90_diacetonediperoxide--argon geometry: NCIA_D442x10:4.18.02_090 reference_value: -0.707 group: NobleGases tags: "O-Ar,O1-Ar,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.02 diacetonediperoxide--argon 0.95 curve: 4.18.02 curve_name: diacetonediperoxide--argon curve_x: 0.95 shortname: 4.18.02_0.95_diacetonediperoxide--argon geometry: NCIA_D442x10:4.18.02_095 reference_value: -0.905 group: NobleGases tags: "O-Ar,O1-Ar,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.02 diacetonediperoxide--argon 1.00 curve: 4.18.02 curve_name: diacetonediperoxide--argon curve_x: 1.00 shortname: 4.18.02_1.00_diacetonediperoxide--argon geometry: NCIA_D442x10:4.18.02_100 reference_value: -0.938 group: NobleGases tags: "O-Ar,O1-Ar,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.02 diacetonediperoxide--argon 1.05 curve: 4.18.02 curve_name: diacetonediperoxide--argon curve_x: 1.05 shortname: 4.18.02_1.05_diacetonediperoxide--argon geometry: NCIA_D442x10:4.18.02_105 reference_value: -0.886 group: NobleGases tags: "O-Ar,O1-Ar,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.02 diacetonediperoxide--argon 1.10 curve: 4.18.02 curve_name: diacetonediperoxide--argon curve_x: 1.10 shortname: 4.18.02_1.10_diacetonediperoxide--argon geometry: NCIA_D442x10:4.18.02_110 reference_value: -0.797 group: NobleGases tags: "O-Ar,O1-Ar,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.02 diacetonediperoxide--argon 1.25 curve: 4.18.02 curve_name: diacetonediperoxide--argon curve_x: 1.25 shortname: 4.18.02_1.25_diacetonediperoxide--argon geometry: NCIA_D442x10:4.18.02_125 reference_value: -0.503 group: NobleGases tags: "O-Ar,O1-Ar,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.02 diacetonediperoxide--argon 1.50 curve: 4.18.02 curve_name: diacetonediperoxide--argon curve_x: 1.50 shortname: 4.18.02_1.50_diacetonediperoxide--argon geometry: NCIA_D442x10:4.18.02_150 reference_value: -0.208 group: NobleGases tags: "O-Ar,O1-Ar,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.02 diacetonediperoxide--argon 2.00 curve: 4.18.02 curve_name: diacetonediperoxide--argon curve_x: 2.00 shortname: 4.18.02_2.00_diacetonediperoxide--argon geometry: NCIA_D442x10:4.18.02_200 reference_value: -0.044 group: NobleGases tags: "O-Ar,O1-Ar,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.04 formaldehyde--argon 0.80 curve: 4.18.04 curve_name: formaldehyde--argon curve_x: 0.80 shortname: 4.18.04_0.80_formaldehyde--argon geometry: NCIA_D442x10:4.18.04_080 reference_value: 1.461 group: NobleGases tags: "O-Ar,O2-Ar,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.04 formaldehyde--argon 0.85 curve: 4.18.04 curve_name: formaldehyde--argon curve_x: 0.85 shortname: 4.18.04_0.85_formaldehyde--argon geometry: NCIA_D442x10:4.18.04_085 reference_value: 0.298 group: NobleGases tags: "O-Ar,O2-Ar,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.04 formaldehyde--argon 0.90 curve: 4.18.04 curve_name: formaldehyde--argon curve_x: 0.90 shortname: 4.18.04_0.90_formaldehyde--argon geometry: NCIA_D442x10:4.18.04_090 reference_value: -0.240 group: NobleGases tags: "O-Ar,O2-Ar,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.04 formaldehyde--argon 0.95 curve: 4.18.04 curve_name: formaldehyde--argon curve_x: 0.95 shortname: 4.18.04_0.95_formaldehyde--argon geometry: NCIA_D442x10:4.18.04_095 reference_value: -0.447 group: NobleGases tags: "O-Ar,O2-Ar,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.04 formaldehyde--argon 1.00 curve: 4.18.04 curve_name: formaldehyde--argon curve_x: 1.00 shortname: 4.18.04_1.00_formaldehyde--argon geometry: NCIA_D442x10:4.18.04_100 reference_value: -0.488 group: NobleGases tags: "O-Ar,O2-Ar,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.04 formaldehyde--argon 1.05 curve: 4.18.04 curve_name: formaldehyde--argon curve_x: 1.05 shortname: 4.18.04_1.05_formaldehyde--argon geometry: NCIA_D442x10:4.18.04_105 reference_value: -0.454 group: NobleGases tags: "O-Ar,O2-Ar,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.04 formaldehyde--argon 1.10 curve: 4.18.04 curve_name: formaldehyde--argon curve_x: 1.10 shortname: 4.18.04_1.10_formaldehyde--argon geometry: NCIA_D442x10:4.18.04_110 reference_value: -0.392 group: NobleGases tags: "O-Ar,O2-Ar,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.04 formaldehyde--argon 1.25 curve: 4.18.04 curve_name: formaldehyde--argon curve_x: 1.25 shortname: 4.18.04_1.25_formaldehyde--argon geometry: NCIA_D442x10:4.18.04_125 reference_value: -0.215 group: NobleGases tags: "O-Ar,O2-Ar,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.04 formaldehyde--argon 1.50 curve: 4.18.04 curve_name: formaldehyde--argon curve_x: 1.50 shortname: 4.18.04_1.50_formaldehyde--argon geometry: NCIA_D442x10:4.18.04_150 reference_value: -0.075 group: NobleGases tags: "O-Ar,O2-Ar,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.04 formaldehyde--argon 2.00 curve: 4.18.04 curve_name: formaldehyde--argon curve_x: 2.00 shortname: 4.18.04_2.00_formaldehyde--argon geometry: NCIA_D442x10:4.18.04_200 reference_value: -0.013 group: NobleGases tags: "O-Ar,O2-Ar,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.01 dimethylperoxide--krypton 0.80 curve: 4.19.01 curve_name: dimethylperoxide--krypton curve_x: 0.80 shortname: 4.19.01_0.80_dimethylperoxide--krypton geometry: NCIA_D442x10:4.19.01_080 reference_value: 1.244 group: NobleGases tags: "O-Kr,O1-Kr,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.01 dimethylperoxide--krypton 0.85 curve: 4.19.01 curve_name: dimethylperoxide--krypton curve_x: 0.85 shortname: 4.19.01_0.85_dimethylperoxide--krypton geometry: NCIA_D442x10:4.19.01_085 reference_value: -0.315 group: NobleGases tags: "O-Kr,O1-Kr,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.01 dimethylperoxide--krypton 0.90 curve: 4.19.01 curve_name: dimethylperoxide--krypton curve_x: 0.90 shortname: 4.19.01_0.90_dimethylperoxide--krypton geometry: NCIA_D442x10:4.19.01_090 reference_value: -1.016 group: NobleGases tags: "O-Kr,O1-Kr,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.01 dimethylperoxide--krypton 0.95 curve: 4.19.01 curve_name: dimethylperoxide--krypton curve_x: 0.95 shortname: 4.19.01_0.95_dimethylperoxide--krypton geometry: NCIA_D442x10:4.19.01_095 reference_value: -1.254 group: NobleGases tags: "O-Kr,O1-Kr,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.01 dimethylperoxide--krypton 1.00 curve: 4.19.01 curve_name: dimethylperoxide--krypton curve_x: 1.00 shortname: 4.19.01_1.00_dimethylperoxide--krypton geometry: NCIA_D442x10:4.19.01_100 reference_value: -1.254 group: NobleGases tags: "O-Kr,O1-Kr,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.01 dimethylperoxide--krypton 1.05 curve: 4.19.01 curve_name: dimethylperoxide--krypton curve_x: 1.05 shortname: 4.19.01_1.05_dimethylperoxide--krypton geometry: NCIA_D442x10:4.19.01_105 reference_value: -1.144 group: NobleGases tags: "O-Kr,O1-Kr,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.01 dimethylperoxide--krypton 1.10 curve: 4.19.01 curve_name: dimethylperoxide--krypton curve_x: 1.10 shortname: 4.19.01_1.10_dimethylperoxide--krypton geometry: NCIA_D442x10:4.19.01_110 reference_value: -0.994 group: NobleGases tags: "O-Kr,O1-Kr,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.01 dimethylperoxide--krypton 1.25 curve: 4.19.01 curve_name: dimethylperoxide--krypton curve_x: 1.25 shortname: 4.19.01_1.25_dimethylperoxide--krypton geometry: NCIA_D442x10:4.19.01_125 reference_value: -0.573 group: NobleGases tags: "O-Kr,O1-Kr,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.01 dimethylperoxide--krypton 1.50 curve: 4.19.01 curve_name: dimethylperoxide--krypton curve_x: 1.50 shortname: 4.19.01_1.50_dimethylperoxide--krypton geometry: NCIA_D442x10:4.19.01_150 reference_value: -0.212 group: NobleGases tags: "O-Kr,O1-Kr,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.01 dimethylperoxide--krypton 2.00 curve: 4.19.01 curve_name: dimethylperoxide--krypton curve_x: 2.00 shortname: 4.19.01_2.00_dimethylperoxide--krypton geometry: NCIA_D442x10:4.19.01_200 reference_value: -0.039 group: NobleGases tags: "O-Kr,O1-Kr,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.05 acetone--krypton 0.80 curve: 4.19.05 curve_name: acetone--krypton curve_x: 0.80 shortname: 4.19.05_0.80_acetone--krypton geometry: NCIA_D442x10:4.19.05_080 reference_value: 1.670 group: NobleGases tags: "O-Kr,O2-Kr,scaling=0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.05 acetone--krypton 0.85 curve: 4.19.05 curve_name: acetone--krypton curve_x: 0.85 shortname: 4.19.05_0.85_acetone--krypton geometry: NCIA_D442x10:4.19.05_085 reference_value: -0.034 group: NobleGases tags: "O-Kr,O2-Kr,scaling=0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.05 acetone--krypton 0.90 curve: 4.19.05 curve_name: acetone--krypton curve_x: 0.90 shortname: 4.19.05_0.90_acetone--krypton geometry: NCIA_D442x10:4.19.05_090 reference_value: -0.827 group: NobleGases tags: "O-Kr,O2-Kr,scaling=0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.05 acetone--krypton 0.95 curve: 4.19.05 curve_name: acetone--krypton curve_x: 0.95 shortname: 4.19.05_0.95_acetone--krypton geometry: NCIA_D442x10:4.19.05_095 reference_value: -1.119 group: NobleGases tags: "O-Kr,O2-Kr,scaling=0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.05 acetone--krypton 1.00 curve: 4.19.05 curve_name: acetone--krypton curve_x: 1.00 shortname: 4.19.05_1.00_acetone--krypton geometry: NCIA_D442x10:4.19.05_100 reference_value: -1.151 group: NobleGases tags: "O-Kr,O2-Kr,scaling=1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.05 acetone--krypton 1.05 curve: 4.19.05 curve_name: acetone--krypton curve_x: 1.05 shortname: 4.19.05_1.05_acetone--krypton geometry: NCIA_D442x10:4.19.05_105 reference_value: -1.061 group: NobleGases tags: "O-Kr,O2-Kr,scaling=1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.05 acetone--krypton 1.10 curve: 4.19.05 curve_name: acetone--krypton curve_x: 1.10 shortname: 4.19.05_1.10_acetone--krypton geometry: NCIA_D442x10:4.19.05_110 reference_value: -0.924 group: NobleGases tags: "O-Kr,O2-Kr,scaling=1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.05 acetone--krypton 1.25 curve: 4.19.05 curve_name: acetone--krypton curve_x: 1.25 shortname: 4.19.05_1.25_acetone--krypton geometry: NCIA_D442x10:4.19.05_125 reference_value: -0.529 group: NobleGases tags: "O-Kr,O2-Kr,scaling=1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.05 acetone--krypton 1.50 curve: 4.19.05 curve_name: acetone--krypton curve_x: 1.50 shortname: 4.19.05_1.50_acetone--krypton geometry: NCIA_D442x10:4.19.05_150 reference_value: -0.193 group: NobleGases tags: "O-Kr,O2-Kr,scaling=1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.05 acetone--krypton 2.00 curve: 4.19.05 curve_name: acetone--krypton curve_x: 2.00 shortname: 4.19.05_2.00_acetone--krypton geometry: NCIA_D442x10:4.19.05_200 reference_value: -0.035 group: NobleGases tags: "O-Kr,O2-Kr,scaling=2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.03 hydogenperoxide--xenon 0.80 curve: 4.20.03 curve_name: hydogenperoxide--xenon curve_x: 0.80 shortname: 4.20.03_0.80_hydogenperoxide--xenon geometry: NCIA_D442x10:4.20.03_080 reference_value: 1.445 group: NobleGases tags: "O-Xe,O1-Xe,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.03 hydogenperoxide--xenon 0.85 curve: 4.20.03 curve_name: hydogenperoxide--xenon curve_x: 0.85 shortname: 4.20.03_0.85_hydogenperoxide--xenon geometry: NCIA_D442x10:4.20.03_085 reference_value: 0.096 group: NobleGases tags: "O-Xe,O1-Xe,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.03 hydogenperoxide--xenon 0.90 curve: 4.20.03 curve_name: hydogenperoxide--xenon curve_x: 0.90 shortname: 4.20.03_0.90_hydogenperoxide--xenon geometry: NCIA_D442x10:4.20.03_090 reference_value: -0.585 group: NobleGases tags: "O-Xe,O1-Xe,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.03 hydogenperoxide--xenon 0.95 curve: 4.20.03 curve_name: hydogenperoxide--xenon curve_x: 0.95 shortname: 4.20.03_0.95_hydogenperoxide--xenon geometry: NCIA_D442x10:4.20.03_095 reference_value: -0.878 group: NobleGases tags: "O-Xe,O1-Xe,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.03 hydogenperoxide--xenon 1.00 curve: 4.20.03 curve_name: hydogenperoxide--xenon curve_x: 1.00 shortname: 4.20.03_1.00_hydogenperoxide--xenon geometry: NCIA_D442x10:4.20.03_100 reference_value: -0.953 group: NobleGases tags: "O-Xe,O1-Xe,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.03 hydogenperoxide--xenon 1.05 curve: 4.20.03 curve_name: hydogenperoxide--xenon curve_x: 1.05 shortname: 4.20.03_1.05_hydogenperoxide--xenon geometry: NCIA_D442x10:4.20.03_105 reference_value: -0.915 group: NobleGases tags: "O-Xe,O1-Xe,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.03 hydogenperoxide--xenon 1.10 curve: 4.20.03 curve_name: hydogenperoxide--xenon curve_x: 1.10 shortname: 4.20.03_1.10_hydogenperoxide--xenon geometry: NCIA_D442x10:4.20.03_110 reference_value: -0.825 group: NobleGases tags: "O-Xe,O1-Xe,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.03 hydogenperoxide--xenon 1.25 curve: 4.20.03 curve_name: hydogenperoxide--xenon curve_x: 1.25 shortname: 4.20.03_1.25_hydogenperoxide--xenon geometry: NCIA_D442x10:4.20.03_125 reference_value: -0.509 group: NobleGases tags: "O-Xe,O1-Xe,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.03 hydogenperoxide--xenon 1.50 curve: 4.20.03 curve_name: hydogenperoxide--xenon curve_x: 1.50 shortname: 4.20.03_1.50_hydogenperoxide--xenon geometry: NCIA_D442x10:4.20.03_150 reference_value: -0.197 group: NobleGases tags: "O-Xe,O1-Xe,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.03 hydogenperoxide--xenon 2.00 curve: 4.20.03 curve_name: hydogenperoxide--xenon curve_x: 2.00 shortname: 4.20.03_2.00_hydogenperoxide--xenon geometry: NCIA_D442x10:4.20.03_200 reference_value: -0.038 group: NobleGases tags: "O-Xe,O1-Xe,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.04 acetone--xenon 0.80 curve: 4.20.04 curve_name: acetone--xenon curve_x: 0.80 shortname: 4.20.04_0.80_acetone--xenon geometry: NCIA_D442x10:4.20.04_080 reference_value: 2.448 group: NobleGases tags: "O-Xe,O2-Xe,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.04 acetone--xenon 0.85 curve: 4.20.04 curve_name: acetone--xenon curve_x: 0.85 shortname: 4.20.04_0.85_acetone--xenon geometry: NCIA_D442x10:4.20.04_085 reference_value: 0.187 group: NobleGases tags: "O-Xe,O2-Xe,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.04 acetone--xenon 0.90 curve: 4.20.04 curve_name: acetone--xenon curve_x: 0.90 shortname: 4.20.04_0.90_acetone--xenon geometry: NCIA_D442x10:4.20.04_090 reference_value: -0.888 group: NobleGases tags: "O-Xe,O2-Xe,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.04 acetone--xenon 0.95 curve: 4.20.04 curve_name: acetone--xenon curve_x: 0.95 shortname: 4.20.04_0.95_acetone--xenon geometry: NCIA_D442x10:4.20.04_095 reference_value: -1.304 group: NobleGases tags: "O-Xe,O2-Xe,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.04 acetone--xenon 1.00 curve: 4.20.04 curve_name: acetone--xenon curve_x: 1.00 shortname: 4.20.04_1.00_acetone--xenon geometry: NCIA_D442x10:4.20.04_100 reference_value: -1.375 group: NobleGases tags: "O-Xe,O2-Xe,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.04 acetone--xenon 1.05 curve: 4.20.04 curve_name: acetone--xenon curve_x: 1.05 shortname: 4.20.04_1.05_acetone--xenon geometry: NCIA_D442x10:4.20.04_105 reference_value: -1.281 group: NobleGases tags: "O-Xe,O2-Xe,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.04 acetone--xenon 1.10 curve: 4.20.04 curve_name: acetone--xenon curve_x: 1.10 shortname: 4.20.04_1.10_acetone--xenon geometry: NCIA_D442x10:4.20.04_110 reference_value: -1.122 group: NobleGases tags: "O-Xe,O2-Xe,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.04 acetone--xenon 1.25 curve: 4.20.04 curve_name: acetone--xenon curve_x: 1.25 shortname: 4.20.04_1.25_acetone--xenon geometry: NCIA_D442x10:4.20.04_125 reference_value: -0.644 group: NobleGases tags: "O-Xe,O2-Xe,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.04 acetone--xenon 1.50 curve: 4.20.04 curve_name: acetone--xenon curve_x: 1.50 shortname: 4.20.04_1.50_acetone--xenon geometry: NCIA_D442x10:4.20.04_150 reference_value: -0.232 group: NobleGases tags: "O-Xe,O2-Xe,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.04 acetone--xenon 2.00 curve: 4.20.04 curve_name: acetone--xenon curve_x: 2.00 shortname: 4.20.04_2.00_acetone--xenon geometry: NCIA_D442x10:4.20.04_200 reference_value: -0.042 group: NobleGases tags: "O-Xe,O2-Xe,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.01 borazine--helium 0.80 curve: 4.21.01 curve_name: borazine--helium curve_x: 0.80 shortname: 4.21.01_0.80_borazine--helium geometry: NCIA_D442x10:4.21.01_080 reference_value: 0.020 group: NobleGases tags: "B-He,B0-He,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.01 borazine--helium 0.85 curve: 4.21.01 curve_name: borazine--helium curve_x: 0.85 shortname: 4.21.01_0.85_borazine--helium geometry: NCIA_D442x10:4.21.01_085 reference_value: -0.037 group: NobleGases tags: "B-He,B0-He,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.01 borazine--helium 0.90 curve: 4.21.01 curve_name: borazine--helium curve_x: 0.90 shortname: 4.21.01_0.90_borazine--helium geometry: NCIA_D442x10:4.21.01_090 reference_value: -0.062 group: NobleGases tags: "B-He,B0-He,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.01 borazine--helium 0.95 curve: 4.21.01 curve_name: borazine--helium curve_x: 0.95 shortname: 4.21.01_0.95_borazine--helium geometry: NCIA_D442x10:4.21.01_095 reference_value: -0.069 group: NobleGases tags: "B-He,B0-He,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.01 borazine--helium 1.00 curve: 4.21.01 curve_name: borazine--helium curve_x: 1.00 shortname: 4.21.01_1.00_borazine--helium geometry: NCIA_D442x10:4.21.01_100 reference_value: -0.066 group: NobleGases tags: "B-He,B0-He,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.01 borazine--helium 1.05 curve: 4.21.01 curve_name: borazine--helium curve_x: 1.05 shortname: 4.21.01_1.05_borazine--helium geometry: NCIA_D442x10:4.21.01_105 reference_value: -0.060 group: NobleGases tags: "B-He,B0-He,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.01 borazine--helium 1.10 curve: 4.21.01 curve_name: borazine--helium curve_x: 1.10 shortname: 4.21.01_1.10_borazine--helium geometry: NCIA_D442x10:4.21.01_110 reference_value: -0.051 group: NobleGases tags: "B-He,B0-He,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.01 borazine--helium 1.25 curve: 4.21.01 curve_name: borazine--helium curve_x: 1.25 shortname: 4.21.01_1.25_borazine--helium geometry: NCIA_D442x10:4.21.01_125 reference_value: -0.031 group: NobleGases tags: "B-He,B0-He,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.01 borazine--helium 1.50 curve: 4.21.01 curve_name: borazine--helium curve_x: 1.50 shortname: 4.21.01_1.50_borazine--helium geometry: NCIA_D442x10:4.21.01_150 reference_value: -0.012 group: NobleGases tags: "B-He,B0-He,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.01 borazine--helium 2.00 curve: 4.21.01 curve_name: borazine--helium curve_x: 2.00 shortname: 4.21.01_2.00_borazine--helium geometry: NCIA_D442x10:4.21.01_200 reference_value: -0.003 group: NobleGases tags: "B-He,B0-He,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.04 nidopentaborane--helium 0.80 curve: 4.21.04 curve_name: nidopentaborane--helium curve_x: 0.80 shortname: 4.21.04_0.80_nidopentaborane--helium geometry: NCIA_D442x10:4.21.04_080 reference_value: 0.231 group: NobleGases tags: "B-He,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.04 nidopentaborane--helium 0.85 curve: 4.21.04 curve_name: nidopentaborane--helium curve_x: 0.85 shortname: 4.21.04_0.85_nidopentaborane--helium geometry: NCIA_D442x10:4.21.04_085 reference_value: 0.007 group: NobleGases tags: "B-He,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.04 nidopentaborane--helium 0.90 curve: 4.21.04 curve_name: nidopentaborane--helium curve_x: 0.90 shortname: 4.21.04_0.90_nidopentaborane--helium geometry: NCIA_D442x10:4.21.04_090 reference_value: -0.097 group: NobleGases tags: "B-He,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.04 nidopentaborane--helium 0.95 curve: 4.21.04 curve_name: nidopentaborane--helium curve_x: 0.95 shortname: 4.21.04_0.95_nidopentaborane--helium geometry: NCIA_D442x10:4.21.04_095 reference_value: -0.135 group: NobleGases tags: "B-He,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.04 nidopentaborane--helium 1.00 curve: 4.21.04 curve_name: nidopentaborane--helium curve_x: 1.00 shortname: 4.21.04_1.00_nidopentaborane--helium geometry: NCIA_D442x10:4.21.04_100 reference_value: -0.142 group: NobleGases tags: "B-He,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.04 nidopentaborane--helium 1.05 curve: 4.21.04 curve_name: nidopentaborane--helium curve_x: 1.05 shortname: 4.21.04_1.05_nidopentaborane--helium geometry: NCIA_D442x10:4.21.04_105 reference_value: -0.132 group: NobleGases tags: "B-He,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.04 nidopentaborane--helium 1.10 curve: 4.21.04 curve_name: nidopentaborane--helium curve_x: 1.10 shortname: 4.21.04_1.10_nidopentaborane--helium geometry: NCIA_D442x10:4.21.04_110 reference_value: -0.116 group: NobleGases tags: "B-He,scaling=1.10" - 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!ruby/object:ProtocolDataset::DataSetItem name: 4.23.01 borazine--argon 1.05 curve: 4.23.01 curve_name: borazine--argon curve_x: 1.05 shortname: 4.23.01_1.05_borazine--argon geometry: NCIA_D442x10:4.23.01_105 reference_value: -0.931 group: NobleGases tags: "B-Ar,B0-Ar,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.01 borazine--argon 1.10 curve: 4.23.01 curve_name: borazine--argon curve_x: 1.10 shortname: 4.23.01_1.10_borazine--argon geometry: NCIA_D442x10:4.23.01_110 reference_value: -0.804 group: NobleGases tags: "B-Ar,B0-Ar,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.01 borazine--argon 1.25 curve: 4.23.01 curve_name: borazine--argon curve_x: 1.25 shortname: 4.23.01_1.25_borazine--argon geometry: NCIA_D442x10:4.23.01_125 reference_value: -0.433 group: NobleGases tags: "B-Ar,B0-Ar,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.01 borazine--argon 1.50 curve: 4.23.01 curve_name: borazine--argon curve_x: 1.50 shortname: 4.23.01_1.50_borazine--argon geometry: NCIA_D442x10:4.23.01_150 reference_value: -0.143 group: NobleGases tags: "B-Ar,B0-Ar,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.01 borazine--argon 2.00 curve: 4.23.01 curve_name: borazine--argon curve_x: 2.00 shortname: 4.23.01_2.00_borazine--argon geometry: NCIA_D442x10:4.23.01_200 reference_value: -0.024 group: NobleGases tags: "B-Ar,B0-Ar,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.04 nidopentaborane--argon 0.80 curve: 4.23.04 curve_name: nidopentaborane--argon curve_x: 0.80 shortname: 4.23.04_0.80_nidopentaborane--argon geometry: NCIA_D442x10:4.23.04_080 reference_value: 1.326 group: NobleGases tags: "B-Ar,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.04 nidopentaborane--argon 0.85 curve: 4.23.04 curve_name: nidopentaborane--argon curve_x: 0.85 shortname: 4.23.04_0.85_nidopentaborane--argon geometry: NCIA_D442x10:4.23.04_085 reference_value: 0.047 group: NobleGases tags: "B-Ar,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.04 nidopentaborane--argon 0.90 curve: 4.23.04 curve_name: nidopentaborane--argon curve_x: 0.90 shortname: 4.23.04_0.90_nidopentaborane--argon geometry: NCIA_D442x10:4.23.04_090 reference_value: -0.555 group: NobleGases tags: "B-Ar,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.04 nidopentaborane--argon 0.95 curve: 4.23.04 curve_name: nidopentaborane--argon curve_x: 0.95 shortname: 4.23.04_0.95_nidopentaborane--argon geometry: NCIA_D442x10:4.23.04_095 reference_value: -0.783 group: NobleGases tags: "B-Ar,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.04 nidopentaborane--argon 1.00 curve: 4.23.04 curve_name: nidopentaborane--argon curve_x: 1.00 shortname: 4.23.04_1.00_nidopentaborane--argon geometry: NCIA_D442x10:4.23.04_100 reference_value: -0.817 group: NobleGases tags: "B-Ar,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.04 nidopentaborane--argon 1.05 curve: 4.23.04 curve_name: nidopentaborane--argon curve_x: 1.05 shortname: 4.23.04_1.05_nidopentaborane--argon geometry: NCIA_D442x10:4.23.04_105 reference_value: -0.759 group: NobleGases tags: "B-Ar,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.04 nidopentaborane--argon 1.10 curve: 4.23.04 curve_name: nidopentaborane--argon curve_x: 1.10 shortname: 4.23.04_1.10_nidopentaborane--argon geometry: NCIA_D442x10:4.23.04_110 reference_value: -0.664 group: NobleGases tags: "B-Ar,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.04 nidopentaborane--argon 1.25 curve: 4.23.04 curve_name: nidopentaborane--argon curve_x: 1.25 shortname: 4.23.04_1.25_nidopentaborane--argon geometry: NCIA_D442x10:4.23.04_125 reference_value: -0.385 group: NobleGases tags: "B-Ar,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.04 nidopentaborane--argon 1.50 curve: 4.23.04 curve_name: nidopentaborane--argon curve_x: 1.50 shortname: 4.23.04_1.50_nidopentaborane--argon geometry: NCIA_D442x10:4.23.04_150 reference_value: -0.143 group: NobleGases tags: "B-Ar,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.04 nidopentaborane--argon 2.00 curve: 4.23.04 curve_name: nidopentaborane--argon curve_x: 2.00 shortname: 4.23.04_2.00_nidopentaborane--argon geometry: NCIA_D442x10:4.23.04_200 reference_value: -0.027 group: NobleGases tags: "B-Ar,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24.01 borazine--krypton 0.80 curve: 4.24.01 curve_name: borazine--krypton curve_x: 0.80 shortname: 4.24.01_0.80_borazine--krypton geometry: NCIA_D442x10:4.24.01_080 reference_value: 3.608 group: NobleGases tags: "B-Kr,B0-Kr,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24.01 borazine--krypton 0.85 curve: 4.24.01 curve_name: borazine--krypton curve_x: 0.85 shortname: 4.24.01_0.85_borazine--krypton geometry: NCIA_D442x10:4.24.01_085 reference_value: 0.725 group: NobleGases tags: "B-Kr,B0-Kr,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24.01 borazine--krypton 0.90 curve: 4.24.01 curve_name: borazine--krypton curve_x: 0.90 shortname: 4.24.01_0.90_borazine--krypton geometry: NCIA_D442x10:4.24.01_090 reference_value: -0.623 group: NobleGases tags: "B-Kr,B0-Kr,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24.01 borazine--krypton 0.95 curve: 4.24.01 curve_name: borazine--krypton curve_x: 0.95 shortname: 4.24.01_0.95_borazine--krypton geometry: NCIA_D442x10:4.24.01_095 reference_value: -1.146 group: NobleGases tags: "B-Kr,B0-Kr,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24.01 borazine--krypton 1.00 curve: 4.24.01 curve_name: borazine--krypton curve_x: 1.00 shortname: 4.24.01_1.00_borazine--krypton geometry: NCIA_D442x10:4.24.01_100 reference_value: -1.253 group: NobleGases tags: "B-Kr,B0-Kr,scaling=1.00,equilibrium,cluster100,cluster200" - 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!ruby/object:ProtocolDataset::DataSetItem name: 4.24.01 borazine--krypton 2.00 curve: 4.24.01 curve_name: borazine--krypton curve_x: 2.00 shortname: 4.24.01_2.00_borazine--krypton geometry: NCIA_D442x10:4.24.01_200 reference_value: -0.030 group: NobleGases tags: "B-Kr,B0-Kr,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24.04 nidopentaborane--krypton 0.80 curve: 4.24.04 curve_name: nidopentaborane--krypton curve_x: 0.80 shortname: 4.24.04_0.80_nidopentaborane--krypton geometry: NCIA_D442x10:4.24.04_080 reference_value: 1.705 group: NobleGases tags: "B-Kr,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24.04 nidopentaborane--krypton 0.85 curve: 4.24.04 curve_name: nidopentaborane--krypton curve_x: 0.85 shortname: 4.24.04_0.85_nidopentaborane--krypton geometry: NCIA_D442x10:4.24.04_085 reference_value: 0.097 group: NobleGases tags: "B-Kr,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24.04 nidopentaborane--krypton 0.90 curve: 4.24.04 curve_name: nidopentaborane--krypton curve_x: 0.90 shortname: 4.24.04_0.90_nidopentaborane--krypton geometry: NCIA_D442x10:4.24.04_090 reference_value: -0.669 group: NobleGases tags: "B-Kr,scaling=0.90" - 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!ruby/object:ProtocolDataset::DataSetItem name: 4.25.01 borazine--xenon 1.05 curve: 4.25.01 curve_name: borazine--xenon curve_x: 1.05 shortname: 4.25.01_1.05_borazine--xenon geometry: NCIA_D442x10:4.25.01_105 reference_value: -1.453 group: NobleGases tags: "B-Xe,B0-Xe,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.25.01 borazine--xenon 1.10 curve: 4.25.01 curve_name: borazine--xenon curve_x: 1.10 shortname: 4.25.01_1.10_borazine--xenon geometry: NCIA_D442x10:4.25.01_110 reference_value: -1.258 group: NobleGases tags: "B-Xe,B0-Xe,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.25.01 borazine--xenon 1.25 curve: 4.25.01 curve_name: borazine--xenon curve_x: 1.25 shortname: 4.25.01_1.25_borazine--xenon geometry: NCIA_D442x10:4.25.01_125 reference_value: -0.679 group: NobleGases tags: "B-Xe,B0-Xe,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.25.01 borazine--xenon 1.50 curve: 4.25.01 curve_name: borazine--xenon curve_x: 1.50 shortname: 4.25.01_1.50_borazine--xenon geometry: NCIA_D442x10:4.25.01_150 reference_value: -0.222 group: NobleGases tags: "B-Xe,B0-Xe,scaling=1.50,cluster100,cluster200" - 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!ruby/object:ProtocolDataset::DataSetItem name: 4.26.04 diphosphene--helium 0.85 curve: 4.26.04 curve_name: diphosphene--helium curve_x: 0.85 shortname: 4.26.04_0.85_diphosphene--helium geometry: NCIA_D442x10:4.26.04_085 reference_value: 0.008 group: NobleGases tags: "P-He,P2-He,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26.04 diphosphene--helium 0.90 curve: 4.26.04 curve_name: diphosphene--helium curve_x: 0.90 shortname: 4.26.04_0.90_diphosphene--helium geometry: NCIA_D442x10:4.26.04_090 reference_value: -0.045 group: NobleGases tags: "P-He,P2-He,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26.04 diphosphene--helium 0.95 curve: 4.26.04 curve_name: diphosphene--helium curve_x: 0.95 shortname: 4.26.04_0.95_diphosphene--helium geometry: NCIA_D442x10:4.26.04_095 reference_value: -0.065 group: NobleGases tags: "P-He,P2-He,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26.04 diphosphene--helium 1.00 curve: 4.26.04 curve_name: diphosphene--helium curve_x: 1.00 shortname: 4.26.04_1.00_diphosphene--helium geometry: NCIA_D442x10:4.26.04_100 reference_value: -0.068 group: NobleGases tags: "P-He,P2-He,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26.04 diphosphene--helium 1.05 curve: 4.26.04 curve_name: diphosphene--helium curve_x: 1.05 shortname: 4.26.04_1.05_diphosphene--helium geometry: NCIA_D442x10:4.26.04_105 reference_value: -0.064 group: NobleGases tags: "P-He,P2-He,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26.04 diphosphene--helium 1.10 curve: 4.26.04 curve_name: diphosphene--helium curve_x: 1.10 shortname: 4.26.04_1.10_diphosphene--helium geometry: NCIA_D442x10:4.26.04_110 reference_value: -0.057 group: NobleGases tags: "P-He,P2-He,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26.04 diphosphene--helium 1.25 curve: 4.26.04 curve_name: diphosphene--helium curve_x: 1.25 shortname: 4.26.04_1.25_diphosphene--helium geometry: NCIA_D442x10:4.26.04_125 reference_value: -0.034 group: NobleGases tags: "P-He,P2-He,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26.04 diphosphene--helium 1.50 curve: 4.26.04 curve_name: diphosphene--helium curve_x: 1.50 shortname: 4.26.04_1.50_diphosphene--helium geometry: NCIA_D442x10:4.26.04_150 reference_value: -0.013 group: NobleGases tags: "P-He,P2-He,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26.04 diphosphene--helium 2.00 curve: 4.26.04 curve_name: diphosphene--helium curve_x: 2.00 shortname: 4.26.04_2.00_diphosphene--helium geometry: NCIA_D442x10:4.26.04_200 reference_value: -0.003 group: NobleGases tags: "P-He,P2-He,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.01 phosphorine--neon 0.80 curve: 4.27.01 curve_name: phosphorine--neon curve_x: 0.80 shortname: 4.27.01_0.80_phosphorine--neon geometry: NCIA_D442x10:4.27.01_080 reference_value: 1.355 group: NobleGases tags: "P-Ne,P0-Ne,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.01 phosphorine--neon 0.85 curve: 4.27.01 curve_name: phosphorine--neon curve_x: 0.85 shortname: 4.27.01_0.85_phosphorine--neon geometry: NCIA_D442x10:4.27.01_085 reference_value: 0.322 group: NobleGases tags: "P-Ne,P0-Ne,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.01 phosphorine--neon 0.90 curve: 4.27.01 curve_name: phosphorine--neon curve_x: 0.90 shortname: 4.27.01_0.90_phosphorine--neon geometry: NCIA_D442x10:4.27.01_090 reference_value: -0.170 group: NobleGases tags: "P-Ne,P0-Ne,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.01 phosphorine--neon 0.95 curve: 4.27.01 curve_name: phosphorine--neon curve_x: 0.95 shortname: 4.27.01_0.95_phosphorine--neon geometry: NCIA_D442x10:4.27.01_095 reference_value: -0.370 group: NobleGases tags: "P-Ne,P0-Ne,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.01 phosphorine--neon 1.00 curve: 4.27.01 curve_name: phosphorine--neon curve_x: 1.00 shortname: 4.27.01_1.00_phosphorine--neon geometry: NCIA_D442x10:4.27.01_100 reference_value: -0.421 group: NobleGases tags: "P-Ne,P0-Ne,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.01 phosphorine--neon 1.05 curve: 4.27.01 curve_name: phosphorine--neon curve_x: 1.05 shortname: 4.27.01_1.05_phosphorine--neon geometry: NCIA_D442x10:4.27.01_105 reference_value: -0.404 group: NobleGases tags: "P-Ne,P0-Ne,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.01 phosphorine--neon 1.10 curve: 4.27.01 curve_name: phosphorine--neon curve_x: 1.10 shortname: 4.27.01_1.10_phosphorine--neon geometry: NCIA_D442x10:4.27.01_110 reference_value: -0.358 group: NobleGases tags: "P-Ne,P0-Ne,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.01 phosphorine--neon 1.25 curve: 4.27.01 curve_name: phosphorine--neon curve_x: 1.25 shortname: 4.27.01_1.25_phosphorine--neon geometry: NCIA_D442x10:4.27.01_125 reference_value: -0.205 group: NobleGases tags: "P-Ne,P0-Ne,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.01 phosphorine--neon 1.50 curve: 4.27.01 curve_name: phosphorine--neon curve_x: 1.50 shortname: 4.27.01_1.50_phosphorine--neon geometry: NCIA_D442x10:4.27.01_150 reference_value: -0.072 group: NobleGases tags: "P-Ne,P0-Ne,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.01 phosphorine--neon 2.00 curve: 4.27.01 curve_name: phosphorine--neon curve_x: 2.00 shortname: 4.27.01_2.00_phosphorine--neon geometry: NCIA_D442x10:4.27.01_200 reference_value: -0.012 group: NobleGases tags: "P-Ne,P0-Ne,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.02 phosphine--neon 0.80 curve: 4.27.02 curve_name: phosphine--neon curve_x: 0.80 shortname: 4.27.02_0.80_phosphine--neon geometry: NCIA_D442x10:4.27.02_080 reference_value: 0.885 group: NobleGases tags: "P-Ne,P1-Ne,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.02 phosphine--neon 0.85 curve: 4.27.02 curve_name: phosphine--neon curve_x: 0.85 shortname: 4.27.02_0.85_phosphine--neon geometry: NCIA_D442x10:4.27.02_085 reference_value: 0.263 group: NobleGases tags: "P-Ne,P1-Ne,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.02 phosphine--neon 0.90 curve: 4.27.02 curve_name: phosphine--neon curve_x: 0.90 shortname: 4.27.02_0.90_phosphine--neon geometry: NCIA_D442x10:4.27.02_090 reference_value: -0.034 group: NobleGases tags: "P-Ne,P1-Ne,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.02 phosphine--neon 0.95 curve: 4.27.02 curve_name: phosphine--neon curve_x: 0.95 shortname: 4.27.02_0.95_phosphine--neon geometry: NCIA_D442x10:4.27.02_095 reference_value: -0.159 group: NobleGases tags: "P-Ne,P1-Ne,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.02 phosphine--neon 1.00 curve: 4.27.02 curve_name: phosphine--neon curve_x: 1.00 shortname: 4.27.02_1.00_phosphine--neon geometry: NCIA_D442x10:4.27.02_100 reference_value: -0.196 group: NobleGases tags: "P-Ne,P1-Ne,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.02 phosphine--neon 1.05 curve: 4.27.02 curve_name: phosphine--neon curve_x: 1.05 shortname: 4.27.02_1.05_phosphine--neon geometry: NCIA_D442x10:4.27.02_105 reference_value: -0.192 group: NobleGases tags: "P-Ne,P1-Ne,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.02 phosphine--neon 1.10 curve: 4.27.02 curve_name: phosphine--neon curve_x: 1.10 shortname: 4.27.02_1.10_phosphine--neon geometry: NCIA_D442x10:4.27.02_110 reference_value: -0.171 group: NobleGases tags: "P-Ne,P1-Ne,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.02 phosphine--neon 1.25 curve: 4.27.02 curve_name: phosphine--neon curve_x: 1.25 shortname: 4.27.02_1.25_phosphine--neon geometry: NCIA_D442x10:4.27.02_125 reference_value: -0.099 group: NobleGases tags: "P-Ne,P1-Ne,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.02 phosphine--neon 1.50 curve: 4.27.02 curve_name: phosphine--neon curve_x: 1.50 shortname: 4.27.02_1.50_phosphine--neon geometry: NCIA_D442x10:4.27.02_150 reference_value: -0.035 group: NobleGases tags: "P-Ne,P1-Ne,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.02 phosphine--neon 2.00 curve: 4.27.02 curve_name: phosphine--neon curve_x: 2.00 shortname: 4.27.02_2.00_phosphine--neon geometry: NCIA_D442x10:4.27.02_200 reference_value: -0.006 group: NobleGases tags: "P-Ne,P1-Ne,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.05 diphosphene--neon 0.80 curve: 4.27.05 curve_name: diphosphene--neon curve_x: 0.80 shortname: 4.27.05_0.80_diphosphene--neon geometry: NCIA_D442x10:4.27.05_080 reference_value: 0.540 group: NobleGases tags: "P-Ne,P2-Ne,scaling=0.80,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.05 diphosphene--neon 0.85 curve: 4.27.05 curve_name: diphosphene--neon curve_x: 0.85 shortname: 4.27.05_0.85_diphosphene--neon geometry: NCIA_D442x10:4.27.05_085 reference_value: 0.142 group: NobleGases tags: "P-Ne,P2-Ne,scaling=0.85,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.05 diphosphene--neon 0.90 curve: 4.27.05 curve_name: diphosphene--neon curve_x: 0.90 shortname: 4.27.05_0.90_diphosphene--neon geometry: NCIA_D442x10:4.27.05_090 reference_value: -0.056 group: NobleGases tags: "P-Ne,P2-Ne,scaling=0.90,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.05 diphosphene--neon 0.95 curve: 4.27.05 curve_name: diphosphene--neon curve_x: 0.95 shortname: 4.27.05_0.95_diphosphene--neon geometry: NCIA_D442x10:4.27.05_095 reference_value: -0.142 group: NobleGases tags: "P-Ne,P2-Ne,scaling=0.95,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.05 diphosphene--neon 1.00 curve: 4.27.05 curve_name: diphosphene--neon curve_x: 1.00 shortname: 4.27.05_1.00_diphosphene--neon geometry: NCIA_D442x10:4.27.05_100 reference_value: -0.169 group: NobleGases tags: "P-Ne,P2-Ne,scaling=1.00,equilibrium,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.05 diphosphene--neon 1.05 curve: 4.27.05 curve_name: diphosphene--neon curve_x: 1.05 shortname: 4.27.05_1.05_diphosphene--neon geometry: NCIA_D442x10:4.27.05_105 reference_value: -0.168 group: NobleGases tags: "P-Ne,P2-Ne,scaling=1.05,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.05 diphosphene--neon 1.10 curve: 4.27.05 curve_name: diphosphene--neon curve_x: 1.10 shortname: 4.27.05_1.10_diphosphene--neon geometry: NCIA_D442x10:4.27.05_110 reference_value: -0.154 group: NobleGases tags: "P-Ne,P2-Ne,scaling=1.10,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.05 diphosphene--neon 1.25 curve: 4.27.05 curve_name: diphosphene--neon curve_x: 1.25 shortname: 4.27.05_1.25_diphosphene--neon geometry: NCIA_D442x10:4.27.05_125 reference_value: -0.094 group: NobleGases tags: "P-Ne,P2-Ne,scaling=1.25,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.05 diphosphene--neon 1.50 curve: 4.27.05 curve_name: diphosphene--neon curve_x: 1.50 shortname: 4.27.05_1.50_diphosphene--neon geometry: NCIA_D442x10:4.27.05_150 reference_value: -0.037 group: NobleGases tags: "P-Ne,P2-Ne,scaling=1.50,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.05 diphosphene--neon 2.00 curve: 4.27.05 curve_name: diphosphene--neon curve_x: 2.00 shortname: 4.27.05_2.00_diphosphene--neon geometry: NCIA_D442x10:4.27.05_200 reference_value: -0.008 group: NobleGases tags: "P-Ne,P2-Ne,scaling=2.00,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.01 phosphorine--argon 0.80 curve: 4.28.01 curve_name: phosphorine--argon curve_x: 0.80 shortname: 4.28.01_0.80_phosphorine--argon geometry: NCIA_D442x10:4.28.01_080 reference_value: 2.988 group: NobleGases tags: "P-Ar,P0-Ar,scaling=0.80,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.01 phosphorine--argon 0.85 curve: 4.28.01 curve_name: phosphorine--argon curve_x: 0.85 shortname: 4.28.01_0.85_phosphorine--argon geometry: NCIA_D442x10:4.28.01_085 reference_value: 0.481 group: NobleGases tags: "P-Ar,P0-Ar,scaling=0.85,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.01 phosphorine--argon 0.90 curve: 4.28.01 curve_name: phosphorine--argon curve_x: 0.90 shortname: 4.28.01_0.90_phosphorine--argon geometry: NCIA_D442x10:4.28.01_090 reference_value: -0.685 group: NobleGases tags: "P-Ar,P0-Ar,scaling=0.90,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.01 phosphorine--argon 0.95 curve: 4.28.01 curve_name: phosphorine--argon curve_x: 0.95 shortname: 4.28.01_0.95_phosphorine--argon geometry: NCIA_D442x10:4.28.01_095 reference_value: -1.129 group: NobleGases tags: "P-Ar,P0-Ar,scaling=0.95,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.01 phosphorine--argon 1.00 curve: 4.28.01 curve_name: phosphorine--argon curve_x: 1.00 shortname: 4.28.01_1.00_phosphorine--argon geometry: NCIA_D442x10:4.28.01_100 reference_value: -1.208 group: NobleGases tags: "P-Ar,P0-Ar,scaling=1.00,equilibrium,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.01 phosphorine--argon 1.05 curve: 4.28.01 curve_name: phosphorine--argon curve_x: 1.05 shortname: 4.28.01_1.05_phosphorine--argon geometry: NCIA_D442x10:4.28.01_105 reference_value: -1.121 group: NobleGases tags: "P-Ar,P0-Ar,scaling=1.05,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.01 phosphorine--argon 1.10 curve: 4.28.01 curve_name: phosphorine--argon curve_x: 1.10 shortname: 4.28.01_1.10_phosphorine--argon geometry: NCIA_D442x10:4.28.01_110 reference_value: -0.972 group: NobleGases tags: "P-Ar,P0-Ar,scaling=1.10,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.01 phosphorine--argon 1.25 curve: 4.28.01 curve_name: phosphorine--argon curve_x: 1.25 shortname: 4.28.01_1.25_phosphorine--argon geometry: NCIA_D442x10:4.28.01_125 reference_value: -0.537 group: NobleGases tags: "P-Ar,P0-Ar,scaling=1.25,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.01 phosphorine--argon 1.50 curve: 4.28.01 curve_name: phosphorine--argon curve_x: 1.50 shortname: 4.28.01_1.50_phosphorine--argon geometry: NCIA_D442x10:4.28.01_150 reference_value: -0.182 group: NobleGases tags: "P-Ar,P0-Ar,scaling=1.50,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.01 phosphorine--argon 2.00 curve: 4.28.01 curve_name: phosphorine--argon curve_x: 2.00 shortname: 4.28.01_2.00_phosphorine--argon geometry: NCIA_D442x10:4.28.01_200 reference_value: -0.030 group: NobleGases tags: "P-Ar,P0-Ar,scaling=2.00,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.04 diphosphine--argon 0.80 curve: 4.28.04 curve_name: diphosphine--argon curve_x: 0.80 shortname: 4.28.04_0.80_diphosphine--argon geometry: NCIA_D442x10:4.28.04_080 reference_value: 1.268 group: NobleGases tags: "P-Ar,P1-Ar,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.04 diphosphine--argon 0.85 curve: 4.28.04 curve_name: diphosphine--argon curve_x: 0.85 shortname: 4.28.04_0.85_diphosphine--argon geometry: NCIA_D442x10:4.28.04_085 reference_value: 0.017 group: NobleGases tags: "P-Ar,P1-Ar,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.04 diphosphine--argon 0.90 curve: 4.28.04 curve_name: diphosphine--argon curve_x: 0.90 shortname: 4.28.04_0.90_diphosphine--argon geometry: NCIA_D442x10:4.28.04_090 reference_value: -0.589 group: NobleGases tags: "P-Ar,P1-Ar,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.04 diphosphine--argon 0.95 curve: 4.28.04 curve_name: diphosphine--argon curve_x: 0.95 shortname: 4.28.04_0.95_diphosphine--argon geometry: NCIA_D442x10:4.28.04_095 reference_value: -0.828 group: NobleGases tags: "P-Ar,P1-Ar,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.04 diphosphine--argon 1.00 curve: 4.28.04 curve_name: diphosphine--argon curve_x: 1.00 shortname: 4.28.04_1.00_diphosphine--argon geometry: NCIA_D442x10:4.28.04_100 reference_value: -0.870 group: NobleGases tags: "P-Ar,P1-Ar,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.04 diphosphine--argon 1.05 curve: 4.28.04 curve_name: diphosphine--argon curve_x: 1.05 shortname: 4.28.04_1.05_diphosphine--argon geometry: NCIA_D442x10:4.28.04_105 reference_value: -0.814 group: NobleGases tags: "P-Ar,P1-Ar,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.04 diphosphine--argon 1.10 curve: 4.28.04 curve_name: diphosphine--argon curve_x: 1.10 shortname: 4.28.04_1.10_diphosphine--argon geometry: NCIA_D442x10:4.28.04_110 reference_value: -0.720 group: NobleGases tags: "P-Ar,P1-Ar,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.04 diphosphine--argon 1.25 curve: 4.28.04 curve_name: diphosphine--argon curve_x: 1.25 shortname: 4.28.04_1.25_diphosphine--argon geometry: NCIA_D442x10:4.28.04_125 reference_value: -0.426 group: NobleGases tags: "P-Ar,P1-Ar,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.04 diphosphine--argon 1.50 curve: 4.28.04 curve_name: diphosphine--argon curve_x: 1.50 shortname: 4.28.04_1.50_diphosphine--argon geometry: NCIA_D442x10:4.28.04_150 reference_value: -0.162 group: NobleGases tags: "P-Ar,P1-Ar,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.04 diphosphine--argon 2.00 curve: 4.28.04 curve_name: diphosphine--argon curve_x: 2.00 shortname: 4.28.04_2.00_diphosphine--argon geometry: NCIA_D442x10:4.28.04_200 reference_value: -0.030 group: NobleGases tags: "P-Ar,P1-Ar,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.05 diphosphene--argon 0.80 curve: 4.28.05 curve_name: diphosphene--argon curve_x: 0.80 shortname: 4.28.05_0.80_diphosphene--argon geometry: NCIA_D442x10:4.28.05_080 reference_value: 1.067 group: NobleGases tags: "P-Ar,P2-Ar,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.05 diphosphene--argon 0.85 curve: 4.28.05 curve_name: diphosphene--argon curve_x: 0.85 shortname: 4.28.05_0.85_diphosphene--argon geometry: NCIA_D442x10:4.28.05_085 reference_value: 0.079 group: NobleGases tags: "P-Ar,P2-Ar,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.05 diphosphene--argon 0.90 curve: 4.28.05 curve_name: diphosphene--argon curve_x: 0.90 shortname: 4.28.05_0.90_diphosphene--argon geometry: NCIA_D442x10:4.28.05_090 reference_value: -0.421 group: NobleGases tags: "P-Ar,P2-Ar,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.05 diphosphene--argon 0.95 curve: 4.28.05 curve_name: diphosphene--argon curve_x: 0.95 shortname: 4.28.05_0.95_diphosphene--argon geometry: NCIA_D442x10:4.28.05_095 reference_value: -0.638 group: NobleGases tags: "P-Ar,P2-Ar,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.05 diphosphene--argon 1.00 curve: 4.28.05 curve_name: diphosphene--argon curve_x: 1.00 shortname: 4.28.05_1.00_diphosphene--argon geometry: NCIA_D442x10:4.28.05_100 reference_value: -0.693 group: NobleGases tags: "P-Ar,P2-Ar,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.05 diphosphene--argon 1.05 curve: 4.28.05 curve_name: diphosphene--argon curve_x: 1.05 shortname: 4.28.05_1.05_diphosphene--argon geometry: NCIA_D442x10:4.28.05_105 reference_value: -0.666 group: NobleGases tags: "P-Ar,P2-Ar,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.05 diphosphene--argon 1.10 curve: 4.28.05 curve_name: diphosphene--argon curve_x: 1.10 shortname: 4.28.05_1.10_diphosphene--argon geometry: NCIA_D442x10:4.28.05_110 reference_value: -0.601 group: NobleGases tags: "P-Ar,P2-Ar,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.05 diphosphene--argon 1.25 curve: 4.28.05 curve_name: diphosphene--argon curve_x: 1.25 shortname: 4.28.05_1.25_diphosphene--argon geometry: NCIA_D442x10:4.28.05_125 reference_value: -0.375 group: NobleGases tags: "P-Ar,P2-Ar,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.05 diphosphene--argon 1.50 curve: 4.28.05 curve_name: diphosphene--argon curve_x: 1.50 shortname: 4.28.05_1.50_diphosphene--argon geometry: NCIA_D442x10:4.28.05_150 reference_value: -0.150 group: NobleGases tags: "P-Ar,P2-Ar,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.05 diphosphene--argon 2.00 curve: 4.28.05 curve_name: diphosphene--argon curve_x: 2.00 shortname: 4.28.05_2.00_diphosphene--argon geometry: NCIA_D442x10:4.28.05_200 reference_value: -0.030 group: NobleGases tags: "P-Ar,P2-Ar,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.01 phosphorine--krypton 0.80 curve: 4.29.01 curve_name: phosphorine--krypton curve_x: 0.80 shortname: 4.29.01_0.80_phosphorine--krypton geometry: NCIA_D442x10:4.29.01_080 reference_value: 3.784 group: NobleGases tags: "P-Kr,P0-Kr,scaling=0.80,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.01 phosphorine--krypton 0.85 curve: 4.29.01 curve_name: phosphorine--krypton curve_x: 0.85 shortname: 4.29.01_0.85_phosphorine--krypton geometry: NCIA_D442x10:4.29.01_085 reference_value: 0.622 group: NobleGases tags: "P-Kr,P0-Kr,scaling=0.85,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.01 phosphorine--krypton 0.90 curve: 4.29.01 curve_name: phosphorine--krypton curve_x: 0.90 shortname: 4.29.01_0.90_phosphorine--krypton geometry: NCIA_D442x10:4.29.01_090 reference_value: -0.856 group: NobleGases tags: "P-Kr,P0-Kr,scaling=0.90,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.01 phosphorine--krypton 0.95 curve: 4.29.01 curve_name: phosphorine--krypton curve_x: 0.95 shortname: 4.29.01_0.95_phosphorine--krypton geometry: NCIA_D442x10:4.29.01_095 reference_value: -1.422 group: NobleGases tags: "P-Kr,P0-Kr,scaling=0.95,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.01 phosphorine--krypton 1.00 curve: 4.29.01 curve_name: phosphorine--krypton curve_x: 1.00 shortname: 4.29.01_1.00_phosphorine--krypton geometry: NCIA_D442x10:4.29.01_100 reference_value: -1.525 group: NobleGases tags: "P-Kr,P0-Kr,scaling=1.00,equilibrium,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.01 phosphorine--krypton 1.05 curve: 4.29.01 curve_name: phosphorine--krypton curve_x: 1.05 shortname: 4.29.01_1.05_phosphorine--krypton geometry: NCIA_D442x10:4.29.01_105 reference_value: -1.416 group: NobleGases tags: "P-Kr,P0-Kr,scaling=1.05,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.01 phosphorine--krypton 1.10 curve: 4.29.01 curve_name: phosphorine--krypton curve_x: 1.10 shortname: 4.29.01_1.10_phosphorine--krypton geometry: NCIA_D442x10:4.29.01_110 reference_value: -1.228 group: NobleGases tags: "P-Kr,P0-Kr,scaling=1.10,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.01 phosphorine--krypton 1.25 curve: 4.29.01 curve_name: phosphorine--krypton curve_x: 1.25 shortname: 4.29.01_1.25_phosphorine--krypton geometry: NCIA_D442x10:4.29.01_125 reference_value: -0.677 group: NobleGases tags: "P-Kr,P0-Kr,scaling=1.25,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.01 phosphorine--krypton 1.50 curve: 4.29.01 curve_name: phosphorine--krypton curve_x: 1.50 shortname: 4.29.01_1.50_phosphorine--krypton geometry: NCIA_D442x10:4.29.01_150 reference_value: -0.227 group: NobleGases tags: "P-Kr,P0-Kr,scaling=1.50,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.01 phosphorine--krypton 2.00 curve: 4.29.01 curve_name: phosphorine--krypton curve_x: 2.00 shortname: 4.29.01_2.00_phosphorine--krypton geometry: NCIA_D442x10:4.29.01_200 reference_value: -0.037 group: NobleGases tags: "P-Kr,P0-Kr,scaling=2.00,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.04 phosphorus4--krypton 0.80 curve: 4.29.04 curve_name: phosphorus4--krypton curve_x: 0.80 shortname: 4.29.04_0.80_phosphorus4--krypton geometry: NCIA_D442x10:4.29.04_080 reference_value: 4.247 group: NobleGases tags: "P-Kr,P1-Kr,scaling=0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.04 phosphorus4--krypton 0.85 curve: 4.29.04 curve_name: phosphorus4--krypton curve_x: 0.85 shortname: 4.29.04_0.85_phosphorus4--krypton geometry: NCIA_D442x10:4.29.04_085 reference_value: 0.914 group: NobleGases tags: "P-Kr,P1-Kr,scaling=0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.04 phosphorus4--krypton 0.90 curve: 4.29.04 curve_name: phosphorus4--krypton curve_x: 0.90 shortname: 4.29.04_0.90_phosphorus4--krypton geometry: NCIA_D442x10:4.29.04_090 reference_value: -0.625 group: NobleGases tags: "P-Kr,P1-Kr,scaling=0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.04 phosphorus4--krypton 0.95 curve: 4.29.04 curve_name: phosphorus4--krypton curve_x: 0.95 shortname: 4.29.04_0.95_phosphorus4--krypton geometry: NCIA_D442x10:4.29.04_095 reference_value: -1.214 group: NobleGases tags: "P-Kr,P1-Kr,scaling=0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.04 phosphorus4--krypton 1.00 curve: 4.29.04 curve_name: phosphorus4--krypton curve_x: 1.00 shortname: 4.29.04_1.00_phosphorus4--krypton geometry: NCIA_D442x10:4.29.04_100 reference_value: -1.330 group: NobleGases tags: "P-Kr,P1-Kr,scaling=1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.04 phosphorus4--krypton 1.05 curve: 4.29.04 curve_name: phosphorus4--krypton curve_x: 1.05 shortname: 4.29.04_1.05_phosphorus4--krypton geometry: NCIA_D442x10:4.29.04_105 reference_value: -1.236 group: NobleGases tags: "P-Kr,P1-Kr,scaling=1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.04 phosphorus4--krypton 1.10 curve: 4.29.04 curve_name: phosphorus4--krypton curve_x: 1.10 shortname: 4.29.04_1.10_phosphorus4--krypton geometry: NCIA_D442x10:4.29.04_110 reference_value: -1.063 group: NobleGases tags: "P-Kr,P1-Kr,scaling=1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.04 phosphorus4--krypton 1.25 curve: 4.29.04 curve_name: phosphorus4--krypton curve_x: 1.25 shortname: 4.29.04_1.25_phosphorus4--krypton geometry: NCIA_D442x10:4.29.04_125 reference_value: -0.570 group: NobleGases tags: "P-Kr,P1-Kr,scaling=1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.04 phosphorus4--krypton 1.50 curve: 4.29.04 curve_name: phosphorus4--krypton curve_x: 1.50 shortname: 4.29.04_1.50_phosphorus4--krypton geometry: NCIA_D442x10:4.29.04_150 reference_value: -0.188 group: NobleGases tags: "P-Kr,P1-Kr,scaling=1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.04 phosphorus4--krypton 2.00 curve: 4.29.04 curve_name: phosphorus4--krypton curve_x: 2.00 shortname: 4.29.04_2.00_phosphorus4--krypton geometry: NCIA_D442x10:4.29.04_200 reference_value: -0.032 group: NobleGases tags: "P-Kr,P1-Kr,scaling=2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.05 diphosphene--krypton 0.80 curve: 4.29.05 curve_name: diphosphene--krypton curve_x: 0.80 shortname: 4.29.05_0.80_diphosphene--krypton geometry: NCIA_D442x10:4.29.05_080 reference_value: 1.611 group: NobleGases tags: "P-Kr,P2-Kr,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.05 diphosphene--krypton 0.85 curve: 4.29.05 curve_name: diphosphene--krypton curve_x: 0.85 shortname: 4.29.05_0.85_diphosphene--krypton geometry: NCIA_D442x10:4.29.05_085 reference_value: 0.317 group: NobleGases tags: "P-Kr,P2-Kr,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.05 diphosphene--krypton 0.90 curve: 4.29.05 curve_name: diphosphene--krypton curve_x: 0.90 shortname: 4.29.05_0.90_diphosphene--krypton geometry: NCIA_D442x10:4.29.05_090 reference_value: -0.331 group: NobleGases tags: "P-Kr,P2-Kr,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.05 diphosphene--krypton 0.95 curve: 4.29.05 curve_name: diphosphene--krypton curve_x: 0.95 shortname: 4.29.05_0.95_diphosphene--krypton geometry: NCIA_D442x10:4.29.05_095 reference_value: -0.607 group: NobleGases tags: "P-Kr,P2-Kr,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.05 diphosphene--krypton 1.00 curve: 4.29.05 curve_name: diphosphene--krypton curve_x: 1.00 shortname: 4.29.05_1.00_diphosphene--krypton geometry: NCIA_D442x10:4.29.05_100 reference_value: -0.684 group: NobleGases tags: "P-Kr,P2-Kr,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.05 diphosphene--krypton 1.05 curve: 4.29.05 curve_name: diphosphene--krypton curve_x: 1.05 shortname: 4.29.05_1.05_diphosphene--krypton geometry: NCIA_D442x10:4.29.05_105 reference_value: -0.659 group: NobleGases tags: "P-Kr,P2-Kr,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.05 diphosphene--krypton 1.10 curve: 4.29.05 curve_name: diphosphene--krypton curve_x: 1.10 shortname: 4.29.05_1.10_diphosphene--krypton geometry: NCIA_D442x10:4.29.05_110 reference_value: -0.589 group: NobleGases tags: "P-Kr,P2-Kr,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.05 diphosphene--krypton 1.25 curve: 4.29.05 curve_name: diphosphene--krypton curve_x: 1.25 shortname: 4.29.05_1.25_diphosphene--krypton geometry: NCIA_D442x10:4.29.05_125 reference_value: -0.351 group: NobleGases tags: "P-Kr,P2-Kr,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.05 diphosphene--krypton 1.50 curve: 4.29.05 curve_name: diphosphene--krypton curve_x: 1.50 shortname: 4.29.05_1.50_diphosphene--krypton geometry: NCIA_D442x10:4.29.05_150 reference_value: -0.130 group: NobleGases tags: "P-Kr,P2-Kr,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.05 diphosphene--krypton 2.00 curve: 4.29.05 curve_name: diphosphene--krypton curve_x: 2.00 shortname: 4.29.05_2.00_diphosphene--krypton geometry: NCIA_D442x10:4.29.05_200 reference_value: -0.024 group: NobleGases tags: "P-Kr,P2-Kr,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.01 phosphorine--xenon 0.80 curve: 4.30.01 curve_name: phosphorine--xenon curve_x: 0.80 shortname: 4.30.01_0.80_phosphorine--xenon geometry: NCIA_D442x10:4.30.01_080 reference_value: 5.111 group: NobleGases tags: "P-Xe,P0-Xe,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.01 phosphorine--xenon 0.85 curve: 4.30.01 curve_name: phosphorine--xenon curve_x: 0.85 shortname: 4.30.01_0.85_phosphorine--xenon geometry: NCIA_D442x10:4.30.01_085 reference_value: 0.943 group: NobleGases tags: "P-Xe,P0-Xe,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.01 phosphorine--xenon 0.90 curve: 4.30.01 curve_name: phosphorine--xenon curve_x: 0.90 shortname: 4.30.01_0.90_phosphorine--xenon geometry: NCIA_D442x10:4.30.01_090 reference_value: -1.020 group: NobleGases tags: "P-Xe,P0-Xe,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.01 phosphorine--xenon 0.95 curve: 4.30.01 curve_name: phosphorine--xenon curve_x: 0.95 shortname: 4.30.01_0.95_phosphorine--xenon geometry: NCIA_D442x10:4.30.01_095 reference_value: -1.785 group: NobleGases tags: "P-Xe,P0-Xe,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.01 phosphorine--xenon 1.00 curve: 4.30.01 curve_name: phosphorine--xenon curve_x: 1.00 shortname: 4.30.01_1.00_phosphorine--xenon geometry: NCIA_D442x10:4.30.01_100 reference_value: -1.938 group: NobleGases tags: "P-Xe,P0-Xe,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.01 phosphorine--xenon 1.05 curve: 4.30.01 curve_name: phosphorine--xenon curve_x: 1.05 shortname: 4.30.01_1.05_phosphorine--xenon geometry: NCIA_D442x10:4.30.01_105 reference_value: -1.809 group: NobleGases tags: "P-Xe,P0-Xe,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.01 phosphorine--xenon 1.10 curve: 4.30.01 curve_name: phosphorine--xenon curve_x: 1.10 shortname: 4.30.01_1.10_phosphorine--xenon geometry: NCIA_D442x10:4.30.01_110 reference_value: -1.570 group: NobleGases tags: "P-Xe,P0-Xe,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.01 phosphorine--xenon 1.25 curve: 4.30.01 curve_name: phosphorine--xenon curve_x: 1.25 shortname: 4.30.01_1.25_phosphorine--xenon geometry: NCIA_D442x10:4.30.01_125 reference_value: -0.862 group: NobleGases tags: "P-Xe,P0-Xe,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.01 phosphorine--xenon 1.50 curve: 4.30.01 curve_name: phosphorine--xenon curve_x: 1.50 shortname: 4.30.01_1.50_phosphorine--xenon geometry: NCIA_D442x10:4.30.01_150 reference_value: -0.286 group: NobleGases tags: "P-Xe,P0-Xe,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.01 phosphorine--xenon 2.00 curve: 4.30.01 curve_name: phosphorine--xenon curve_x: 2.00 shortname: 4.30.01_2.00_phosphorine--xenon geometry: NCIA_D442x10:4.30.01_200 reference_value: -0.046 group: NobleGases tags: "P-Xe,P0-Xe,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.02 phosphine--xenon 0.80 curve: 4.30.02 curve_name: phosphine--xenon curve_x: 0.80 shortname: 4.30.02_0.80_phosphine--xenon geometry: NCIA_D442x10:4.30.02_080 reference_value: 2.392 group: NobleGases tags: "P-Xe,P1-Xe,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.02 phosphine--xenon 0.85 curve: 4.30.02 curve_name: phosphine--xenon curve_x: 0.85 shortname: 4.30.02_0.85_phosphine--xenon geometry: NCIA_D442x10:4.30.02_085 reference_value: 0.479 group: NobleGases tags: "P-Xe,P1-Xe,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.02 phosphine--xenon 0.90 curve: 4.30.02 curve_name: phosphine--xenon curve_x: 0.90 shortname: 4.30.02_0.90_phosphine--xenon geometry: NCIA_D442x10:4.30.02_090 reference_value: -0.410 group: NobleGases tags: "P-Xe,P1-Xe,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.02 phosphine--xenon 0.95 curve: 4.30.02 curve_name: phosphine--xenon curve_x: 0.95 shortname: 4.30.02_0.95_phosphine--xenon geometry: NCIA_D442x10:4.30.02_095 reference_value: -0.752 group: NobleGases tags: "P-Xe,P1-Xe,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.02 phosphine--xenon 1.00 curve: 4.30.02 curve_name: phosphine--xenon curve_x: 1.00 shortname: 4.30.02_1.00_phosphine--xenon geometry: NCIA_D442x10:4.30.02_100 reference_value: -0.821 group: NobleGases tags: "P-Xe,P1-Xe,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.02 phosphine--xenon 1.05 curve: 4.30.02 curve_name: phosphine--xenon curve_x: 1.05 shortname: 4.30.02_1.05_phosphine--xenon geometry: NCIA_D442x10:4.30.02_105 reference_value: -0.765 group: NobleGases tags: "P-Xe,P1-Xe,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.02 phosphine--xenon 1.10 curve: 4.30.02 curve_name: phosphine--xenon curve_x: 1.10 shortname: 4.30.02_1.10_phosphine--xenon geometry: NCIA_D442x10:4.30.02_110 reference_value: -0.661 group: NobleGases tags: "P-Xe,P1-Xe,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.02 phosphine--xenon 1.25 curve: 4.30.02 curve_name: phosphine--xenon curve_x: 1.25 shortname: 4.30.02_1.25_phosphine--xenon geometry: NCIA_D442x10:4.30.02_125 reference_value: -0.359 group: NobleGases tags: "P-Xe,P1-Xe,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.02 phosphine--xenon 1.50 curve: 4.30.02 curve_name: phosphine--xenon curve_x: 1.50 shortname: 4.30.02_1.50_phosphine--xenon geometry: NCIA_D442x10:4.30.02_150 reference_value: -0.120 group: NobleGases tags: "P-Xe,P1-Xe,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.02 phosphine--xenon 2.00 curve: 4.30.02 curve_name: phosphine--xenon curve_x: 2.00 shortname: 4.30.02_2.00_phosphine--xenon geometry: NCIA_D442x10:4.30.02_200 reference_value: -0.020 group: NobleGases tags: "P-Xe,P1-Xe,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.05 diphosphene--xenon 0.80 curve: 4.30.05 curve_name: diphosphene--xenon curve_x: 0.80 shortname: 4.30.05_0.80_diphosphene--xenon geometry: NCIA_D442x10:4.30.05_080 reference_value: 2.459 group: NobleGases tags: "P-Xe,P2-Xe,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.05 diphosphene--xenon 0.85 curve: 4.30.05 curve_name: diphosphene--xenon curve_x: 0.85 shortname: 4.30.05_0.85_diphosphene--xenon geometry: NCIA_D442x10:4.30.05_085 reference_value: 0.626 group: NobleGases tags: "P-Xe,P2-Xe,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.05 diphosphene--xenon 0.90 curve: 4.30.05 curve_name: diphosphene--xenon curve_x: 0.90 shortname: 4.30.05_0.90_diphosphene--xenon geometry: NCIA_D442x10:4.30.05_090 reference_value: -0.317 group: NobleGases tags: "P-Xe,P2-Xe,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.05 diphosphene--xenon 0.95 curve: 4.30.05 curve_name: diphosphene--xenon curve_x: 0.95 shortname: 4.30.05_0.95_diphosphene--xenon geometry: NCIA_D442x10:4.30.05_095 reference_value: -0.739 group: NobleGases tags: "P-Xe,P2-Xe,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.05 diphosphene--xenon 1.00 curve: 4.30.05 curve_name: diphosphene--xenon curve_x: 1.00 shortname: 4.30.05_1.00_diphosphene--xenon geometry: NCIA_D442x10:4.30.05_100 reference_value: -0.874 group: NobleGases tags: "P-Xe,P2-Xe,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.05 diphosphene--xenon 1.05 curve: 4.30.05 curve_name: diphosphene--xenon curve_x: 1.05 shortname: 4.30.05_1.05_diphosphene--xenon geometry: NCIA_D442x10:4.30.05_105 reference_value: -0.860 group: NobleGases tags: "P-Xe,P2-Xe,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.05 diphosphene--xenon 1.10 curve: 4.30.05 curve_name: diphosphene--xenon curve_x: 1.10 shortname: 4.30.05_1.10_diphosphene--xenon geometry: NCIA_D442x10:4.30.05_110 reference_value: -0.777 group: NobleGases tags: "P-Xe,P2-Xe,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.05 diphosphene--xenon 1.25 curve: 4.30.05 curve_name: diphosphene--xenon curve_x: 1.25 shortname: 4.30.05_1.25_diphosphene--xenon geometry: NCIA_D442x10:4.30.05_125 reference_value: -0.465 group: NobleGases tags: "P-Xe,P2-Xe,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.05 diphosphene--xenon 1.50 curve: 4.30.05 curve_name: diphosphene--xenon curve_x: 1.50 shortname: 4.30.05_1.50_diphosphene--xenon geometry: NCIA_D442x10:4.30.05_150 reference_value: -0.170 group: NobleGases tags: "P-Xe,P2-Xe,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.05 diphosphene--xenon 2.00 curve: 4.30.05 curve_name: diphosphene--xenon curve_x: 2.00 shortname: 4.30.05_2.00_diphosphene--xenon geometry: NCIA_D442x10:4.30.05_200 reference_value: -0.030 group: NobleGases tags: "P-Xe,P2-Xe,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.01 thiophene--helium 0.80 curve: 4.31.01 curve_name: thiophene--helium curve_x: 0.80 shortname: 4.31.01_0.80_thiophene--helium geometry: NCIA_D442x10:4.31.01_080 reference_value: 0.815 group: NobleGases tags: "S-He,S0-He,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.01 thiophene--helium 0.85 curve: 4.31.01 curve_name: thiophene--helium curve_x: 0.85 shortname: 4.31.01_0.85_thiophene--helium geometry: NCIA_D442x10:4.31.01_085 reference_value: 0.178 group: NobleGases tags: "S-He,S0-He,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.01 thiophene--helium 0.90 curve: 4.31.01 curve_name: thiophene--helium curve_x: 0.90 shortname: 4.31.01_0.90_thiophene--helium geometry: NCIA_D442x10:4.31.01_090 reference_value: -0.123 group: NobleGases tags: "S-He,S0-He,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.01 thiophene--helium 0.95 curve: 4.31.01 curve_name: thiophene--helium curve_x: 0.95 shortname: 4.31.01_0.95_thiophene--helium geometry: NCIA_D442x10:4.31.01_095 reference_value: -0.243 group: NobleGases tags: "S-He,S0-He,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.01 thiophene--helium 1.00 curve: 4.31.01 curve_name: thiophene--helium curve_x: 1.00 shortname: 4.31.01_1.00_thiophene--helium geometry: NCIA_D442x10:4.31.01_100 reference_value: -0.271 group: NobleGases tags: "S-He,S0-He,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.01 thiophene--helium 1.05 curve: 4.31.01 curve_name: thiophene--helium curve_x: 1.05 shortname: 4.31.01_1.05_thiophene--helium geometry: NCIA_D442x10:4.31.01_105 reference_value: -0.256 group: NobleGases tags: "S-He,S0-He,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.01 thiophene--helium 1.10 curve: 4.31.01 curve_name: thiophene--helium curve_x: 1.10 shortname: 4.31.01_1.10_thiophene--helium geometry: NCIA_D442x10:4.31.01_110 reference_value: -0.224 group: NobleGases tags: "S-He,S0-He,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.01 thiophene--helium 1.25 curve: 4.31.01 curve_name: thiophene--helium curve_x: 1.25 shortname: 4.31.01_1.25_thiophene--helium geometry: NCIA_D442x10:4.31.01_125 reference_value: -0.127 group: NobleGases tags: "S-He,S0-He,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.01 thiophene--helium 1.50 curve: 4.31.01 curve_name: thiophene--helium curve_x: 1.50 shortname: 4.31.01_1.50_thiophene--helium geometry: NCIA_D442x10:4.31.01_150 reference_value: -0.044 group: NobleGases tags: "S-He,S0-He,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.01 thiophene--helium 2.00 curve: 4.31.01 curve_name: thiophene--helium curve_x: 2.00 shortname: 4.31.01_2.00_thiophene--helium geometry: NCIA_D442x10:4.31.01_200 reference_value: -0.007 group: NobleGases tags: "S-He,S0-He,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.04 sulfur--helium 0.80 curve: 4.31.04 curve_name: sulfur--helium curve_x: 0.80 shortname: 4.31.04_0.80_sulfur--helium geometry: NCIA_D442x10:4.31.04_080 reference_value: 0.193 group: NobleGases tags: "S-He,S1-He,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.04 sulfur--helium 0.85 curve: 4.31.04 curve_name: sulfur--helium curve_x: 0.85 shortname: 4.31.04_0.85_sulfur--helium geometry: NCIA_D442x10:4.31.04_085 reference_value: 0.023 group: NobleGases tags: "S-He,S1-He,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.04 sulfur--helium 0.90 curve: 4.31.04 curve_name: sulfur--helium curve_x: 0.90 shortname: 4.31.04_0.90_sulfur--helium geometry: NCIA_D442x10:4.31.04_090 reference_value: -0.050 group: NobleGases tags: "S-He,S1-He,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.04 sulfur--helium 0.95 curve: 4.31.04 curve_name: sulfur--helium curve_x: 0.95 shortname: 4.31.04_0.95_sulfur--helium geometry: NCIA_D442x10:4.31.04_095 reference_value: -0.074 group: NobleGases tags: "S-He,S1-He,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.04 sulfur--helium 1.00 curve: 4.31.04 curve_name: sulfur--helium curve_x: 1.00 shortname: 4.31.04_1.00_sulfur--helium geometry: NCIA_D442x10:4.31.04_100 reference_value: -0.076 group: NobleGases tags: "S-He,S1-He,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.04 sulfur--helium 1.05 curve: 4.31.04 curve_name: sulfur--helium curve_x: 1.05 shortname: 4.31.04_1.05_sulfur--helium geometry: NCIA_D442x10:4.31.04_105 reference_value: -0.069 group: NobleGases tags: "S-He,S1-He,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.04 sulfur--helium 1.10 curve: 4.31.04 curve_name: sulfur--helium curve_x: 1.10 shortname: 4.31.04_1.10_sulfur--helium geometry: NCIA_D442x10:4.31.04_110 reference_value: -0.059 group: NobleGases tags: "S-He,S1-He,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.04 sulfur--helium 1.25 curve: 4.31.04 curve_name: sulfur--helium curve_x: 1.25 shortname: 4.31.04_1.25_sulfur--helium geometry: NCIA_D442x10:4.31.04_125 reference_value: -0.033 group: NobleGases tags: "S-He,S1-He,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.04 sulfur--helium 1.50 curve: 4.31.04 curve_name: sulfur--helium curve_x: 1.50 shortname: 4.31.04_1.50_sulfur--helium geometry: NCIA_D442x10:4.31.04_150 reference_value: -0.013 group: NobleGases tags: "S-He,S1-He,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.04 sulfur--helium 2.00 curve: 4.31.04 curve_name: sulfur--helium curve_x: 2.00 shortname: 4.31.04_2.00_sulfur--helium geometry: NCIA_D442x10:4.31.04_200 reference_value: -0.003 group: NobleGases tags: "S-He,S1-He,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.05 carbondisulfide--helium 0.80 curve: 4.31.05 curve_name: carbondisulfide--helium curve_x: 0.80 shortname: 4.31.05_0.80_carbondisulfide--helium geometry: NCIA_D442x10:4.31.05_080 reference_value: 0.433 group: NobleGases tags: "S-He,S2-He,scaling=0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.05 carbondisulfide--helium 0.85 curve: 4.31.05 curve_name: carbondisulfide--helium curve_x: 0.85 shortname: 4.31.05_0.85_carbondisulfide--helium geometry: NCIA_D442x10:4.31.05_085 reference_value: 0.075 group: NobleGases tags: "S-He,S2-He,scaling=0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.05 carbondisulfide--helium 0.90 curve: 4.31.05 curve_name: carbondisulfide--helium curve_x: 0.90 shortname: 4.31.05_0.90_carbondisulfide--helium geometry: NCIA_D442x10:4.31.05_090 reference_value: -0.085 group: NobleGases tags: "S-He,S2-He,scaling=0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.05 carbondisulfide--helium 0.95 curve: 4.31.05 curve_name: carbondisulfide--helium curve_x: 0.95 shortname: 4.31.05_0.95_carbondisulfide--helium geometry: NCIA_D442x10:4.31.05_095 reference_value: -0.145 group: NobleGases tags: "S-He,S2-He,scaling=0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.05 carbondisulfide--helium 1.00 curve: 4.31.05 curve_name: carbondisulfide--helium curve_x: 1.00 shortname: 4.31.05_1.00_carbondisulfide--helium geometry: NCIA_D442x10:4.31.05_100 reference_value: -0.156 group: NobleGases tags: "S-He,S2-He,scaling=1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.05 carbondisulfide--helium 1.05 curve: 4.31.05 curve_name: carbondisulfide--helium curve_x: 1.05 shortname: 4.31.05_1.05_carbondisulfide--helium geometry: NCIA_D442x10:4.31.05_105 reference_value: -0.144 group: NobleGases tags: "S-He,S2-He,scaling=1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.05 carbondisulfide--helium 1.10 curve: 4.31.05 curve_name: carbondisulfide--helium curve_x: 1.10 shortname: 4.31.05_1.10_carbondisulfide--helium geometry: NCIA_D442x10:4.31.05_110 reference_value: -0.125 group: NobleGases tags: "S-He,S2-He,scaling=1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.05 carbondisulfide--helium 1.25 curve: 4.31.05 curve_name: carbondisulfide--helium curve_x: 1.25 shortname: 4.31.05_1.25_carbondisulfide--helium geometry: NCIA_D442x10:4.31.05_125 reference_value: -0.071 group: NobleGases tags: "S-He,S2-He,scaling=1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.05 carbondisulfide--helium 1.50 curve: 4.31.05 curve_name: carbondisulfide--helium curve_x: 1.50 shortname: 4.31.05_1.50_carbondisulfide--helium geometry: NCIA_D442x10:4.31.05_150 reference_value: -0.025 group: NobleGases tags: "S-He,S2-He,scaling=1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.05 carbondisulfide--helium 2.00 curve: 4.31.05 curve_name: carbondisulfide--helium curve_x: 2.00 shortname: 4.31.05_2.00_carbondisulfide--helium geometry: NCIA_D442x10:4.31.05_200 reference_value: -0.004 group: NobleGases tags: "S-He,S2-He,scaling=2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.01 thiophene--neon 0.80 curve: 4.32.01 curve_name: thiophene--neon curve_x: 0.80 shortname: 4.32.01_0.80_thiophene--neon geometry: NCIA_D442x10:4.32.01_080 reference_value: 1.605 group: NobleGases tags: "S-Ne,S0-Ne,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.01 thiophene--neon 0.85 curve: 4.32.01 curve_name: thiophene--neon curve_x: 0.85 shortname: 4.32.01_0.85_thiophene--neon geometry: NCIA_D442x10:4.32.01_085 reference_value: 0.412 group: NobleGases tags: "S-Ne,S0-Ne,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.01 thiophene--neon 0.90 curve: 4.32.01 curve_name: thiophene--neon curve_x: 0.90 shortname: 4.32.01_0.90_thiophene--neon geometry: NCIA_D442x10:4.32.01_090 reference_value: -0.136 group: NobleGases tags: "S-Ne,S0-Ne,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.01 thiophene--neon 0.95 curve: 4.32.01 curve_name: thiophene--neon curve_x: 0.95 shortname: 4.32.01_0.95_thiophene--neon geometry: NCIA_D442x10:4.32.01_095 reference_value: -0.350 group: NobleGases tags: "S-Ne,S0-Ne,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.01 thiophene--neon 1.00 curve: 4.32.01 curve_name: thiophene--neon curve_x: 1.00 shortname: 4.32.01_1.00_thiophene--neon geometry: NCIA_D442x10:4.32.01_100 reference_value: -0.402 group: NobleGases tags: "S-Ne,S0-Ne,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.01 thiophene--neon 1.05 curve: 4.32.01 curve_name: thiophene--neon curve_x: 1.05 shortname: 4.32.01_1.05_thiophene--neon geometry: NCIA_D442x10:4.32.01_105 reference_value: -0.382 group: NobleGases tags: "S-Ne,S0-Ne,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.01 thiophene--neon 1.10 curve: 4.32.01 curve_name: thiophene--neon curve_x: 1.10 shortname: 4.32.01_1.10_thiophene--neon geometry: NCIA_D442x10:4.32.01_110 reference_value: -0.334 group: NobleGases tags: "S-Ne,S0-Ne,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.01 thiophene--neon 1.25 curve: 4.32.01 curve_name: thiophene--neon curve_x: 1.25 shortname: 4.32.01_1.25_thiophene--neon geometry: NCIA_D442x10:4.32.01_125 reference_value: -0.185 group: NobleGases tags: "S-Ne,S0-Ne,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.01 thiophene--neon 1.50 curve: 4.32.01 curve_name: thiophene--neon curve_x: 1.50 shortname: 4.32.01_1.50_thiophene--neon geometry: NCIA_D442x10:4.32.01_150 reference_value: -0.063 group: NobleGases tags: "S-Ne,S0-Ne,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.01 thiophene--neon 2.00 curve: 4.32.01 curve_name: thiophene--neon curve_x: 2.00 shortname: 4.32.01_2.00_thiophene--neon geometry: NCIA_D442x10:4.32.01_200 reference_value: -0.010 group: NobleGases tags: "S-Ne,S0-Ne,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.04 dimethylsulfide--neon 0.80 curve: 4.32.04 curve_name: dimethylsulfide--neon curve_x: 0.80 shortname: 4.32.04_0.80_dimethylsulfide--neon geometry: NCIA_D442x10:4.32.04_080 reference_value: 0.731 group: NobleGases tags: "S-Ne,S1-Ne,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.04 dimethylsulfide--neon 0.85 curve: 4.32.04 curve_name: dimethylsulfide--neon curve_x: 0.85 shortname: 4.32.04_0.85_dimethylsulfide--neon geometry: NCIA_D442x10:4.32.04_085 reference_value: 0.188 group: NobleGases tags: "S-Ne,S1-Ne,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.04 dimethylsulfide--neon 0.90 curve: 4.32.04 curve_name: dimethylsulfide--neon curve_x: 0.90 shortname: 4.32.04_0.90_dimethylsulfide--neon geometry: NCIA_D442x10:4.32.04_090 reference_value: -0.044 group: NobleGases tags: "S-Ne,S1-Ne,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.04 dimethylsulfide--neon 0.95 curve: 4.32.04 curve_name: dimethylsulfide--neon curve_x: 0.95 shortname: 4.32.04_0.95_dimethylsulfide--neon geometry: NCIA_D442x10:4.32.04_095 reference_value: -0.128 group: NobleGases tags: "S-Ne,S1-Ne,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.04 dimethylsulfide--neon 1.00 curve: 4.32.04 curve_name: dimethylsulfide--neon curve_x: 1.00 shortname: 4.32.04_1.00_dimethylsulfide--neon geometry: NCIA_D442x10:4.32.04_100 reference_value: -0.145 group: NobleGases tags: "S-Ne,S1-Ne,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.04 dimethylsulfide--neon 1.05 curve: 4.32.04 curve_name: dimethylsulfide--neon curve_x: 1.05 shortname: 4.32.04_1.05_dimethylsulfide--neon geometry: NCIA_D442x10:4.32.04_105 reference_value: -0.135 group: NobleGases tags: "S-Ne,S1-Ne,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.04 dimethylsulfide--neon 1.10 curve: 4.32.04 curve_name: dimethylsulfide--neon curve_x: 1.10 shortname: 4.32.04_1.10_dimethylsulfide--neon geometry: NCIA_D442x10:4.32.04_110 reference_value: -0.114 group: NobleGases tags: "S-Ne,S1-Ne,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.04 dimethylsulfide--neon 1.25 curve: 4.32.04 curve_name: dimethylsulfide--neon curve_x: 1.25 shortname: 4.32.04_1.25_dimethylsulfide--neon geometry: NCIA_D442x10:4.32.04_125 reference_value: -0.061 group: NobleGases tags: "S-Ne,S1-Ne,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.04 dimethylsulfide--neon 1.50 curve: 4.32.04 curve_name: dimethylsulfide--neon curve_x: 1.50 shortname: 4.32.04_1.50_dimethylsulfide--neon geometry: NCIA_D442x10:4.32.04_150 reference_value: -0.021 group: NobleGases tags: "S-Ne,S1-Ne,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.04 dimethylsulfide--neon 2.00 curve: 4.32.04 curve_name: dimethylsulfide--neon curve_x: 2.00 shortname: 4.32.04_2.00_dimethylsulfide--neon geometry: NCIA_D442x10:4.32.04_200 reference_value: -0.004 group: NobleGases tags: "S-Ne,S1-Ne,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.07 trithiane--neon 0.80 curve: 4.32.07 curve_name: trithiane--neon curve_x: 0.80 shortname: 4.32.07_0.80_trithiane--neon geometry: NCIA_D442x10:4.32.07_080 reference_value: 0.296 group: NobleGases tags: "S-Ne,S2-Ne,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.07 trithiane--neon 0.85 curve: 4.32.07 curve_name: trithiane--neon curve_x: 0.85 shortname: 4.32.07_0.85_trithiane--neon geometry: NCIA_D442x10:4.32.07_085 reference_value: -0.075 group: NobleGases tags: "S-Ne,S2-Ne,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.07 trithiane--neon 0.90 curve: 4.32.07 curve_name: trithiane--neon curve_x: 0.90 shortname: 4.32.07_0.90_trithiane--neon geometry: NCIA_D442x10:4.32.07_090 reference_value: -0.264 group: NobleGases tags: "S-Ne,S2-Ne,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.07 trithiane--neon 0.95 curve: 4.32.07 curve_name: trithiane--neon curve_x: 0.95 shortname: 4.32.07_0.95_trithiane--neon geometry: NCIA_D442x10:4.32.07_095 reference_value: -0.345 group: NobleGases tags: "S-Ne,S2-Ne,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.07 trithiane--neon 1.00 curve: 4.32.07 curve_name: trithiane--neon curve_x: 1.00 shortname: 4.32.07_1.00_trithiane--neon geometry: NCIA_D442x10:4.32.07_100 reference_value: -0.363 group: NobleGases tags: "S-Ne,S2-Ne,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.07 trithiane--neon 1.05 curve: 4.32.07 curve_name: trithiane--neon curve_x: 1.05 shortname: 4.32.07_1.05_trithiane--neon geometry: NCIA_D442x10:4.32.07_105 reference_value: -0.348 group: NobleGases tags: "S-Ne,S2-Ne,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.07 trithiane--neon 1.10 curve: 4.32.07 curve_name: trithiane--neon curve_x: 1.10 shortname: 4.32.07_1.10_trithiane--neon geometry: NCIA_D442x10:4.32.07_110 reference_value: -0.317 group: NobleGases tags: "S-Ne,S2-Ne,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.07 trithiane--neon 1.25 curve: 4.32.07 curve_name: trithiane--neon curve_x: 1.25 shortname: 4.32.07_1.25_trithiane--neon geometry: NCIA_D442x10:4.32.07_125 reference_value: -0.208 group: NobleGases tags: "S-Ne,S2-Ne,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.07 trithiane--neon 1.50 curve: 4.32.07 curve_name: trithiane--neon curve_x: 1.50 shortname: 4.32.07_1.50_trithiane--neon geometry: NCIA_D442x10:4.32.07_150 reference_value: -0.091 group: NobleGases tags: "S-Ne,S2-Ne,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.07 trithiane--neon 2.00 curve: 4.32.07 curve_name: trithiane--neon curve_x: 2.00 shortname: 4.32.07_2.00_trithiane--neon geometry: NCIA_D442x10:4.32.07_200 reference_value: -0.020 group: NobleGases tags: "S-Ne,S2-Ne,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.01 thiophene--argon 0.80 curve: 4.33.01 curve_name: thiophene--argon curve_x: 0.80 shortname: 4.33.01_0.80_thiophene--argon geometry: NCIA_D442x10:4.33.01_080 reference_value: 3.334 group: NobleGases tags: "S-Ar,S0-Ar,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.01 thiophene--argon 0.85 curve: 4.33.01 curve_name: thiophene--argon curve_x: 0.85 shortname: 4.33.01_0.85_thiophene--argon geometry: NCIA_D442x10:4.33.01_085 reference_value: 0.583 group: NobleGases tags: "S-Ar,S0-Ar,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.01 thiophene--argon 0.90 curve: 4.33.01 curve_name: thiophene--argon curve_x: 0.90 shortname: 4.33.01_0.90_thiophene--argon geometry: NCIA_D442x10:4.33.01_090 reference_value: -0.652 group: NobleGases tags: "S-Ar,S0-Ar,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.01 thiophene--argon 0.95 curve: 4.33.01 curve_name: thiophene--argon curve_x: 0.95 shortname: 4.33.01_0.95_thiophene--argon geometry: NCIA_D442x10:4.33.01_095 reference_value: -1.100 group: NobleGases tags: "S-Ar,S0-Ar,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.01 thiophene--argon 1.00 curve: 4.33.01 curve_name: thiophene--argon curve_x: 1.00 shortname: 4.33.01_1.00_thiophene--argon geometry: NCIA_D442x10:4.33.01_100 reference_value: -1.167 group: NobleGases tags: "S-Ar,S0-Ar,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.01 thiophene--argon 1.05 curve: 4.33.01 curve_name: thiophene--argon curve_x: 1.05 shortname: 4.33.01_1.05_thiophene--argon geometry: NCIA_D442x10:4.33.01_105 reference_value: -1.069 group: NobleGases tags: "S-Ar,S0-Ar,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.01 thiophene--argon 1.10 curve: 4.33.01 curve_name: thiophene--argon curve_x: 1.10 shortname: 4.33.01_1.10_thiophene--argon geometry: NCIA_D442x10:4.33.01_110 reference_value: -0.914 group: NobleGases tags: "S-Ar,S0-Ar,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.01 thiophene--argon 1.25 curve: 4.33.01 curve_name: thiophene--argon curve_x: 1.25 shortname: 4.33.01_1.25_thiophene--argon geometry: NCIA_D442x10:4.33.01_125 reference_value: -0.489 group: NobleGases tags: "S-Ar,S0-Ar,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.01 thiophene--argon 1.50 curve: 4.33.01 curve_name: thiophene--argon curve_x: 1.50 shortname: 4.33.01_1.50_thiophene--argon geometry: NCIA_D442x10:4.33.01_150 reference_value: -0.161 group: NobleGases tags: "S-Ar,S0-Ar,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.01 thiophene--argon 2.00 curve: 4.33.01 curve_name: thiophene--argon curve_x: 2.00 shortname: 4.33.01_2.00_thiophene--argon geometry: NCIA_D442x10:4.33.01_200 reference_value: -0.026 group: NobleGases tags: "S-Ar,S0-Ar,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.02 dimethyldisulfide--argon 0.80 curve: 4.33.02 curve_name: dimethyldisulfide--argon curve_x: 0.80 shortname: 4.33.02_0.80_dimethyldisulfide--argon geometry: NCIA_D442x10:4.33.02_080 reference_value: 0.744 group: NobleGases tags: "S-Ar,S1-Ar,scaling=0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.02 dimethyldisulfide--argon 0.85 curve: 4.33.02 curve_name: dimethyldisulfide--argon curve_x: 0.85 shortname: 4.33.02_0.85_dimethyldisulfide--argon geometry: NCIA_D442x10:4.33.02_085 reference_value: -0.139 group: NobleGases tags: "S-Ar,S1-Ar,scaling=0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.02 dimethyldisulfide--argon 0.90 curve: 4.33.02 curve_name: dimethyldisulfide--argon curve_x: 0.90 shortname: 4.33.02_0.90_dimethyldisulfide--argon geometry: NCIA_D442x10:4.33.02_090 reference_value: -0.559 group: NobleGases tags: "S-Ar,S1-Ar,scaling=0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.02 dimethyldisulfide--argon 0.95 curve: 4.33.02 curve_name: dimethyldisulfide--argon curve_x: 0.95 shortname: 4.33.02_0.95_dimethyldisulfide--argon geometry: NCIA_D442x10:4.33.02_095 reference_value: -0.720 group: NobleGases tags: "S-Ar,S1-Ar,scaling=0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.02 dimethyldisulfide--argon 1.00 curve: 4.33.02 curve_name: dimethyldisulfide--argon curve_x: 1.00 shortname: 4.33.02_1.00_dimethyldisulfide--argon geometry: NCIA_D442x10:4.33.02_100 reference_value: -0.740 group: NobleGases tags: "S-Ar,S1-Ar,scaling=1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.02 dimethyldisulfide--argon 1.05 curve: 4.33.02 curve_name: dimethyldisulfide--argon curve_x: 1.05 shortname: 4.33.02_1.05_dimethyldisulfide--argon geometry: NCIA_D442x10:4.33.02_105 reference_value: -0.692 group: NobleGases tags: "S-Ar,S1-Ar,scaling=1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.02 dimethyldisulfide--argon 1.10 curve: 4.33.02 curve_name: dimethyldisulfide--argon curve_x: 1.10 shortname: 4.33.02_1.10_dimethyldisulfide--argon geometry: NCIA_D442x10:4.33.02_110 reference_value: -0.613 group: NobleGases tags: "S-Ar,S1-Ar,scaling=1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.02 dimethyldisulfide--argon 1.25 curve: 4.33.02 curve_name: dimethyldisulfide--argon curve_x: 1.25 shortname: 4.33.02_1.25_dimethyldisulfide--argon geometry: NCIA_D442x10:4.33.02_125 reference_value: -0.373 group: NobleGases tags: "S-Ar,S1-Ar,scaling=1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.02 dimethyldisulfide--argon 1.50 curve: 4.33.02 curve_name: dimethyldisulfide--argon curve_x: 1.50 shortname: 4.33.02_1.50_dimethyldisulfide--argon geometry: NCIA_D442x10:4.33.02_150 reference_value: -0.150 group: NobleGases tags: "S-Ar,S1-Ar,scaling=1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.02 dimethyldisulfide--argon 2.00 curve: 4.33.02 curve_name: dimethyldisulfide--argon curve_x: 2.00 shortname: 4.33.02_2.00_dimethyldisulfide--argon geometry: NCIA_D442x10:4.33.02_200 reference_value: -0.031 group: NobleGases tags: "S-Ar,S1-Ar,scaling=2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.05 carbondisulfide--argon 0.80 curve: 4.33.05 curve_name: carbondisulfide--argon curve_x: 0.80 shortname: 4.33.05_0.80_carbondisulfide--argon geometry: NCIA_D442x10:4.33.05_080 reference_value: 2.135 group: NobleGases tags: "S-Ar,S2-Ar,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.05 carbondisulfide--argon 0.85 curve: 4.33.05 curve_name: carbondisulfide--argon curve_x: 0.85 shortname: 4.33.05_0.85_carbondisulfide--argon geometry: NCIA_D442x10:4.33.05_085 reference_value: 0.324 group: NobleGases tags: "S-Ar,S2-Ar,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.05 carbondisulfide--argon 0.90 curve: 4.33.05 curve_name: carbondisulfide--argon curve_x: 0.90 shortname: 4.33.05_0.90_carbondisulfide--argon geometry: NCIA_D442x10:4.33.05_090 reference_value: -0.486 group: NobleGases tags: "S-Ar,S2-Ar,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.05 carbondisulfide--argon 0.95 curve: 4.33.05 curve_name: carbondisulfide--argon curve_x: 0.95 shortname: 4.33.05_0.95_carbondisulfide--argon geometry: NCIA_D442x10:4.33.05_095 reference_value: -0.778 group: NobleGases tags: "S-Ar,S2-Ar,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.05 carbondisulfide--argon 1.00 curve: 4.33.05 curve_name: carbondisulfide--argon curve_x: 1.00 shortname: 4.33.05_1.00_carbondisulfide--argon geometry: NCIA_D442x10:4.33.05_100 reference_value: -0.819 group: NobleGases tags: "S-Ar,S2-Ar,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.05 carbondisulfide--argon 1.05 curve: 4.33.05 curve_name: carbondisulfide--argon curve_x: 1.05 shortname: 4.33.05_1.05_carbondisulfide--argon geometry: NCIA_D442x10:4.33.05_105 reference_value: -0.750 group: NobleGases tags: "S-Ar,S2-Ar,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.05 carbondisulfide--argon 1.10 curve: 4.33.05 curve_name: carbondisulfide--argon curve_x: 1.10 shortname: 4.33.05_1.10_carbondisulfide--argon geometry: NCIA_D442x10:4.33.05_110 reference_value: -0.644 group: NobleGases tags: "S-Ar,S2-Ar,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.05 carbondisulfide--argon 1.25 curve: 4.33.05 curve_name: carbondisulfide--argon curve_x: 1.25 shortname: 4.33.05_1.25_carbondisulfide--argon geometry: NCIA_D442x10:4.33.05_125 reference_value: -0.352 group: NobleGases tags: "S-Ar,S2-Ar,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.05 carbondisulfide--argon 1.50 curve: 4.33.05 curve_name: carbondisulfide--argon curve_x: 1.50 shortname: 4.33.05_1.50_carbondisulfide--argon geometry: NCIA_D442x10:4.33.05_150 reference_value: -0.120 group: NobleGases tags: "S-Ar,S2-Ar,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.05 carbondisulfide--argon 2.00 curve: 4.33.05 curve_name: carbondisulfide--argon curve_x: 2.00 shortname: 4.33.05_2.00_carbondisulfide--argon geometry: NCIA_D442x10:4.33.05_200 reference_value: -0.020 group: NobleGases tags: "S-Ar,S2-Ar,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.01 thiophene--krypton 0.80 curve: 4.34.01 curve_name: thiophene--krypton curve_x: 0.80 shortname: 4.34.01_0.80_thiophene--krypton geometry: NCIA_D442x10:4.34.01_080 reference_value: 3.974 group: NobleGases tags: "S-Kr,S0-Kr,scaling=0.80,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.01 thiophene--krypton 0.85 curve: 4.34.01 curve_name: thiophene--krypton curve_x: 0.85 shortname: 4.34.01_0.85_thiophene--krypton geometry: NCIA_D442x10:4.34.01_085 reference_value: 0.644 group: NobleGases tags: "S-Kr,S0-Kr,scaling=0.85,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.01 thiophene--krypton 0.90 curve: 4.34.01 curve_name: thiophene--krypton curve_x: 0.90 shortname: 4.34.01_0.90_thiophene--krypton geometry: NCIA_D442x10:4.34.01_090 reference_value: -0.854 group: NobleGases tags: "S-Kr,S0-Kr,scaling=0.90,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.01 thiophene--krypton 0.95 curve: 4.34.01 curve_name: thiophene--krypton curve_x: 0.95 shortname: 4.34.01_0.95_thiophene--krypton geometry: NCIA_D442x10:4.34.01_095 reference_value: -1.395 group: NobleGases tags: "S-Kr,S0-Kr,scaling=0.95,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.01 thiophene--krypton 1.00 curve: 4.34.01 curve_name: thiophene--krypton curve_x: 1.00 shortname: 4.34.01_1.00_thiophene--krypton geometry: NCIA_D442x10:4.34.01_100 reference_value: -1.470 group: NobleGases tags: "S-Kr,S0-Kr,scaling=1.00,equilibrium,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.01 thiophene--krypton 1.05 curve: 4.34.01 curve_name: thiophene--krypton curve_x: 1.05 shortname: 4.34.01_1.05_thiophene--krypton geometry: NCIA_D442x10:4.34.01_105 reference_value: -1.343 group: NobleGases tags: "S-Kr,S0-Kr,scaling=1.05,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.01 thiophene--krypton 1.10 curve: 4.34.01 curve_name: thiophene--krypton curve_x: 1.10 shortname: 4.34.01_1.10_thiophene--krypton geometry: NCIA_D442x10:4.34.01_110 reference_value: -1.146 group: NobleGases tags: "S-Kr,S0-Kr,scaling=1.10,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.01 thiophene--krypton 1.25 curve: 4.34.01 curve_name: thiophene--krypton curve_x: 1.25 shortname: 4.34.01_1.25_thiophene--krypton geometry: NCIA_D442x10:4.34.01_125 reference_value: -0.609 group: NobleGases tags: "S-Kr,S0-Kr,scaling=1.25,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.01 thiophene--krypton 1.50 curve: 4.34.01 curve_name: thiophene--krypton curve_x: 1.50 shortname: 4.34.01_1.50_thiophene--krypton geometry: NCIA_D442x10:4.34.01_150 reference_value: -0.197 group: NobleGases tags: "S-Kr,S0-Kr,scaling=1.50,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.01 thiophene--krypton 2.00 curve: 4.34.01 curve_name: thiophene--krypton curve_x: 2.00 shortname: 4.34.01_2.00_thiophene--krypton geometry: NCIA_D442x10:4.34.01_200 reference_value: -0.031 group: NobleGases tags: "S-Kr,S0-Kr,scaling=2.00,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.02 dimethyldisulfide--krypton 0.80 curve: 4.34.02 curve_name: dimethyldisulfide--krypton curve_x: 0.80 shortname: 4.34.02_0.80_dimethyldisulfide--krypton geometry: NCIA_D442x10:4.34.02_080 reference_value: 1.062 group: NobleGases tags: "S-Kr,S1-Kr,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.02 dimethyldisulfide--krypton 0.85 curve: 4.34.02 curve_name: dimethyldisulfide--krypton curve_x: 0.85 shortname: 4.34.02_0.85_dimethyldisulfide--krypton geometry: NCIA_D442x10:4.34.02_085 reference_value: -0.289 group: NobleGases tags: "S-Kr,S1-Kr,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.02 dimethyldisulfide--krypton 0.90 curve: 4.34.02 curve_name: dimethyldisulfide--krypton curve_x: 0.90 shortname: 4.34.02_0.90_dimethyldisulfide--krypton geometry: NCIA_D442x10:4.34.02_090 reference_value: -0.949 group: NobleGases tags: "S-Kr,S1-Kr,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.02 dimethyldisulfide--krypton 0.95 curve: 4.34.02 curve_name: dimethyldisulfide--krypton curve_x: 0.95 shortname: 4.34.02_0.95_dimethyldisulfide--krypton geometry: NCIA_D442x10:4.34.02_095 reference_value: -1.209 group: NobleGases tags: "S-Kr,S1-Kr,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.02 dimethyldisulfide--krypton 1.00 curve: 4.34.02 curve_name: dimethyldisulfide--krypton curve_x: 1.00 shortname: 4.34.02_1.00_dimethyldisulfide--krypton geometry: NCIA_D442x10:4.34.02_100 reference_value: -1.247 group: NobleGases tags: "S-Kr,S1-Kr,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.02 dimethyldisulfide--krypton 1.05 curve: 4.34.02 curve_name: dimethyldisulfide--krypton curve_x: 1.05 shortname: 4.34.02_1.05_dimethyldisulfide--krypton geometry: NCIA_D442x10:4.34.02_105 reference_value: -1.171 group: NobleGases tags: "S-Kr,S1-Kr,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.02 dimethyldisulfide--krypton 1.10 curve: 4.34.02 curve_name: dimethyldisulfide--krypton curve_x: 1.10 shortname: 4.34.02_1.10_dimethyldisulfide--krypton geometry: NCIA_D442x10:4.34.02_110 reference_value: -1.045 group: NobleGases tags: "S-Kr,S1-Kr,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.02 dimethyldisulfide--krypton 1.25 curve: 4.34.02 curve_name: dimethyldisulfide--krypton curve_x: 1.25 shortname: 4.34.02_1.25_dimethyldisulfide--krypton geometry: NCIA_D442x10:4.34.02_125 reference_value: -0.646 group: NobleGases tags: "S-Kr,S1-Kr,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.02 dimethyldisulfide--krypton 1.50 curve: 4.34.02 curve_name: dimethyldisulfide--krypton curve_x: 1.50 shortname: 4.34.02_1.50_dimethyldisulfide--krypton geometry: NCIA_D442x10:4.34.02_150 reference_value: -0.258 group: NobleGases tags: "S-Kr,S1-Kr,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.02 dimethyldisulfide--krypton 2.00 curve: 4.34.02 curve_name: dimethyldisulfide--krypton curve_x: 2.00 shortname: 4.34.02_2.00_dimethyldisulfide--krypton geometry: NCIA_D442x10:4.34.02_200 reference_value: -0.052 group: NobleGases tags: "S-Kr,S1-Kr,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.07 thioacetone--krypton 0.80 curve: 4.34.07 curve_name: thioacetone--krypton curve_x: 0.80 shortname: 4.34.07_0.80_thioacetone--krypton geometry: NCIA_D442x10:4.34.07_080 reference_value: 1.475 group: NobleGases tags: "S-Kr,S2-Kr,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.07 thioacetone--krypton 0.85 curve: 4.34.07 curve_name: thioacetone--krypton curve_x: 0.85 shortname: 4.34.07_0.85_thioacetone--krypton geometry: NCIA_D442x10:4.34.07_085 reference_value: -0.143 group: NobleGases tags: "S-Kr,S2-Kr,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.07 thioacetone--krypton 0.90 curve: 4.34.07 curve_name: thioacetone--krypton curve_x: 0.90 shortname: 4.34.07_0.90_thioacetone--krypton geometry: NCIA_D442x10:4.34.07_090 reference_value: -0.928 group: NobleGases tags: "S-Kr,S2-Kr,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.07 thioacetone--krypton 0.95 curve: 4.34.07 curve_name: thioacetone--krypton curve_x: 0.95 shortname: 4.34.07_0.95_thioacetone--krypton geometry: NCIA_D442x10:4.34.07_095 reference_value: -1.234 group: NobleGases tags: "S-Kr,S2-Kr,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.07 thioacetone--krypton 1.00 curve: 4.34.07 curve_name: thioacetone--krypton curve_x: 1.00 shortname: 4.34.07_1.00_thioacetone--krypton geometry: NCIA_D442x10:4.34.07_100 reference_value: -1.281 group: NobleGases tags: "S-Kr,S2-Kr,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.07 thioacetone--krypton 1.05 curve: 4.34.07 curve_name: thioacetone--krypton curve_x: 1.05 shortname: 4.34.07_1.05_thioacetone--krypton geometry: NCIA_D442x10:4.34.07_105 reference_value: -1.198 group: NobleGases tags: "S-Kr,S2-Kr,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.07 thioacetone--krypton 1.10 curve: 4.34.07 curve_name: thioacetone--krypton curve_x: 1.10 shortname: 4.34.07_1.10_thioacetone--krypton geometry: NCIA_D442x10:4.34.07_110 reference_value: -1.060 group: NobleGases tags: "S-Kr,S2-Kr,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.07 thioacetone--krypton 1.25 curve: 4.34.07 curve_name: thioacetone--krypton curve_x: 1.25 shortname: 4.34.07_1.25_thioacetone--krypton geometry: NCIA_D442x10:4.34.07_125 reference_value: -0.634 group: NobleGases tags: "S-Kr,S2-Kr,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.07 thioacetone--krypton 1.50 curve: 4.34.07 curve_name: thioacetone--krypton curve_x: 1.50 shortname: 4.34.07_1.50_thioacetone--krypton geometry: NCIA_D442x10:4.34.07_150 reference_value: -0.241 group: NobleGases tags: "S-Kr,S2-Kr,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.07 thioacetone--krypton 2.00 curve: 4.34.07 curve_name: thioacetone--krypton curve_x: 2.00 shortname: 4.34.07_2.00_thioacetone--krypton geometry: NCIA_D442x10:4.34.07_200 reference_value: -0.046 group: NobleGases tags: "S-Kr,S2-Kr,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.01 thiophene--xenon 0.80 curve: 4.35.01 curve_name: thiophene--xenon curve_x: 0.80 shortname: 4.35.01_0.80_thiophene--xenon geometry: NCIA_D442x10:4.35.01_080 reference_value: 5.360 group: NobleGases tags: "S-Xe,S0-Xe,scaling=0.80,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.01 thiophene--xenon 0.85 curve: 4.35.01 curve_name: thiophene--xenon curve_x: 0.85 shortname: 4.35.01_0.85_thiophene--xenon geometry: NCIA_D442x10:4.35.01_085 reference_value: 0.985 group: NobleGases tags: "S-Xe,S0-Xe,scaling=0.85,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.01 thiophene--xenon 0.90 curve: 4.35.01 curve_name: thiophene--xenon curve_x: 0.90 shortname: 4.35.01_0.90_thiophene--xenon geometry: NCIA_D442x10:4.35.01_090 reference_value: -1.011 group: NobleGases tags: "S-Xe,S0-Xe,scaling=0.90,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.01 thiophene--xenon 0.95 curve: 4.35.01 curve_name: thiophene--xenon curve_x: 0.95 shortname: 4.35.01_0.95_thiophene--xenon geometry: NCIA_D442x10:4.35.01_095 reference_value: -1.755 group: NobleGases tags: "S-Xe,S0-Xe,scaling=0.95,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.01 thiophene--xenon 1.00 curve: 4.35.01 curve_name: thiophene--xenon curve_x: 1.00 shortname: 4.35.01_1.00_thiophene--xenon geometry: NCIA_D442x10:4.35.01_100 reference_value: -1.879 group: NobleGases tags: "S-Xe,S0-Xe,scaling=1.00,equilibrium,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.01 thiophene--xenon 1.05 curve: 4.35.01 curve_name: thiophene--xenon curve_x: 1.05 shortname: 4.35.01_1.05_thiophene--xenon geometry: NCIA_D442x10:4.35.01_105 reference_value: -1.729 group: NobleGases tags: "S-Xe,S0-Xe,scaling=1.05,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.01 thiophene--xenon 1.10 curve: 4.35.01 curve_name: thiophene--xenon curve_x: 1.10 shortname: 4.35.01_1.10_thiophene--xenon geometry: NCIA_D442x10:4.35.01_110 reference_value: -1.482 group: NobleGases tags: "S-Xe,S0-Xe,scaling=1.10,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.01 thiophene--xenon 1.25 curve: 4.35.01 curve_name: thiophene--xenon curve_x: 1.25 shortname: 4.35.01_1.25_thiophene--xenon geometry: NCIA_D442x10:4.35.01_125 reference_value: -0.789 group: NobleGases tags: "S-Xe,S0-Xe,scaling=1.25,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.01 thiophene--xenon 1.50 curve: 4.35.01 curve_name: thiophene--xenon curve_x: 1.50 shortname: 4.35.01_1.50_thiophene--xenon geometry: NCIA_D442x10:4.35.01_150 reference_value: -0.254 group: NobleGases tags: "S-Xe,S0-Xe,scaling=1.50,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.01 thiophene--xenon 2.00 curve: 4.35.01 curve_name: thiophene--xenon curve_x: 2.00 shortname: 4.35.01_2.00_thiophene--xenon geometry: NCIA_D442x10:4.35.01_200 reference_value: -0.040 group: NobleGases tags: "S-Xe,S0-Xe,scaling=2.00,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.03 dimethyldisulfide--xenon 0.80 curve: 4.35.03 curve_name: dimethyldisulfide--xenon curve_x: 0.80 shortname: 4.35.03_0.80_dimethyldisulfide--xenon geometry: NCIA_D442x10:4.35.03_080 reference_value: 1.678 group: NobleGases tags: "S-Xe,S1-Xe,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.03 dimethyldisulfide--xenon 0.85 curve: 4.35.03 curve_name: dimethyldisulfide--xenon curve_x: 0.85 shortname: 4.35.03_0.85_dimethyldisulfide--xenon geometry: NCIA_D442x10:4.35.03_085 reference_value: -0.194 group: NobleGases tags: "S-Xe,S1-Xe,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.03 dimethyldisulfide--xenon 0.90 curve: 4.35.03 curve_name: dimethyldisulfide--xenon curve_x: 0.90 shortname: 4.35.03_0.90_dimethyldisulfide--xenon geometry: NCIA_D442x10:4.35.03_090 reference_value: -1.125 group: NobleGases tags: "S-Xe,S1-Xe,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.03 dimethyldisulfide--xenon 0.95 curve: 4.35.03 curve_name: dimethyldisulfide--xenon curve_x: 0.95 shortname: 4.35.03_0.95_dimethyldisulfide--xenon geometry: NCIA_D442x10:4.35.03_095 reference_value: -1.505 group: NobleGases tags: "S-Xe,S1-Xe,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.03 dimethyldisulfide--xenon 1.00 curve: 4.35.03 curve_name: dimethyldisulfide--xenon curve_x: 1.00 shortname: 4.35.03_1.00_dimethyldisulfide--xenon geometry: NCIA_D442x10:4.35.03_100 reference_value: -1.578 group: NobleGases tags: "S-Xe,S1-Xe,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.03 dimethyldisulfide--xenon 1.05 curve: 4.35.03 curve_name: dimethyldisulfide--xenon curve_x: 1.05 shortname: 4.35.03_1.05_dimethyldisulfide--xenon geometry: NCIA_D442x10:4.35.03_105 reference_value: -1.493 group: NobleGases tags: "S-Xe,S1-Xe,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.03 dimethyldisulfide--xenon 1.10 curve: 4.35.03 curve_name: dimethyldisulfide--xenon curve_x: 1.10 shortname: 4.35.03_1.10_dimethyldisulfide--xenon geometry: NCIA_D442x10:4.35.03_110 reference_value: -1.336 group: NobleGases tags: "S-Xe,S1-Xe,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.03 dimethyldisulfide--xenon 1.25 curve: 4.35.03 curve_name: dimethyldisulfide--xenon curve_x: 1.25 shortname: 4.35.03_1.25_dimethyldisulfide--xenon geometry: NCIA_D442x10:4.35.03_125 reference_value: -0.823 group: NobleGases tags: "S-Xe,S1-Xe,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.03 dimethyldisulfide--xenon 1.50 curve: 4.35.03 curve_name: dimethyldisulfide--xenon curve_x: 1.50 shortname: 4.35.03_1.50_dimethyldisulfide--xenon geometry: NCIA_D442x10:4.35.03_150 reference_value: -0.324 group: NobleGases tags: "S-Xe,S1-Xe,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.03 dimethyldisulfide--xenon 2.00 curve: 4.35.03 curve_name: dimethyldisulfide--xenon curve_x: 2.00 shortname: 4.35.03_2.00_dimethyldisulfide--xenon geometry: NCIA_D442x10:4.35.03_200 reference_value: -0.064 group: NobleGases tags: "S-Xe,S1-Xe,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.07 thioacetone--xenon 0.80 curve: 4.35.07 curve_name: thioacetone--xenon curve_x: 0.80 shortname: 4.35.07_0.80_thioacetone--xenon geometry: NCIA_D442x10:4.35.07_080 reference_value: 2.553 group: NobleGases tags: "S-Xe,S2-Xe,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.07 thioacetone--xenon 0.85 curve: 4.35.07 curve_name: thioacetone--xenon curve_x: 0.85 shortname: 4.35.07_0.85_thioacetone--xenon geometry: NCIA_D442x10:4.35.07_085 reference_value: 0.177 group: NobleGases tags: "S-Xe,S2-Xe,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.07 thioacetone--xenon 0.90 curve: 4.35.07 curve_name: thioacetone--xenon curve_x: 0.90 shortname: 4.35.07_0.90_thioacetone--xenon geometry: NCIA_D442x10:4.35.07_090 reference_value: -0.990 group: NobleGases tags: "S-Xe,S2-Xe,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.07 thioacetone--xenon 0.95 curve: 4.35.07 curve_name: thioacetone--xenon curve_x: 0.95 shortname: 4.35.07_0.95_thioacetone--xenon geometry: NCIA_D442x10:4.35.07_095 reference_value: -1.466 group: NobleGases tags: "S-Xe,S2-Xe,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.07 thioacetone--xenon 1.00 curve: 4.35.07 curve_name: thioacetone--xenon curve_x: 1.00 shortname: 4.35.07_1.00_thioacetone--xenon geometry: NCIA_D442x10:4.35.07_100 reference_value: -1.568 group: NobleGases tags: "S-Xe,S2-Xe,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.07 thioacetone--xenon 1.05 curve: 4.35.07 curve_name: thioacetone--xenon curve_x: 1.05 shortname: 4.35.07_1.05_thioacetone--xenon geometry: NCIA_D442x10:4.35.07_105 reference_value: -1.485 group: NobleGases tags: "S-Xe,S2-Xe,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.07 thioacetone--xenon 1.10 curve: 4.35.07 curve_name: thioacetone--xenon curve_x: 1.10 shortname: 4.35.07_1.10_thioacetone--xenon geometry: NCIA_D442x10:4.35.07_110 reference_value: -1.320 group: NobleGases tags: "S-Xe,S2-Xe,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.07 thioacetone--xenon 1.25 curve: 4.35.07 curve_name: thioacetone--xenon curve_x: 1.25 shortname: 4.35.07_1.25_thioacetone--xenon geometry: NCIA_D442x10:4.35.07_125 reference_value: -0.789 group: NobleGases tags: "S-Xe,S2-Xe,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.07 thioacetone--xenon 1.50 curve: 4.35.07 curve_name: thioacetone--xenon curve_x: 1.50 shortname: 4.35.07_1.50_thioacetone--xenon geometry: NCIA_D442x10:4.35.07_150 reference_value: -0.295 group: NobleGases tags: "S-Xe,S2-Xe,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.07 thioacetone--xenon 2.00 curve: 4.35.07 curve_name: thioacetone--xenon curve_x: 2.00 shortname: 4.35.07_2.00_thioacetone--xenon geometry: NCIA_D442x10:4.35.07_200 reference_value: -0.054 group: NobleGases tags: "S-Xe,S2-Xe,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36.02 hexafluorobenzene--helium 0.80 curve: 4.36.02 curve_name: hexafluorobenzene--helium curve_x: 0.80 shortname: 4.36.02_0.80_hexafluorobenzene--helium geometry: NCIA_D442x10:4.36.02_080 reference_value: 0.736 group: NobleGases tags: "F-He,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36.02 hexafluorobenzene--helium 0.85 curve: 4.36.02 curve_name: hexafluorobenzene--helium curve_x: 0.85 shortname: 4.36.02_0.85_hexafluorobenzene--helium geometry: NCIA_D442x10:4.36.02_085 reference_value: 0.120 group: NobleGases tags: "F-He,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36.02 hexafluorobenzene--helium 0.90 curve: 4.36.02 curve_name: hexafluorobenzene--helium curve_x: 0.90 shortname: 4.36.02_0.90_hexafluorobenzene--helium geometry: NCIA_D442x10:4.36.02_090 reference_value: -0.166 group: NobleGases tags: "F-He,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36.02 hexafluorobenzene--helium 0.95 curve: 4.36.02 curve_name: hexafluorobenzene--helium curve_x: 0.95 shortname: 4.36.02_0.95_hexafluorobenzene--helium geometry: NCIA_D442x10:4.36.02_095 reference_value: -0.275 group: NobleGases tags: "F-He,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36.02 hexafluorobenzene--helium 1.00 curve: 4.36.02 curve_name: hexafluorobenzene--helium curve_x: 1.00 shortname: 4.36.02_1.00_hexafluorobenzene--helium geometry: NCIA_D442x10:4.36.02_100 reference_value: -0.294 group: NobleGases tags: "F-He,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36.02 hexafluorobenzene--helium 1.05 curve: 4.36.02 curve_name: hexafluorobenzene--helium curve_x: 1.05 shortname: 4.36.02_1.05_hexafluorobenzene--helium geometry: NCIA_D442x10:4.36.02_105 reference_value: -0.273 group: NobleGases tags: "F-He,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36.02 hexafluorobenzene--helium 1.10 curve: 4.36.02 curve_name: hexafluorobenzene--helium curve_x: 1.10 shortname: 4.36.02_1.10_hexafluorobenzene--helium geometry: NCIA_D442x10:4.36.02_110 reference_value: -0.237 group: NobleGases tags: "F-He,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36.02 hexafluorobenzene--helium 1.25 curve: 4.36.02 curve_name: hexafluorobenzene--helium curve_x: 1.25 shortname: 4.36.02_1.25_hexafluorobenzene--helium geometry: NCIA_D442x10:4.36.02_125 reference_value: -0.133 group: NobleGases tags: "F-He,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36.02 hexafluorobenzene--helium 1.50 curve: 4.36.02 curve_name: hexafluorobenzene--helium curve_x: 1.50 shortname: 4.36.02_1.50_hexafluorobenzene--helium geometry: NCIA_D442x10:4.36.02_150 reference_value: -0.047 group: NobleGases tags: "F-He,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36.02 hexafluorobenzene--helium 2.00 curve: 4.36.02 curve_name: hexafluorobenzene--helium curve_x: 2.00 shortname: 4.36.02_2.00_hexafluorobenzene--helium geometry: NCIA_D442x10:4.36.02_200 reference_value: -0.008 group: NobleGases tags: "F-He,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37.02 tetrafluoroethylene--neon 0.80 curve: 4.37.02 curve_name: tetrafluoroethylene--neon curve_x: 0.80 shortname: 4.37.02_0.80_tetrafluoroethylene--neon geometry: NCIA_D442x10:4.37.02_080 reference_value: 0.962 group: NobleGases tags: "F-Ne,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37.02 tetrafluoroethylene--neon 0.85 curve: 4.37.02 curve_name: tetrafluoroethylene--neon curve_x: 0.85 shortname: 4.37.02_0.85_tetrafluoroethylene--neon geometry: NCIA_D442x10:4.37.02_085 reference_value: 0.158 group: NobleGases tags: "F-Ne,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37.02 tetrafluoroethylene--neon 0.90 curve: 4.37.02 curve_name: tetrafluoroethylene--neon curve_x: 0.90 shortname: 4.37.02_0.90_tetrafluoroethylene--neon geometry: NCIA_D442x10:4.37.02_090 reference_value: -0.202 group: NobleGases tags: "F-Ne,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37.02 tetrafluoroethylene--neon 0.95 curve: 4.37.02 curve_name: tetrafluoroethylene--neon curve_x: 0.95 shortname: 4.37.02_0.95_tetrafluoroethylene--neon geometry: NCIA_D442x10:4.37.02_095 reference_value: -0.333 group: NobleGases tags: "F-Ne,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37.02 tetrafluoroethylene--neon 1.00 curve: 4.37.02 curve_name: tetrafluoroethylene--neon curve_x: 1.00 shortname: 4.37.02_1.00_tetrafluoroethylene--neon geometry: NCIA_D442x10:4.37.02_100 reference_value: -0.353 group: NobleGases tags: "F-Ne,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37.02 tetrafluoroethylene--neon 1.05 curve: 4.37.02 curve_name: tetrafluoroethylene--neon curve_x: 1.05 shortname: 4.37.02_1.05_tetrafluoroethylene--neon geometry: NCIA_D442x10:4.37.02_105 reference_value: -0.325 group: NobleGases tags: "F-Ne,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37.02 tetrafluoroethylene--neon 1.10 curve: 4.37.02 curve_name: tetrafluoroethylene--neon curve_x: 1.10 shortname: 4.37.02_1.10_tetrafluoroethylene--neon geometry: NCIA_D442x10:4.37.02_110 reference_value: -0.280 group: NobleGases tags: "F-Ne,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37.02 tetrafluoroethylene--neon 1.25 curve: 4.37.02 curve_name: tetrafluoroethylene--neon curve_x: 1.25 shortname: 4.37.02_1.25_tetrafluoroethylene--neon geometry: NCIA_D442x10:4.37.02_125 reference_value: -0.155 group: NobleGases tags: "F-Ne,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37.02 tetrafluoroethylene--neon 1.50 curve: 4.37.02 curve_name: tetrafluoroethylene--neon curve_x: 1.50 shortname: 4.37.02_1.50_tetrafluoroethylene--neon geometry: NCIA_D442x10:4.37.02_150 reference_value: -0.054 group: NobleGases tags: "F-Ne,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37.02 tetrafluoroethylene--neon 2.00 curve: 4.37.02 curve_name: tetrafluoroethylene--neon curve_x: 2.00 shortname: 4.37.02_2.00_tetrafluoroethylene--neon geometry: NCIA_D442x10:4.37.02_200 reference_value: -0.009 group: NobleGases tags: "F-Ne,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38.02 tetrafluoroethylene--argon 0.80 curve: 4.38.02 curve_name: tetrafluoroethylene--argon curve_x: 0.80 shortname: 4.38.02_0.80_tetrafluoroethylene--argon geometry: NCIA_D442x10:4.38.02_080 reference_value: 2.081 group: NobleGases tags: "F-Ar,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38.02 tetrafluoroethylene--argon 0.85 curve: 4.38.02 curve_name: tetrafluoroethylene--argon curve_x: 0.85 shortname: 4.38.02_0.85_tetrafluoroethylene--argon geometry: NCIA_D442x10:4.38.02_085 reference_value: 0.292 group: NobleGases tags: "F-Ar,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38.02 tetrafluoroethylene--argon 0.90 curve: 4.38.02 curve_name: tetrafluoroethylene--argon curve_x: 0.90 shortname: 4.38.02_0.90_tetrafluoroethylene--argon geometry: NCIA_D442x10:4.38.02_090 reference_value: -0.481 group: NobleGases tags: "F-Ar,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38.02 tetrafluoroethylene--argon 0.95 curve: 4.38.02 curve_name: tetrafluoroethylene--argon curve_x: 0.95 shortname: 4.38.02_0.95_tetrafluoroethylene--argon geometry: NCIA_D442x10:4.38.02_095 reference_value: -0.741 group: NobleGases tags: "F-Ar,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38.02 tetrafluoroethylene--argon 1.00 curve: 4.38.02 curve_name: tetrafluoroethylene--argon curve_x: 1.00 shortname: 4.38.02_1.00_tetrafluoroethylene--argon geometry: NCIA_D442x10:4.38.02_100 reference_value: -0.762 group: NobleGases tags: "F-Ar,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38.02 tetrafluoroethylene--argon 1.05 curve: 4.38.02 curve_name: tetrafluoroethylene--argon curve_x: 1.05 shortname: 4.38.02_1.05_tetrafluoroethylene--argon geometry: NCIA_D442x10:4.38.02_105 reference_value: -0.684 group: NobleGases tags: "F-Ar,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38.02 tetrafluoroethylene--argon 1.10 curve: 4.38.02 curve_name: tetrafluoroethylene--argon curve_x: 1.10 shortname: 4.38.02_1.10_tetrafluoroethylene--argon geometry: NCIA_D442x10:4.38.02_110 reference_value: -0.577 group: NobleGases tags: "F-Ar,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38.02 tetrafluoroethylene--argon 1.25 curve: 4.38.02 curve_name: tetrafluoroethylene--argon curve_x: 1.25 shortname: 4.38.02_1.25_tetrafluoroethylene--argon geometry: NCIA_D442x10:4.38.02_125 reference_value: -0.301 group: NobleGases tags: "F-Ar,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38.02 tetrafluoroethylene--argon 1.50 curve: 4.38.02 curve_name: tetrafluoroethylene--argon curve_x: 1.50 shortname: 4.38.02_1.50_tetrafluoroethylene--argon geometry: NCIA_D442x10:4.38.02_150 reference_value: -0.101 group: NobleGases tags: "F-Ar,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38.02 tetrafluoroethylene--argon 2.00 curve: 4.38.02 curve_name: tetrafluoroethylene--argon curve_x: 2.00 shortname: 4.38.02_2.00_tetrafluoroethylene--argon geometry: NCIA_D442x10:4.38.02_200 reference_value: -0.017 group: NobleGases tags: "F-Ar,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39.01 fluorine--krypton 0.80 curve: 4.39.01 curve_name: fluorine--krypton curve_x: 0.80 shortname: 4.39.01_0.80_fluorine--krypton geometry: NCIA_D442x10:4.39.01_080 reference_value: 1.260 group: NobleGases tags: "F-Kr,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39.01 fluorine--krypton 0.85 curve: 4.39.01 curve_name: fluorine--krypton curve_x: 0.85 shortname: 4.39.01_0.85_fluorine--krypton geometry: NCIA_D442x10:4.39.01_085 reference_value: 0.215 group: NobleGases tags: "F-Kr,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39.01 fluorine--krypton 0.90 curve: 4.39.01 curve_name: fluorine--krypton curve_x: 0.90 shortname: 4.39.01_0.90_fluorine--krypton geometry: NCIA_D442x10:4.39.01_090 reference_value: -0.209 group: NobleGases tags: "F-Kr,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39.01 fluorine--krypton 0.95 curve: 4.39.01 curve_name: fluorine--krypton curve_x: 0.95 shortname: 4.39.01_0.95_fluorine--krypton geometry: NCIA_D442x10:4.39.01_095 reference_value: -0.344 group: NobleGases tags: "F-Kr,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39.01 fluorine--krypton 1.00 curve: 4.39.01 curve_name: fluorine--krypton curve_x: 1.00 shortname: 4.39.01_1.00_fluorine--krypton geometry: NCIA_D442x10:4.39.01_100 reference_value: -0.350 group: NobleGases tags: "F-Kr,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39.01 fluorine--krypton 1.05 curve: 4.39.01 curve_name: fluorine--krypton curve_x: 1.05 shortname: 4.39.01_1.05_fluorine--krypton geometry: NCIA_D442x10:4.39.01_105 reference_value: -0.308 group: NobleGases tags: "F-Kr,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39.01 fluorine--krypton 1.10 curve: 4.39.01 curve_name: fluorine--krypton curve_x: 1.10 shortname: 4.39.01_1.10_fluorine--krypton geometry: NCIA_D442x10:4.39.01_110 reference_value: -0.255 group: NobleGases tags: "F-Kr,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39.01 fluorine--krypton 1.25 curve: 4.39.01 curve_name: fluorine--krypton curve_x: 1.25 shortname: 4.39.01_1.25_fluorine--krypton geometry: NCIA_D442x10:4.39.01_125 reference_value: -0.126 group: NobleGases tags: "F-Kr,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39.01 fluorine--krypton 1.50 curve: 4.39.01 curve_name: fluorine--krypton curve_x: 1.50 shortname: 4.39.01_1.50_fluorine--krypton geometry: NCIA_D442x10:4.39.01_150 reference_value: -0.040 group: NobleGases tags: "F-Kr,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39.01 fluorine--krypton 2.00 curve: 4.39.01 curve_name: fluorine--krypton curve_x: 2.00 shortname: 4.39.01_2.00_fluorine--krypton geometry: NCIA_D442x10:4.39.01_200 reference_value: -0.005 group: NobleGases tags: "F-Kr,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40.02 fluorine--xenon 0.80 curve: 4.40.02 curve_name: fluorine--xenon curve_x: 0.80 shortname: 4.40.02_0.80_fluorine--xenon geometry: NCIA_D442x10:4.40.02_080 reference_value: 1.689 group: NobleGases tags: "F-Xe,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40.02 fluorine--xenon 0.85 curve: 4.40.02 curve_name: fluorine--xenon curve_x: 0.85 shortname: 4.40.02_0.85_fluorine--xenon geometry: NCIA_D442x10:4.40.02_085 reference_value: 0.384 group: NobleGases tags: "F-Xe,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40.02 fluorine--xenon 0.90 curve: 4.40.02 curve_name: fluorine--xenon curve_x: 0.90 shortname: 4.40.02_0.90_fluorine--xenon geometry: NCIA_D442x10:4.40.02_090 reference_value: -0.169 group: NobleGases tags: "F-Xe,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40.02 fluorine--xenon 0.95 curve: 4.40.02 curve_name: fluorine--xenon curve_x: 0.95 shortname: 4.40.02_0.95_fluorine--xenon geometry: NCIA_D442x10:4.40.02_095 reference_value: -0.359 group: NobleGases tags: "F-Xe,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40.02 fluorine--xenon 1.00 curve: 4.40.02 curve_name: fluorine--xenon curve_x: 1.00 shortname: 4.40.02_1.00_fluorine--xenon geometry: NCIA_D442x10:4.40.02_100 reference_value: -0.386 group: NobleGases tags: "F-Xe,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40.02 fluorine--xenon 1.05 curve: 4.40.02 curve_name: fluorine--xenon curve_x: 1.05 shortname: 4.40.02_1.05_fluorine--xenon geometry: NCIA_D442x10:4.40.02_105 reference_value: -0.348 group: NobleGases tags: "F-Xe,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40.02 fluorine--xenon 1.10 curve: 4.40.02 curve_name: fluorine--xenon curve_x: 1.10 shortname: 4.40.02_1.10_fluorine--xenon geometry: NCIA_D442x10:4.40.02_110 reference_value: -0.291 group: NobleGases tags: "F-Xe,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40.02 fluorine--xenon 1.25 curve: 4.40.02 curve_name: fluorine--xenon curve_x: 1.25 shortname: 4.40.02_1.25_fluorine--xenon geometry: NCIA_D442x10:4.40.02_125 reference_value: -0.144 group: NobleGases tags: "F-Xe,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40.02 fluorine--xenon 1.50 curve: 4.40.02 curve_name: fluorine--xenon curve_x: 1.50 shortname: 4.40.02_1.50_fluorine--xenon geometry: NCIA_D442x10:4.40.02_150 reference_value: -0.045 group: NobleGases tags: "F-Xe,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40.02 fluorine--xenon 2.00 curve: 4.40.02 curve_name: fluorine--xenon curve_x: 2.00 shortname: 4.40.02_2.00_fluorine--xenon geometry: NCIA_D442x10:4.40.02_200 reference_value: -0.007 group: NobleGases tags: "F-Xe,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41.01 dichloromethane--helium 0.80 curve: 4.41.01 curve_name: dichloromethane--helium curve_x: 0.80 shortname: 4.41.01_0.80_dichloromethane--helium geometry: NCIA_D442x10:4.41.01_080 reference_value: 0.098 group: NobleGases tags: "Cl-He,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41.01 dichloromethane--helium 0.85 curve: 4.41.01 curve_name: dichloromethane--helium curve_x: 0.85 shortname: 4.41.01_0.85_dichloromethane--helium geometry: NCIA_D442x10:4.41.01_085 reference_value: -0.083 group: NobleGases tags: "Cl-He,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41.01 dichloromethane--helium 0.90 curve: 4.41.01 curve_name: dichloromethane--helium curve_x: 0.90 shortname: 4.41.01_0.90_dichloromethane--helium geometry: NCIA_D442x10:4.41.01_090 reference_value: -0.169 group: NobleGases tags: "Cl-He,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41.01 dichloromethane--helium 0.95 curve: 4.41.01 curve_name: dichloromethane--helium curve_x: 0.95 shortname: 4.41.01_0.95_dichloromethane--helium geometry: NCIA_D442x10:4.41.01_095 reference_value: -0.199 group: NobleGases tags: "Cl-He,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41.01 dichloromethane--helium 1.00 curve: 4.41.01 curve_name: dichloromethane--helium curve_x: 1.00 shortname: 4.41.01_1.00_dichloromethane--helium geometry: NCIA_D442x10:4.41.01_100 reference_value: -0.201 group: NobleGases tags: "Cl-He,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41.01 dichloromethane--helium 1.05 curve: 4.41.01 curve_name: dichloromethane--helium curve_x: 1.05 shortname: 4.41.01_1.05_dichloromethane--helium geometry: NCIA_D442x10:4.41.01_105 reference_value: -0.187 group: NobleGases tags: "Cl-He,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41.01 dichloromethane--helium 1.10 curve: 4.41.01 curve_name: dichloromethane--helium curve_x: 1.10 shortname: 4.41.01_1.10_dichloromethane--helium geometry: NCIA_D442x10:4.41.01_110 reference_value: -0.167 group: NobleGases tags: "Cl-He,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41.01 dichloromethane--helium 1.25 curve: 4.41.01 curve_name: dichloromethane--helium curve_x: 1.25 shortname: 4.41.01_1.25_dichloromethane--helium geometry: NCIA_D442x10:4.41.01_125 reference_value: -0.105 group: NobleGases tags: "Cl-He,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41.01 dichloromethane--helium 1.50 curve: 4.41.01 curve_name: dichloromethane--helium curve_x: 1.50 shortname: 4.41.01_1.50_dichloromethane--helium geometry: NCIA_D442x10:4.41.01_150 reference_value: -0.045 group: NobleGases tags: "Cl-He,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41.01 dichloromethane--helium 2.00 curve: 4.41.01 curve_name: dichloromethane--helium curve_x: 2.00 shortname: 4.41.01_2.00_dichloromethane--helium geometry: NCIA_D442x10:4.41.01_200 reference_value: -0.010 group: NobleGases tags: "Cl-He,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42.03 dichloromethane--neon 0.80 curve: 4.42.03 curve_name: dichloromethane--neon curve_x: 0.80 shortname: 4.42.03_0.80_dichloromethane--neon geometry: NCIA_D442x10:4.42.03_080 reference_value: 0.355 group: NobleGases tags: "Cl-Ne,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42.03 dichloromethane--neon 0.85 curve: 4.42.03 curve_name: dichloromethane--neon curve_x: 0.85 shortname: 4.42.03_0.85_dichloromethane--neon geometry: NCIA_D442x10:4.42.03_085 reference_value: -0.075 group: NobleGases tags: "Cl-Ne,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42.03 dichloromethane--neon 0.90 curve: 4.42.03 curve_name: dichloromethane--neon curve_x: 0.90 shortname: 4.42.03_0.90_dichloromethane--neon geometry: NCIA_D442x10:4.42.03_090 reference_value: -0.282 group: NobleGases tags: "Cl-Ne,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42.03 dichloromethane--neon 0.95 curve: 4.42.03 curve_name: dichloromethane--neon curve_x: 0.95 shortname: 4.42.03_0.95_dichloromethane--neon geometry: NCIA_D442x10:4.42.03_095 reference_value: -0.362 group: NobleGases tags: "Cl-Ne,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42.03 dichloromethane--neon 1.00 curve: 4.42.03 curve_name: dichloromethane--neon curve_x: 1.00 shortname: 4.42.03_1.00_dichloromethane--neon geometry: NCIA_D442x10:4.42.03_100 reference_value: -0.375 group: NobleGases tags: "Cl-Ne,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42.03 dichloromethane--neon 1.05 curve: 4.42.03 curve_name: dichloromethane--neon curve_x: 1.05 shortname: 4.42.03_1.05_dichloromethane--neon geometry: NCIA_D442x10:4.42.03_105 reference_value: -0.352 group: NobleGases tags: "Cl-Ne,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42.03 dichloromethane--neon 1.10 curve: 4.42.03 curve_name: dichloromethane--neon curve_x: 1.10 shortname: 4.42.03_1.10_dichloromethane--neon geometry: NCIA_D442x10:4.42.03_110 reference_value: -0.315 group: NobleGases tags: "Cl-Ne,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42.03 dichloromethane--neon 1.25 curve: 4.42.03 curve_name: dichloromethane--neon curve_x: 1.25 shortname: 4.42.03_1.25_dichloromethane--neon geometry: NCIA_D442x10:4.42.03_125 reference_value: -0.198 group: NobleGases tags: "Cl-Ne,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42.03 dichloromethane--neon 1.50 curve: 4.42.03 curve_name: dichloromethane--neon curve_x: 1.50 shortname: 4.42.03_1.50_dichloromethane--neon geometry: NCIA_D442x10:4.42.03_150 reference_value: -0.082 group: NobleGases tags: "Cl-Ne,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42.03 dichloromethane--neon 2.00 curve: 4.42.03 curve_name: dichloromethane--neon curve_x: 2.00 shortname: 4.42.03_2.00_dichloromethane--neon geometry: NCIA_D442x10:4.42.03_200 reference_value: -0.017 group: NobleGases tags: "Cl-Ne,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43.02 chlorine--argon 0.80 curve: 4.43.02 curve_name: chlorine--argon curve_x: 0.80 shortname: 4.43.02_0.80_chlorine--argon geometry: NCIA_D442x10:4.43.02_080 reference_value: 2.329 group: NobleGases tags: "Cl-Ar,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43.02 chlorine--argon 0.85 curve: 4.43.02 curve_name: chlorine--argon curve_x: 0.85 shortname: 4.43.02_0.85_chlorine--argon geometry: NCIA_D442x10:4.43.02_085 reference_value: 0.473 group: NobleGases tags: "Cl-Ar,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43.02 chlorine--argon 0.90 curve: 4.43.02 curve_name: chlorine--argon curve_x: 0.90 shortname: 4.43.02_0.90_chlorine--argon geometry: NCIA_D442x10:4.43.02_090 reference_value: -0.321 group: NobleGases tags: "Cl-Ar,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43.02 chlorine--argon 0.95 curve: 4.43.02 curve_name: chlorine--argon curve_x: 0.95 shortname: 4.43.02_0.95_chlorine--argon geometry: NCIA_D442x10:4.43.02_095 reference_value: -0.593 group: NobleGases tags: "Cl-Ar,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43.02 chlorine--argon 1.00 curve: 4.43.02 curve_name: chlorine--argon curve_x: 1.00 shortname: 4.43.02_1.00_chlorine--argon geometry: NCIA_D442x10:4.43.02_100 reference_value: -0.629 group: NobleGases tags: "Cl-Ar,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43.02 chlorine--argon 1.05 curve: 4.43.02 curve_name: chlorine--argon curve_x: 1.05 shortname: 4.43.02_1.05_chlorine--argon geometry: NCIA_D442x10:4.43.02_105 reference_value: -0.570 group: NobleGases tags: "Cl-Ar,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43.02 chlorine--argon 1.10 curve: 4.43.02 curve_name: chlorine--argon curve_x: 1.10 shortname: 4.43.02_1.10_chlorine--argon geometry: NCIA_D442x10:4.43.02_110 reference_value: -0.481 group: NobleGases tags: "Cl-Ar,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43.02 chlorine--argon 1.25 curve: 4.43.02 curve_name: chlorine--argon curve_x: 1.25 shortname: 4.43.02_1.25_chlorine--argon geometry: NCIA_D442x10:4.43.02_125 reference_value: -0.249 group: NobleGases tags: "Cl-Ar,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43.02 chlorine--argon 1.50 curve: 4.43.02 curve_name: chlorine--argon curve_x: 1.50 shortname: 4.43.02_1.50_chlorine--argon geometry: NCIA_D442x10:4.43.02_150 reference_value: -0.079 group: NobleGases tags: "Cl-Ar,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43.02 chlorine--argon 2.00 curve: 4.43.02 curve_name: chlorine--argon curve_x: 2.00 shortname: 4.43.02_2.00_chlorine--argon geometry: NCIA_D442x10:4.43.02_200 reference_value: -0.012 group: NobleGases tags: "Cl-Ar,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44.01 trichloromethane--krypton 0.80 curve: 4.44.01 curve_name: trichloromethane--krypton curve_x: 0.80 shortname: 4.44.01_0.80_trichloromethane--krypton geometry: NCIA_D442x10:4.44.01_080 reference_value: 2.711 group: NobleGases tags: "Cl-Kr,scaling=0.80,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44.01 trichloromethane--krypton 0.85 curve: 4.44.01 curve_name: trichloromethane--krypton curve_x: 0.85 shortname: 4.44.01_0.85_trichloromethane--krypton geometry: NCIA_D442x10:4.44.01_085 reference_value: 0.395 group: NobleGases tags: "Cl-Kr,scaling=0.85,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44.01 trichloromethane--krypton 0.90 curve: 4.44.01 curve_name: trichloromethane--krypton curve_x: 0.90 shortname: 4.44.01_0.90_trichloromethane--krypton geometry: NCIA_D442x10:4.44.01_090 reference_value: -0.670 group: NobleGases tags: "Cl-Kr,scaling=0.90,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44.01 trichloromethane--krypton 0.95 curve: 4.44.01 curve_name: trichloromethane--krypton curve_x: 0.95 shortname: 4.44.01_0.95_trichloromethane--krypton geometry: NCIA_D442x10:4.44.01_095 reference_value: -1.068 group: NobleGases tags: "Cl-Kr,scaling=0.95,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44.01 trichloromethane--krypton 1.00 curve: 4.44.01 curve_name: trichloromethane--krypton curve_x: 1.00 shortname: 4.44.01_1.00_trichloromethane--krypton geometry: NCIA_D442x10:4.44.01_100 reference_value: -1.131 group: NobleGases tags: "Cl-Kr,scaling=1.00,equilibrium,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44.01 trichloromethane--krypton 1.05 curve: 4.44.01 curve_name: trichloromethane--krypton curve_x: 1.05 shortname: 4.44.01_1.05_trichloromethane--krypton geometry: NCIA_D442x10:4.44.01_105 reference_value: -1.043 group: NobleGases tags: "Cl-Kr,scaling=1.05,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44.01 trichloromethane--krypton 1.10 curve: 4.44.01 curve_name: trichloromethane--krypton curve_x: 1.10 shortname: 4.44.01_1.10_trichloromethane--krypton geometry: NCIA_D442x10:4.44.01_110 reference_value: -0.899 group: NobleGases tags: "Cl-Kr,scaling=1.10,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44.01 trichloromethane--krypton 1.25 curve: 4.44.01 curve_name: trichloromethane--krypton curve_x: 1.25 shortname: 4.44.01_1.25_trichloromethane--krypton geometry: NCIA_D442x10:4.44.01_125 reference_value: -0.490 group: NobleGases tags: "Cl-Kr,scaling=1.25,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44.01 trichloromethane--krypton 1.50 curve: 4.44.01 curve_name: trichloromethane--krypton curve_x: 1.50 shortname: 4.44.01_1.50_trichloromethane--krypton geometry: NCIA_D442x10:4.44.01_150 reference_value: -0.163 group: NobleGases tags: "Cl-Kr,scaling=1.50,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44.01 trichloromethane--krypton 2.00 curve: 4.44.01 curve_name: trichloromethane--krypton curve_x: 2.00 shortname: 4.44.01_2.00_trichloromethane--krypton geometry: NCIA_D442x10:4.44.01_200 reference_value: -0.026 group: NobleGases tags: "Cl-Kr,scaling=2.00,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45.01 dichloromethane--xenon 0.80 curve: 4.45.01 curve_name: dichloromethane--xenon curve_x: 0.80 shortname: 4.45.01_0.80_dichloromethane--xenon geometry: NCIA_D442x10:4.45.01_080 reference_value: 1.546 group: NobleGases tags: "Cl-Xe,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45.01 dichloromethane--xenon 0.85 curve: 4.45.01 curve_name: dichloromethane--xenon curve_x: 0.85 shortname: 4.45.01_0.85_dichloromethane--xenon geometry: NCIA_D442x10:4.45.01_085 reference_value: -0.183 group: NobleGases tags: "Cl-Xe,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45.01 dichloromethane--xenon 0.90 curve: 4.45.01 curve_name: dichloromethane--xenon curve_x: 0.90 shortname: 4.45.01_0.90_dichloromethane--xenon geometry: NCIA_D442x10:4.45.01_090 reference_value: -1.022 group: NobleGases tags: "Cl-Xe,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45.01 dichloromethane--xenon 0.95 curve: 4.45.01 curve_name: dichloromethane--xenon curve_x: 0.95 shortname: 4.45.01_0.95_dichloromethane--xenon geometry: NCIA_D442x10:4.45.01_095 reference_value: -1.352 group: NobleGases tags: "Cl-Xe,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45.01 dichloromethane--xenon 1.00 curve: 4.45.01 curve_name: dichloromethane--xenon curve_x: 1.00 shortname: 4.45.01_1.00_dichloromethane--xenon geometry: NCIA_D442x10:4.45.01_100 reference_value: -1.403 group: NobleGases tags: "Cl-Xe,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45.01 dichloromethane--xenon 1.05 curve: 4.45.01 curve_name: dichloromethane--xenon curve_x: 1.05 shortname: 4.45.01_1.05_dichloromethane--xenon geometry: NCIA_D442x10:4.45.01_105 reference_value: -1.314 group: NobleGases tags: "Cl-Xe,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45.01 dichloromethane--xenon 1.10 curve: 4.45.01 curve_name: dichloromethane--xenon curve_x: 1.10 shortname: 4.45.01_1.10_dichloromethane--xenon geometry: NCIA_D442x10:4.45.01_110 reference_value: -1.165 group: NobleGases tags: "Cl-Xe,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45.01 dichloromethane--xenon 1.25 curve: 4.45.01 curve_name: dichloromethane--xenon curve_x: 1.25 shortname: 4.45.01_1.25_dichloromethane--xenon geometry: NCIA_D442x10:4.45.01_125 reference_value: -0.702 group: NobleGases tags: "Cl-Xe,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45.01 dichloromethane--xenon 1.50 curve: 4.45.01 curve_name: dichloromethane--xenon curve_x: 1.50 shortname: 4.45.01_1.50_dichloromethane--xenon geometry: NCIA_D442x10:4.45.01_150 reference_value: -0.271 group: NobleGases tags: "Cl-Xe,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45.01 dichloromethane--xenon 2.00 curve: 4.45.01 curve_name: dichloromethane--xenon curve_x: 2.00 shortname: 4.45.01_2.00_dichloromethane--xenon geometry: NCIA_D442x10:4.45.01_200 reference_value: -0.053 group: NobleGases tags: "Cl-Xe,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46.01 bromine--helium 0.80 curve: 4.46.01 curve_name: bromine--helium curve_x: 0.80 shortname: 4.46.01_0.80_bromine--helium geometry: NCIA_D442x10:4.46.01_080 reference_value: 0.225 group: NobleGases tags: "Br-He,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46.01 bromine--helium 0.85 curve: 4.46.01 curve_name: bromine--helium curve_x: 0.85 shortname: 4.46.01_0.85_bromine--helium geometry: NCIA_D442x10:4.46.01_085 reference_value: 0.041 group: NobleGases tags: "Br-He,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46.01 bromine--helium 0.90 curve: 4.46.01 curve_name: bromine--helium curve_x: 0.90 shortname: 4.46.01_0.90_bromine--helium geometry: NCIA_D442x10:4.46.01_090 reference_value: -0.036 group: NobleGases tags: "Br-He,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46.01 bromine--helium 0.95 curve: 4.46.01 curve_name: bromine--helium curve_x: 0.95 shortname: 4.46.01_0.95_bromine--helium geometry: NCIA_D442x10:4.46.01_095 reference_value: -0.062 group: NobleGases tags: "Br-He,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46.01 bromine--helium 1.00 curve: 4.46.01 curve_name: bromine--helium curve_x: 1.00 shortname: 4.46.01_1.00_bromine--helium geometry: NCIA_D442x10:4.46.01_100 reference_value: -0.066 group: NobleGases tags: "Br-He,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46.01 bromine--helium 1.05 curve: 4.46.01 curve_name: bromine--helium curve_x: 1.05 shortname: 4.46.01_1.05_bromine--helium geometry: NCIA_D442x10:4.46.01_105 reference_value: -0.060 group: NobleGases tags: "Br-He,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46.01 bromine--helium 1.10 curve: 4.46.01 curve_name: bromine--helium curve_x: 1.10 shortname: 4.46.01_1.10_bromine--helium geometry: NCIA_D442x10:4.46.01_110 reference_value: -0.051 group: NobleGases tags: "Br-He,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46.01 bromine--helium 1.25 curve: 4.46.01 curve_name: bromine--helium curve_x: 1.25 shortname: 4.46.01_1.25_bromine--helium geometry: NCIA_D442x10:4.46.01_125 reference_value: -0.027 group: NobleGases tags: "Br-He,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46.01 bromine--helium 1.50 curve: 4.46.01 curve_name: bromine--helium curve_x: 1.50 shortname: 4.46.01_1.50_bromine--helium geometry: NCIA_D442x10:4.46.01_150 reference_value: -0.009 group: NobleGases tags: "Br-He,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46.01 bromine--helium 2.00 curve: 4.46.01 curve_name: bromine--helium curve_x: 2.00 shortname: 4.46.01_2.00_bromine--helium geometry: NCIA_D442x10:4.46.01_200 reference_value: -0.001 group: NobleGases tags: "Br-He,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47.03 dibromomethane--neon 0.80 curve: 4.47.03 curve_name: dibromomethane--neon curve_x: 0.80 shortname: 4.47.03_0.80_dibromomethane--neon geometry: NCIA_D442x10:4.47.03_080 reference_value: 0.389 group: NobleGases tags: "Br-Ne,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47.03 dibromomethane--neon 0.85 curve: 4.47.03 curve_name: dibromomethane--neon curve_x: 0.85 shortname: 4.47.03_0.85_dibromomethane--neon geometry: NCIA_D442x10:4.47.03_085 reference_value: -0.056 group: NobleGases tags: "Br-Ne,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47.03 dibromomethane--neon 0.90 curve: 4.47.03 curve_name: dibromomethane--neon curve_x: 0.90 shortname: 4.47.03_0.90_dibromomethane--neon geometry: NCIA_D442x10:4.47.03_090 reference_value: -0.279 group: NobleGases tags: "Br-Ne,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47.03 dibromomethane--neon 0.95 curve: 4.47.03 curve_name: dibromomethane--neon curve_x: 0.95 shortname: 4.47.03_0.95_dibromomethane--neon geometry: NCIA_D442x10:4.47.03_095 reference_value: -0.373 group: NobleGases tags: "Br-Ne,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47.03 dibromomethane--neon 1.00 curve: 4.47.03 curve_name: dibromomethane--neon curve_x: 1.00 shortname: 4.47.03_1.00_dibromomethane--neon geometry: NCIA_D442x10:4.47.03_100 reference_value: -0.395 group: NobleGases tags: "Br-Ne,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47.03 dibromomethane--neon 1.05 curve: 4.47.03 curve_name: dibromomethane--neon curve_x: 1.05 shortname: 4.47.03_1.05_dibromomethane--neon geometry: NCIA_D442x10:4.47.03_105 reference_value: -0.377 group: NobleGases tags: "Br-Ne,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47.03 dibromomethane--neon 1.10 curve: 4.47.03 curve_name: dibromomethane--neon curve_x: 1.10 shortname: 4.47.03_1.10_dibromomethane--neon geometry: NCIA_D442x10:4.47.03_110 reference_value: -0.343 group: NobleGases tags: "Br-Ne,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47.03 dibromomethane--neon 1.25 curve: 4.47.03 curve_name: dibromomethane--neon curve_x: 1.25 shortname: 4.47.03_1.25_dibromomethane--neon geometry: NCIA_D442x10:4.47.03_125 reference_value: -0.223 group: NobleGases tags: "Br-Ne,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47.03 dibromomethane--neon 1.50 curve: 4.47.03 curve_name: dibromomethane--neon curve_x: 1.50 shortname: 4.47.03_1.50_dibromomethane--neon geometry: NCIA_D442x10:4.47.03_150 reference_value: -0.096 group: NobleGases tags: "Br-Ne,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47.03 dibromomethane--neon 2.00 curve: 4.47.03 curve_name: dibromomethane--neon curve_x: 2.00 shortname: 4.47.03_2.00_dibromomethane--neon geometry: NCIA_D442x10:4.47.03_200 reference_value: -0.020 group: NobleGases tags: "Br-Ne,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48.02 dibromomethane--argon 0.80 curve: 4.48.02 curve_name: dibromomethane--argon curve_x: 0.80 shortname: 4.48.02_0.80_dibromomethane--argon geometry: NCIA_D442x10:4.48.02_080 reference_value: 0.654 group: NobleGases tags: "Br-Ar,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48.02 dibromomethane--argon 0.85 curve: 4.48.02 curve_name: dibromomethane--argon curve_x: 0.85 shortname: 4.48.02_0.85_dibromomethane--argon geometry: NCIA_D442x10:4.48.02_085 reference_value: -0.349 group: NobleGases tags: "Br-Ar,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48.02 dibromomethane--argon 0.90 curve: 4.48.02 curve_name: dibromomethane--argon curve_x: 0.90 shortname: 4.48.02_0.90_dibromomethane--argon geometry: NCIA_D442x10:4.48.02_090 reference_value: -0.833 group: NobleGases tags: "Br-Ar,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48.02 dibromomethane--argon 0.95 curve: 4.48.02 curve_name: dibromomethane--argon curve_x: 0.95 shortname: 4.48.02_0.95_dibromomethane--argon geometry: NCIA_D442x10:4.48.02_095 reference_value: -1.015 group: NobleGases tags: "Br-Ar,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48.02 dibromomethane--argon 1.00 curve: 4.48.02 curve_name: dibromomethane--argon curve_x: 1.00 shortname: 4.48.02_1.00_dibromomethane--argon geometry: NCIA_D442x10:4.48.02_100 reference_value: -1.030 group: NobleGases tags: "Br-Ar,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48.02 dibromomethane--argon 1.05 curve: 4.48.02 curve_name: dibromomethane--argon curve_x: 1.05 shortname: 4.48.02_1.05_dibromomethane--argon geometry: NCIA_D442x10:4.48.02_105 reference_value: -0.960 group: NobleGases tags: "Br-Ar,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48.02 dibromomethane--argon 1.10 curve: 4.48.02 curve_name: dibromomethane--argon curve_x: 1.10 shortname: 4.48.02_1.10_dibromomethane--argon geometry: NCIA_D442x10:4.48.02_110 reference_value: -0.855 group: NobleGases tags: "Br-Ar,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48.02 dibromomethane--argon 1.25 curve: 4.48.02 curve_name: dibromomethane--argon curve_x: 1.25 shortname: 4.48.02_1.25_dibromomethane--argon geometry: NCIA_D442x10:4.48.02_125 reference_value: -0.530 group: NobleGases tags: "Br-Ar,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48.02 dibromomethane--argon 1.50 curve: 4.48.02 curve_name: dibromomethane--argon curve_x: 1.50 shortname: 4.48.02_1.50_dibromomethane--argon geometry: NCIA_D442x10:4.48.02_150 reference_value: -0.217 group: NobleGases tags: "Br-Ar,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48.02 dibromomethane--argon 2.00 curve: 4.48.02 curve_name: dibromomethane--argon curve_x: 2.00 shortname: 4.48.02_2.00_dibromomethane--argon geometry: NCIA_D442x10:4.48.02_200 reference_value: -0.045 group: NobleGases tags: "Br-Ar,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49.02 bromomethane--krypton 0.80 curve: 4.49.02 curve_name: bromomethane--krypton curve_x: 0.80 shortname: 4.49.02_0.80_bromomethane--krypton geometry: NCIA_D442x10:4.49.02_080 reference_value: 1.564 group: NobleGases tags: "Br-Kr,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49.02 bromomethane--krypton 0.85 curve: 4.49.02 curve_name: bromomethane--krypton curve_x: 0.85 shortname: 4.49.02_0.85_bromomethane--krypton geometry: NCIA_D442x10:4.49.02_085 reference_value: 0.049 group: NobleGases tags: "Br-Kr,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49.02 bromomethane--krypton 0.90 curve: 4.49.02 curve_name: bromomethane--krypton curve_x: 0.90 shortname: 4.49.02_0.90_bromomethane--krypton geometry: NCIA_D442x10:4.49.02_090 reference_value: -0.558 group: NobleGases tags: "Br-Kr,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49.02 bromomethane--krypton 0.95 curve: 4.49.02 curve_name: bromomethane--krypton curve_x: 0.95 shortname: 4.49.02_0.95_bromomethane--krypton geometry: NCIA_D442x10:4.49.02_095 reference_value: -0.727 group: NobleGases tags: "Br-Kr,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49.02 bromomethane--krypton 1.00 curve: 4.49.02 curve_name: bromomethane--krypton curve_x: 1.00 shortname: 4.49.02_1.00_bromomethane--krypton geometry: NCIA_D442x10:4.49.02_100 reference_value: -0.705 group: NobleGases tags: "Br-Kr,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49.02 bromomethane--krypton 1.05 curve: 4.49.02 curve_name: bromomethane--krypton curve_x: 1.05 shortname: 4.49.02_1.05_bromomethane--krypton geometry: NCIA_D442x10:4.49.02_105 reference_value: -0.611 group: NobleGases tags: "Br-Kr,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49.02 bromomethane--krypton 1.10 curve: 4.49.02 curve_name: bromomethane--krypton curve_x: 1.10 shortname: 4.49.02_1.10_bromomethane--krypton geometry: NCIA_D442x10:4.49.02_110 reference_value: -0.501 group: NobleGases tags: "Br-Kr,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49.02 bromomethane--krypton 1.25 curve: 4.49.02 curve_name: bromomethane--krypton curve_x: 1.25 shortname: 4.49.02_1.25_bromomethane--krypton geometry: NCIA_D442x10:4.49.02_125 reference_value: -0.249 group: NobleGases tags: "Br-Kr,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49.02 bromomethane--krypton 1.50 curve: 4.49.02 curve_name: bromomethane--krypton curve_x: 1.50 shortname: 4.49.02_1.50_bromomethane--krypton geometry: NCIA_D442x10:4.49.02_150 reference_value: -0.081 group: NobleGases tags: "Br-Kr,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49.02 bromomethane--krypton 2.00 curve: 4.49.02 curve_name: bromomethane--krypton curve_x: 2.00 shortname: 4.49.02_2.00_bromomethane--krypton geometry: NCIA_D442x10:4.49.02_200 reference_value: -0.014 group: NobleGases tags: "Br-Kr,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50.01 bromine--xenon 0.80 curve: 4.50.01 curve_name: bromine--xenon curve_x: 0.80 shortname: 4.50.01_0.80_bromine--xenon geometry: NCIA_D442x10:4.50.01_080 reference_value: 3.515 group: NobleGases tags: "Br-Xe,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50.01 bromine--xenon 0.85 curve: 4.50.01 curve_name: bromine--xenon curve_x: 0.85 shortname: 4.50.01_0.85_bromine--xenon geometry: NCIA_D442x10:4.50.01_085 reference_value: 0.649 group: NobleGases tags: "Br-Xe,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50.01 bromine--xenon 0.90 curve: 4.50.01 curve_name: bromine--xenon curve_x: 0.90 shortname: 4.50.01_0.90_bromine--xenon geometry: NCIA_D442x10:4.50.01_090 reference_value: -0.601 group: NobleGases tags: "Br-Xe,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50.01 bromine--xenon 0.95 curve: 4.50.01 curve_name: bromine--xenon curve_x: 0.95 shortname: 4.50.01_0.95_bromine--xenon geometry: NCIA_D442x10:4.50.01_095 reference_value: -1.033 group: NobleGases tags: "Br-Xe,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50.01 bromine--xenon 1.00 curve: 4.50.01 curve_name: bromine--xenon curve_x: 1.00 shortname: 4.50.01_1.00_bromine--xenon geometry: NCIA_D442x10:4.50.01_100 reference_value: -1.082 group: NobleGases tags: "Br-Xe,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50.01 bromine--xenon 1.05 curve: 4.50.01 curve_name: bromine--xenon curve_x: 1.05 shortname: 4.50.01_1.05_bromine--xenon geometry: NCIA_D442x10:4.50.01_105 reference_value: -0.972 group: NobleGases tags: "Br-Xe,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50.01 bromine--xenon 1.10 curve: 4.50.01 curve_name: bromine--xenon curve_x: 1.10 shortname: 4.50.01_1.10_bromine--xenon geometry: NCIA_D442x10:4.50.01_110 reference_value: -0.814 group: NobleGases tags: "Br-Xe,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50.01 bromine--xenon 1.25 curve: 4.50.01 curve_name: bromine--xenon curve_x: 1.25 shortname: 4.50.01_1.25_bromine--xenon geometry: NCIA_D442x10:4.50.01_125 reference_value: -0.411 group: NobleGases tags: "Br-Xe,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50.01 bromine--xenon 1.50 curve: 4.50.01 curve_name: bromine--xenon curve_x: 1.50 shortname: 4.50.01_1.50_bromine--xenon geometry: NCIA_D442x10:4.50.01_150 reference_value: -0.128 group: NobleGases tags: "Br-Xe,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50.01 bromine--xenon 2.00 curve: 4.50.01 curve_name: bromine--xenon curve_x: 2.00 shortname: 4.50.01_2.00_bromine--xenon geometry: NCIA_D442x10:4.50.01_200 reference_value: -0.020 group: NobleGases tags: "Br-Xe,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51.03 tetraiodomethane--helium 0.80 curve: 4.51.03 curve_name: tetraiodomethane--helium curve_x: 0.80 shortname: 4.51.03_0.80_tetraiodomethane--helium geometry: NCIA_D442x10:4.51.03_080 reference_value: 0.258 group: NobleGases tags: "I-He,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51.03 tetraiodomethane--helium 0.85 curve: 4.51.03 curve_name: tetraiodomethane--helium curve_x: 0.85 shortname: 4.51.03_0.85_tetraiodomethane--helium geometry: NCIA_D442x10:4.51.03_085 reference_value: 0.026 group: NobleGases tags: "I-He,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51.03 tetraiodomethane--helium 0.90 curve: 4.51.03 curve_name: tetraiodomethane--helium curve_x: 0.90 shortname: 4.51.03_0.90_tetraiodomethane--helium geometry: NCIA_D442x10:4.51.03_090 reference_value: -0.086 group: NobleGases tags: "I-He,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51.03 tetraiodomethane--helium 0.95 curve: 4.51.03 curve_name: tetraiodomethane--helium curve_x: 0.95 shortname: 4.51.03_0.95_tetraiodomethane--helium geometry: NCIA_D442x10:4.51.03_095 reference_value: -0.131 group: NobleGases tags: "I-He,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51.03 tetraiodomethane--helium 1.00 curve: 4.51.03 curve_name: tetraiodomethane--helium curve_x: 1.00 shortname: 4.51.03_1.00_tetraiodomethane--helium geometry: NCIA_D442x10:4.51.03_100 reference_value: -0.139 group: NobleGases tags: "I-He,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51.03 tetraiodomethane--helium 1.05 curve: 4.51.03 curve_name: tetraiodomethane--helium curve_x: 1.05 shortname: 4.51.03_1.05_tetraiodomethane--helium geometry: NCIA_D442x10:4.51.03_105 reference_value: -0.130 group: NobleGases tags: "I-He,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51.03 tetraiodomethane--helium 1.10 curve: 4.51.03 curve_name: tetraiodomethane--helium curve_x: 1.10 shortname: 4.51.03_1.10_tetraiodomethane--helium geometry: NCIA_D442x10:4.51.03_110 reference_value: -0.113 group: NobleGases tags: "I-He,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51.03 tetraiodomethane--helium 1.25 curve: 4.51.03 curve_name: tetraiodomethane--helium curve_x: 1.25 shortname: 4.51.03_1.25_tetraiodomethane--helium geometry: NCIA_D442x10:4.51.03_125 reference_value: -0.064 group: NobleGases tags: "I-He,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51.03 tetraiodomethane--helium 1.50 curve: 4.51.03 curve_name: tetraiodomethane--helium curve_x: 1.50 shortname: 4.51.03_1.50_tetraiodomethane--helium geometry: NCIA_D442x10:4.51.03_150 reference_value: -0.023 group: NobleGases tags: "I-He,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51.03 tetraiodomethane--helium 2.00 curve: 4.51.03 curve_name: tetraiodomethane--helium curve_x: 2.00 shortname: 4.51.03_2.00_tetraiodomethane--helium geometry: NCIA_D442x10:4.51.03_200 reference_value: -0.004 group: NobleGases tags: "I-He,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52.03 diiodomethane--neon 0.80 curve: 4.52.03 curve_name: diiodomethane--neon curve_x: 0.80 shortname: 4.52.03_0.80_diiodomethane--neon geometry: NCIA_D442x10:4.52.03_080 reference_value: 0.353 group: NobleGases tags: "I-Ne,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52.03 diiodomethane--neon 0.85 curve: 4.52.03 curve_name: diiodomethane--neon curve_x: 0.85 shortname: 4.52.03_0.85_diiodomethane--neon geometry: NCIA_D442x10:4.52.03_085 reference_value: -0.069 group: NobleGases tags: "I-Ne,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52.03 diiodomethane--neon 0.90 curve: 4.52.03 curve_name: diiodomethane--neon curve_x: 0.90 shortname: 4.52.03_0.90_diiodomethane--neon geometry: NCIA_D442x10:4.52.03_090 reference_value: -0.287 group: NobleGases tags: "I-Ne,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52.03 diiodomethane--neon 0.95 curve: 4.52.03 curve_name: diiodomethane--neon curve_x: 0.95 shortname: 4.52.03_0.95_diiodomethane--neon geometry: NCIA_D442x10:4.52.03_095 reference_value: -0.383 group: NobleGases tags: "I-Ne,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52.03 diiodomethane--neon 1.00 curve: 4.52.03 curve_name: diiodomethane--neon curve_x: 1.00 shortname: 4.52.03_1.00_diiodomethane--neon geometry: NCIA_D442x10:4.52.03_100 reference_value: -0.408 group: NobleGases tags: "I-Ne,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52.03 diiodomethane--neon 1.05 curve: 4.52.03 curve_name: diiodomethane--neon curve_x: 1.05 shortname: 4.52.03_1.05_diiodomethane--neon geometry: NCIA_D442x10:4.52.03_105 reference_value: -0.395 group: NobleGases tags: "I-Ne,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52.03 diiodomethane--neon 1.10 curve: 4.52.03 curve_name: diiodomethane--neon curve_x: 1.10 shortname: 4.52.03_1.10_diiodomethane--neon geometry: NCIA_D442x10:4.52.03_110 reference_value: -0.363 group: NobleGases tags: "I-Ne,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52.03 diiodomethane--neon 1.25 curve: 4.52.03 curve_name: diiodomethane--neon curve_x: 1.25 shortname: 4.52.03_1.25_diiodomethane--neon geometry: NCIA_D442x10:4.52.03_125 reference_value: -0.244 group: NobleGases tags: "I-Ne,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52.03 diiodomethane--neon 1.50 curve: 4.52.03 curve_name: diiodomethane--neon curve_x: 1.50 shortname: 4.52.03_1.50_diiodomethane--neon geometry: NCIA_D442x10:4.52.03_150 reference_value: -0.109 group: NobleGases tags: "I-Ne,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52.03 diiodomethane--neon 2.00 curve: 4.52.03 curve_name: diiodomethane--neon curve_x: 2.00 shortname: 4.52.03_2.00_diiodomethane--neon geometry: NCIA_D442x10:4.52.03_200 reference_value: -0.024 group: NobleGases tags: "I-Ne,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53.01 diiodomethane--argon 0.80 curve: 4.53.01 curve_name: diiodomethane--argon curve_x: 0.80 shortname: 4.53.01_0.80_diiodomethane--argon geometry: NCIA_D442x10:4.53.01_080 reference_value: 0.682 group: NobleGases tags: "I-Ar,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53.01 diiodomethane--argon 0.85 curve: 4.53.01 curve_name: diiodomethane--argon curve_x: 0.85 shortname: 4.53.01_0.85_diiodomethane--argon geometry: NCIA_D442x10:4.53.01_085 reference_value: -0.362 group: NobleGases tags: "I-Ar,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53.01 diiodomethane--argon 0.90 curve: 4.53.01 curve_name: diiodomethane--argon curve_x: 0.90 shortname: 4.53.01_0.90_diiodomethane--argon geometry: NCIA_D442x10:4.53.01_090 reference_value: -0.886 group: NobleGases tags: "I-Ar,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53.01 diiodomethane--argon 0.95 curve: 4.53.01 curve_name: diiodomethane--argon curve_x: 0.95 shortname: 4.53.01_0.95_diiodomethane--argon geometry: NCIA_D442x10:4.53.01_095 reference_value: -1.098 group: NobleGases tags: "I-Ar,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53.01 diiodomethane--argon 1.00 curve: 4.53.01 curve_name: diiodomethane--argon curve_x: 1.00 shortname: 4.53.01_1.00_diiodomethane--argon geometry: NCIA_D442x10:4.53.01_100 reference_value: -1.132 group: NobleGases tags: "I-Ar,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53.01 diiodomethane--argon 1.05 curve: 4.53.01 curve_name: diiodomethane--argon curve_x: 1.05 shortname: 4.53.01_1.05_diiodomethane--argon geometry: NCIA_D442x10:4.53.01_105 reference_value: -1.071 group: NobleGases tags: "I-Ar,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53.01 diiodomethane--argon 1.10 curve: 4.53.01 curve_name: diiodomethane--argon curve_x: 1.10 shortname: 4.53.01_1.10_diiodomethane--argon geometry: NCIA_D442x10:4.53.01_110 reference_value: -0.967 group: NobleGases tags: "I-Ar,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53.01 diiodomethane--argon 1.25 curve: 4.53.01 curve_name: diiodomethane--argon curve_x: 1.25 shortname: 4.53.01_1.25_diiodomethane--argon geometry: NCIA_D442x10:4.53.01_125 reference_value: -0.623 group: NobleGases tags: "I-Ar,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53.01 diiodomethane--argon 1.50 curve: 4.53.01 curve_name: diiodomethane--argon curve_x: 1.50 shortname: 4.53.01_1.50_diiodomethane--argon geometry: NCIA_D442x10:4.53.01_150 reference_value: -0.266 group: NobleGases tags: "I-Ar,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53.01 diiodomethane--argon 2.00 curve: 4.53.01 curve_name: diiodomethane--argon curve_x: 2.00 shortname: 4.53.01_2.00_diiodomethane--argon geometry: NCIA_D442x10:4.53.01_200 reference_value: -0.058 group: NobleGases tags: "I-Ar,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54.01 triiodomethane--krypton 0.80 curve: 4.54.01 curve_name: triiodomethane--krypton curve_x: 0.80 shortname: 4.54.01_0.80_triiodomethane--krypton geometry: NCIA_D442x10:4.54.01_080 reference_value: 2.991 group: NobleGases tags: "I-Kr,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54.01 triiodomethane--krypton 0.85 curve: 4.54.01 curve_name: triiodomethane--krypton curve_x: 0.85 shortname: 4.54.01_0.85_triiodomethane--krypton geometry: NCIA_D442x10:4.54.01_085 reference_value: 0.375 group: NobleGases tags: "I-Kr,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54.01 triiodomethane--krypton 0.90 curve: 4.54.01 curve_name: triiodomethane--krypton curve_x: 0.90 shortname: 4.54.01_0.90_triiodomethane--krypton geometry: NCIA_D442x10:4.54.01_090 reference_value: -0.890 group: NobleGases tags: "I-Kr,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54.01 triiodomethane--krypton 0.95 curve: 4.54.01 curve_name: triiodomethane--krypton curve_x: 0.95 shortname: 4.54.01_0.95_triiodomethane--krypton geometry: NCIA_D442x10:4.54.01_095 reference_value: -1.396 group: NobleGases tags: "I-Kr,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54.01 triiodomethane--krypton 1.00 curve: 4.54.01 curve_name: triiodomethane--krypton curve_x: 1.00 shortname: 4.54.01_1.00_triiodomethane--krypton geometry: NCIA_D442x10:4.54.01_100 reference_value: -1.498 group: NobleGases tags: "I-Kr,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54.01 triiodomethane--krypton 1.05 curve: 4.54.01 curve_name: triiodomethane--krypton curve_x: 1.05 shortname: 4.54.01_1.05_triiodomethane--krypton geometry: NCIA_D442x10:4.54.01_105 reference_value: -1.401 group: NobleGases tags: "I-Kr,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54.01 triiodomethane--krypton 1.10 curve: 4.54.01 curve_name: triiodomethane--krypton curve_x: 1.10 shortname: 4.54.01_1.10_triiodomethane--krypton geometry: NCIA_D442x10:4.54.01_110 reference_value: -1.225 group: NobleGases tags: "I-Kr,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54.01 triiodomethane--krypton 1.25 curve: 4.54.01 curve_name: triiodomethane--krypton curve_x: 1.25 shortname: 4.54.01_1.25_triiodomethane--krypton geometry: NCIA_D442x10:4.54.01_125 reference_value: -0.685 group: NobleGases tags: "I-Kr,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54.01 triiodomethane--krypton 1.50 curve: 4.54.01 curve_name: triiodomethane--krypton curve_x: 1.50 shortname: 4.54.01_1.50_triiodomethane--krypton geometry: NCIA_D442x10:4.54.01_150 reference_value: -0.231 group: NobleGases tags: "I-Kr,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54.01 triiodomethane--krypton 2.00 curve: 4.54.01 curve_name: triiodomethane--krypton curve_x: 2.00 shortname: 4.54.01_2.00_triiodomethane--krypton geometry: NCIA_D442x10:4.54.01_200 reference_value: -0.037 group: NobleGases tags: "I-Kr,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.55.03 diiodomethane--xenon 0.80 curve: 4.55.03 curve_name: diiodomethane--xenon curve_x: 0.80 shortname: 4.55.03_0.80_diiodomethane--xenon geometry: NCIA_D442x10:4.55.03_080 reference_value: 1.143 group: NobleGases tags: "I-Xe,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.55.03 diiodomethane--xenon 0.85 curve: 4.55.03 curve_name: diiodomethane--xenon curve_x: 0.85 shortname: 4.55.03_0.85_diiodomethane--xenon geometry: NCIA_D442x10:4.55.03_085 reference_value: -0.550 group: NobleGases tags: "I-Xe,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.55.03 diiodomethane--xenon 0.90 curve: 4.55.03 curve_name: diiodomethane--xenon curve_x: 0.90 shortname: 4.55.03_0.90_diiodomethane--xenon geometry: NCIA_D442x10:4.55.03_090 reference_value: -1.399 group: NobleGases tags: "I-Xe,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.55.03 diiodomethane--xenon 0.95 curve: 4.55.03 curve_name: diiodomethane--xenon curve_x: 0.95 shortname: 4.55.03_0.95_diiodomethane--xenon geometry: NCIA_D442x10:4.55.03_095 reference_value: -1.741 group: NobleGases tags: "I-Xe,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.55.03 diiodomethane--xenon 1.00 curve: 4.55.03 curve_name: diiodomethane--xenon curve_x: 1.00 shortname: 4.55.03_1.00_diiodomethane--xenon geometry: NCIA_D442x10:4.55.03_100 reference_value: -1.794 group: NobleGases tags: "I-Xe,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.55.03 diiodomethane--xenon 1.05 curve: 4.55.03 curve_name: diiodomethane--xenon curve_x: 1.05 shortname: 4.55.03_1.05_diiodomethane--xenon geometry: NCIA_D442x10:4.55.03_105 reference_value: -1.695 group: NobleGases tags: "I-Xe,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.55.03 diiodomethane--xenon 1.10 curve: 4.55.03 curve_name: diiodomethane--xenon curve_x: 1.10 shortname: 4.55.03_1.10_diiodomethane--xenon geometry: NCIA_D442x10:4.55.03_110 reference_value: -1.524 group: NobleGases tags: "I-Xe,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.55.03 diiodomethane--xenon 1.25 curve: 4.55.03 curve_name: diiodomethane--xenon curve_x: 1.25 shortname: 4.55.03_1.25_diiodomethane--xenon geometry: NCIA_D442x10:4.55.03_125 reference_value: -0.965 group: NobleGases tags: "I-Xe,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.55.03 diiodomethane--xenon 1.50 curve: 4.55.03 curve_name: diiodomethane--xenon curve_x: 1.50 shortname: 4.55.03_1.50_diiodomethane--xenon geometry: NCIA_D442x10:4.55.03_150 reference_value: -0.400 group: NobleGases tags: "I-Xe,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.55.03 diiodomethane--xenon 2.00 curve: 4.55.03 curve_name: diiodomethane--xenon curve_x: 2.00 shortname: 4.55.03_2.00_diiodomethane--xenon geometry: NCIA_D442x10:4.55.03_200 reference_value: -0.084 group: NobleGases tags: "I-Xe,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.56.01 helium--helium 0.80 curve: 4.56.01 curve_name: helium--helium curve_x: 0.80 shortname: 4.56.01_0.80_helium--helium geometry: NCIA_D442x10:4.56.01_080 reference_value: 0.124 group: NobleGases tags: "He-He,scaling=0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.56.01 helium--helium 0.85 curve: 4.56.01 curve_name: helium--helium curve_x: 0.85 shortname: 4.56.01_0.85_helium--helium geometry: NCIA_D442x10:4.56.01_085 reference_value: 0.035 group: NobleGases tags: "He-He,scaling=0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.56.01 helium--helium 0.90 curve: 4.56.01 curve_name: helium--helium curve_x: 0.90 shortname: 4.56.01_0.90_helium--helium geometry: NCIA_D442x10:4.56.01_090 reference_value: -0.003 group: NobleGases tags: "He-He,scaling=0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.56.01 helium--helium 0.95 curve: 4.56.01 curve_name: helium--helium curve_x: 0.95 shortname: 4.56.01_0.95_helium--helium geometry: NCIA_D442x10:4.56.01_095 reference_value: -0.017 group: NobleGases tags: "He-He,scaling=0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.56.01 helium--helium 1.00 curve: 4.56.01 curve_name: helium--helium curve_x: 1.00 shortname: 4.56.01_1.00_helium--helium geometry: NCIA_D442x10:4.56.01_100 reference_value: -0.020 group: NobleGases tags: "He-He,scaling=1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.56.01 helium--helium 1.05 curve: 4.56.01 curve_name: helium--helium curve_x: 1.05 shortname: 4.56.01_1.05_helium--helium geometry: NCIA_D442x10:4.56.01_105 reference_value: -0.019 group: NobleGases tags: "He-He,scaling=1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.56.01 helium--helium 1.10 curve: 4.56.01 curve_name: helium--helium curve_x: 1.10 shortname: 4.56.01_1.10_helium--helium geometry: NCIA_D442x10:4.56.01_110 reference_value: -0.016 group: NobleGases tags: "He-He,scaling=1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.56.01 helium--helium 1.25 curve: 4.56.01 curve_name: helium--helium curve_x: 1.25 shortname: 4.56.01_1.25_helium--helium geometry: NCIA_D442x10:4.56.01_125 reference_value: -0.009 group: NobleGases tags: "He-He,scaling=1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.56.01 helium--helium 1.50 curve: 4.56.01 curve_name: helium--helium curve_x: 1.50 shortname: 4.56.01_1.50_helium--helium geometry: NCIA_D442x10:4.56.01_150 reference_value: -0.003 group: NobleGases tags: "He-He,scaling=1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.56.01 helium--helium 2.00 curve: 4.56.01 curve_name: helium--helium curve_x: 2.00 shortname: 4.56.01_2.00_helium--helium geometry: NCIA_D442x10:4.56.01_200 reference_value: -0.000 group: NobleGases tags: "He-He,scaling=2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.57.01 helium--neon 0.80 curve: 4.57.01 curve_name: helium--neon curve_x: 0.80 shortname: 4.57.01_0.80_helium--neon geometry: NCIA_D442x10:4.57.01_080 reference_value: 0.248 group: NobleGases tags: "He-Ne,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.57.01 helium--neon 0.85 curve: 4.57.01 curve_name: helium--neon curve_x: 0.85 shortname: 4.57.01_0.85_helium--neon geometry: NCIA_D442x10:4.57.01_085 reference_value: 0.071 group: NobleGases tags: "He-Ne,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.57.01 helium--neon 0.90 curve: 4.57.01 curve_name: helium--neon curve_x: 0.90 shortname: 4.57.01_0.90_helium--neon geometry: NCIA_D442x10:4.57.01_090 reference_value: -0.005 group: NobleGases tags: "He-Ne,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.57.01 helium--neon 0.95 curve: 4.57.01 curve_name: helium--neon curve_x: 0.95 shortname: 4.57.01_0.95_helium--neon geometry: NCIA_D442x10:4.57.01_095 reference_value: -0.032 group: NobleGases tags: "He-Ne,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.57.01 helium--neon 1.00 curve: 4.57.01 curve_name: helium--neon curve_x: 1.00 shortname: 4.57.01_1.00_helium--neon geometry: NCIA_D442x10:4.57.01_100 reference_value: -0.038 group: NobleGases tags: "He-Ne,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.57.01 helium--neon 1.05 curve: 4.57.01 curve_name: helium--neon curve_x: 1.05 shortname: 4.57.01_1.05_helium--neon geometry: NCIA_D442x10:4.57.01_105 reference_value: -0.036 group: NobleGases tags: "He-Ne,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.57.01 helium--neon 1.10 curve: 4.57.01 curve_name: helium--neon curve_x: 1.10 shortname: 4.57.01_1.10_helium--neon geometry: NCIA_D442x10:4.57.01_110 reference_value: -0.031 group: NobleGases tags: "He-Ne,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.57.01 helium--neon 1.25 curve: 4.57.01 curve_name: helium--neon curve_x: 1.25 shortname: 4.57.01_1.25_helium--neon geometry: NCIA_D442x10:4.57.01_125 reference_value: -0.016 group: NobleGases tags: "He-Ne,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.57.01 helium--neon 1.50 curve: 4.57.01 curve_name: helium--neon curve_x: 1.50 shortname: 4.57.01_1.50_helium--neon geometry: NCIA_D442x10:4.57.01_150 reference_value: -0.005 group: NobleGases tags: "He-Ne,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.57.01 helium--neon 2.00 curve: 4.57.01 curve_name: helium--neon curve_x: 2.00 shortname: 4.57.01_2.00_helium--neon geometry: NCIA_D442x10:4.57.01_200 reference_value: -0.001 group: NobleGases tags: "He-Ne,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.58.01 helium--argon 0.80 curve: 4.58.01 curve_name: helium--argon curve_x: 0.80 shortname: 4.58.01_0.80_helium--argon geometry: NCIA_D442x10:4.58.01_080 reference_value: 0.392 group: NobleGases tags: "He-Ar,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.58.01 helium--argon 0.85 curve: 4.58.01 curve_name: helium--argon curve_x: 0.85 shortname: 4.58.01_0.85_helium--argon geometry: NCIA_D442x10:4.58.01_085 reference_value: 0.115 group: NobleGases tags: "He-Ar,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.58.01 helium--argon 0.90 curve: 4.58.01 curve_name: helium--argon curve_x: 0.90 shortname: 4.58.01_0.90_helium--argon geometry: NCIA_D442x10:4.58.01_090 reference_value: -0.003 group: NobleGases tags: "He-Ar,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.58.01 helium--argon 0.95 curve: 4.58.01 curve_name: helium--argon curve_x: 0.95 shortname: 4.58.01_0.95_helium--argon geometry: NCIA_D442x10:4.58.01_095 reference_value: -0.047 group: NobleGases tags: "He-Ar,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.58.01 helium--argon 1.00 curve: 4.58.01 curve_name: helium--argon curve_x: 1.00 shortname: 4.58.01_1.00_helium--argon geometry: NCIA_D442x10:4.58.01_100 reference_value: -0.057 group: NobleGases tags: "He-Ar,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.58.01 helium--argon 1.05 curve: 4.58.01 curve_name: helium--argon curve_x: 1.05 shortname: 4.58.01_1.05_helium--argon geometry: NCIA_D442x10:4.58.01_105 reference_value: -0.054 group: NobleGases tags: "He-Ar,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.58.01 helium--argon 1.10 curve: 4.58.01 curve_name: helium--argon curve_x: 1.10 shortname: 4.58.01_1.10_helium--argon geometry: NCIA_D442x10:4.58.01_110 reference_value: -0.046 group: NobleGases tags: "He-Ar,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.58.01 helium--argon 1.25 curve: 4.58.01 curve_name: helium--argon curve_x: 1.25 shortname: 4.58.01_1.25_helium--argon geometry: NCIA_D442x10:4.58.01_125 reference_value: -0.024 group: NobleGases tags: "He-Ar,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.58.01 helium--argon 1.50 curve: 4.58.01 curve_name: helium--argon curve_x: 1.50 shortname: 4.58.01_1.50_helium--argon geometry: NCIA_D442x10:4.58.01_150 reference_value: -0.008 group: NobleGases tags: "He-Ar,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.58.01 helium--argon 2.00 curve: 4.58.01 curve_name: helium--argon curve_x: 2.00 shortname: 4.58.01_2.00_helium--argon geometry: NCIA_D442x10:4.58.01_200 reference_value: -0.001 group: NobleGases tags: "He-Ar,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.59.01 helium--krypton 0.80 curve: 4.59.01 curve_name: helium--krypton curve_x: 0.80 shortname: 4.59.01_0.80_helium--krypton geometry: NCIA_D442x10:4.59.01_080 reference_value: 0.375 group: NobleGases tags: "He-Kr,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.59.01 helium--krypton 0.85 curve: 4.59.01 curve_name: helium--krypton curve_x: 0.85 shortname: 4.59.01_0.85_helium--krypton geometry: NCIA_D442x10:4.59.01_085 reference_value: 0.104 group: NobleGases tags: "He-Kr,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.59.01 helium--krypton 0.90 curve: 4.59.01 curve_name: helium--krypton curve_x: 0.90 shortname: 4.59.01_0.90_helium--krypton geometry: NCIA_D442x10:4.59.01_090 reference_value: -0.010 group: NobleGases tags: "He-Kr,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.59.01 helium--krypton 0.95 curve: 4.59.01 curve_name: helium--krypton curve_x: 0.95 shortname: 4.59.01_0.95_helium--krypton geometry: NCIA_D442x10:4.59.01_095 reference_value: -0.051 group: NobleGases tags: "He-Kr,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.59.01 helium--krypton 1.00 curve: 4.59.01 curve_name: helium--krypton curve_x: 1.00 shortname: 4.59.01_1.00_helium--krypton geometry: NCIA_D442x10:4.59.01_100 reference_value: -0.059 group: NobleGases tags: "He-Kr,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.59.01 helium--krypton 1.05 curve: 4.59.01 curve_name: helium--krypton curve_x: 1.05 shortname: 4.59.01_1.05_helium--krypton geometry: NCIA_D442x10:4.59.01_105 reference_value: -0.055 group: NobleGases tags: "He-Kr,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.59.01 helium--krypton 1.10 curve: 4.59.01 curve_name: helium--krypton curve_x: 1.10 shortname: 4.59.01_1.10_helium--krypton geometry: NCIA_D442x10:4.59.01_110 reference_value: -0.047 group: NobleGases tags: "He-Kr,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.59.01 helium--krypton 1.25 curve: 4.59.01 curve_name: helium--krypton curve_x: 1.25 shortname: 4.59.01_1.25_helium--krypton geometry: NCIA_D442x10:4.59.01_125 reference_value: -0.024 group: NobleGases tags: "He-Kr,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.59.01 helium--krypton 1.50 curve: 4.59.01 curve_name: helium--krypton curve_x: 1.50 shortname: 4.59.01_1.50_helium--krypton geometry: NCIA_D442x10:4.59.01_150 reference_value: -0.008 group: NobleGases tags: "He-Kr,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.59.01 helium--krypton 2.00 curve: 4.59.01 curve_name: helium--krypton curve_x: 2.00 shortname: 4.59.01_2.00_helium--krypton geometry: NCIA_D442x10:4.59.01_200 reference_value: -0.001 group: NobleGases tags: "He-Kr,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.60.01 helium--xenon 0.80 curve: 4.60.01 curve_name: helium--xenon curve_x: 0.80 shortname: 4.60.01_0.80_helium--xenon geometry: NCIA_D442x10:4.60.01_080 reference_value: 0.382 group: NobleGases tags: "He-Xe,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.60.01 helium--xenon 0.85 curve: 4.60.01 curve_name: helium--xenon curve_x: 0.85 shortname: 4.60.01_0.85_helium--xenon geometry: NCIA_D442x10:4.60.01_085 reference_value: 0.108 group: NobleGases tags: "He-Xe,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.60.01 helium--xenon 0.90 curve: 4.60.01 curve_name: helium--xenon curve_x: 0.90 shortname: 4.60.01_0.90_helium--xenon geometry: NCIA_D442x10:4.60.01_090 reference_value: -0.008 group: NobleGases tags: "He-Xe,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.60.01 helium--xenon 0.95 curve: 4.60.01 curve_name: helium--xenon curve_x: 0.95 shortname: 4.60.01_0.95_helium--xenon geometry: NCIA_D442x10:4.60.01_095 reference_value: -0.049 group: NobleGases tags: "He-Xe,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.60.01 helium--xenon 1.00 curve: 4.60.01 curve_name: helium--xenon curve_x: 1.00 shortname: 4.60.01_1.00_helium--xenon geometry: NCIA_D442x10:4.60.01_100 reference_value: -0.058 group: NobleGases tags: "He-Xe,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.60.01 helium--xenon 1.05 curve: 4.60.01 curve_name: helium--xenon curve_x: 1.05 shortname: 4.60.01_1.05_helium--xenon geometry: NCIA_D442x10:4.60.01_105 reference_value: -0.054 group: NobleGases tags: "He-Xe,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.60.01 helium--xenon 1.10 curve: 4.60.01 curve_name: helium--xenon curve_x: 1.10 shortname: 4.60.01_1.10_helium--xenon geometry: NCIA_D442x10:4.60.01_110 reference_value: -0.046 group: NobleGases tags: "He-Xe,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.60.01 helium--xenon 1.25 curve: 4.60.01 curve_name: helium--xenon curve_x: 1.25 shortname: 4.60.01_1.25_helium--xenon geometry: NCIA_D442x10:4.60.01_125 reference_value: -0.023 group: NobleGases tags: "He-Xe,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.60.01 helium--xenon 1.50 curve: 4.60.01 curve_name: helium--xenon curve_x: 1.50 shortname: 4.60.01_1.50_helium--xenon geometry: NCIA_D442x10:4.60.01_150 reference_value: -0.007 group: NobleGases tags: "He-Xe,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.60.01 helium--xenon 2.00 curve: 4.60.01 curve_name: helium--xenon curve_x: 2.00 shortname: 4.60.01_2.00_helium--xenon geometry: NCIA_D442x10:4.60.01_200 reference_value: -0.001 group: NobleGases tags: "He-Xe,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.61.01 neon--neon 0.80 curve: 4.61.01 curve_name: neon--neon curve_x: 0.80 shortname: 4.61.01_0.80_neon--neon geometry: NCIA_D442x10:4.61.01_080 reference_value: 0.584 group: NobleGases tags: "Ne-Ne,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.61.01 neon--neon 0.85 curve: 4.61.01 curve_name: neon--neon curve_x: 0.85 shortname: 4.61.01_0.85_neon--neon geometry: NCIA_D442x10:4.61.01_085 reference_value: 0.178 group: NobleGases tags: "Ne-Ne,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.61.01 neon--neon 0.90 curve: 4.61.01 curve_name: neon--neon curve_x: 0.90 shortname: 4.61.01_0.90_neon--neon geometry: NCIA_D442x10:4.61.01_090 reference_value: 0.007 group: NobleGases tags: "Ne-Ne,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.61.01 neon--neon 0.95 curve: 4.61.01 curve_name: neon--neon curve_x: 0.95 shortname: 4.61.01_0.95_neon--neon geometry: NCIA_D442x10:4.61.01_095 reference_value: -0.056 group: NobleGases tags: "Ne-Ne,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.61.01 neon--neon 1.00 curve: 4.61.01 curve_name: neon--neon curve_x: 1.00 shortname: 4.61.01_1.00_neon--neon geometry: NCIA_D442x10:4.61.01_100 reference_value: -0.072 group: NobleGases tags: "Ne-Ne,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.61.01 neon--neon 1.05 curve: 4.61.01 curve_name: neon--neon curve_x: 1.05 shortname: 4.61.01_1.05_neon--neon geometry: NCIA_D442x10:4.61.01_105 reference_value: -0.069 group: NobleGases tags: "Ne-Ne,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.61.01 neon--neon 1.10 curve: 4.61.01 curve_name: neon--neon curve_x: 1.10 shortname: 4.61.01_1.10_neon--neon geometry: NCIA_D442x10:4.61.01_110 reference_value: -0.060 group: NobleGases tags: "Ne-Ne,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.61.01 neon--neon 1.25 curve: 4.61.01 curve_name: neon--neon curve_x: 1.25 shortname: 4.61.01_1.25_neon--neon geometry: NCIA_D442x10:4.61.01_125 reference_value: -0.031 group: NobleGases tags: "Ne-Ne,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.61.01 neon--neon 1.50 curve: 4.61.01 curve_name: neon--neon curve_x: 1.50 shortname: 4.61.01_1.50_neon--neon geometry: NCIA_D442x10:4.61.01_150 reference_value: -0.010 group: NobleGases tags: "Ne-Ne,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.61.01 neon--neon 2.00 curve: 4.61.01 curve_name: neon--neon curve_x: 2.00 shortname: 4.61.01_2.00_neon--neon geometry: NCIA_D442x10:4.61.01_200 reference_value: -0.002 group: NobleGases tags: "Ne-Ne,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.62.01 neon--argon 0.80 curve: 4.62.01 curve_name: neon--argon curve_x: 0.80 shortname: 4.62.01_0.80_neon--argon geometry: NCIA_D442x10:4.62.01_080 reference_value: 0.880 group: NobleGases tags: "Ne-Ar,scaling=0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.62.01 neon--argon 0.85 curve: 4.62.01 curve_name: neon--argon curve_x: 0.85 shortname: 4.62.01_0.85_neon--argon geometry: NCIA_D442x10:4.62.01_085 reference_value: 0.259 group: NobleGases tags: "Ne-Ar,scaling=0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.62.01 neon--argon 0.90 curve: 4.62.01 curve_name: neon--argon curve_x: 0.90 shortname: 4.62.01_0.90_neon--argon geometry: NCIA_D442x10:4.62.01_090 reference_value: -0.004 group: NobleGases tags: "Ne-Ar,scaling=0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.62.01 neon--argon 0.95 curve: 4.62.01 curve_name: neon--argon curve_x: 0.95 shortname: 4.62.01_0.95_neon--argon geometry: NCIA_D442x10:4.62.01_095 reference_value: -0.100 group: NobleGases tags: "Ne-Ar,scaling=0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.62.01 neon--argon 1.00 curve: 4.62.01 curve_name: neon--argon curve_x: 1.00 shortname: 4.62.01_1.00_neon--argon geometry: NCIA_D442x10:4.62.01_100 reference_value: -0.122 group: NobleGases tags: "Ne-Ar,scaling=1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.62.01 neon--argon 1.05 curve: 4.62.01 curve_name: neon--argon curve_x: 1.05 shortname: 4.62.01_1.05_neon--argon geometry: NCIA_D442x10:4.62.01_105 reference_value: -0.115 group: NobleGases tags: "Ne-Ar,scaling=1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.62.01 neon--argon 1.10 curve: 4.62.01 curve_name: neon--argon curve_x: 1.10 shortname: 4.62.01_1.10_neon--argon geometry: NCIA_D442x10:4.62.01_110 reference_value: -0.098 group: NobleGases tags: "Ne-Ar,scaling=1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.62.01 neon--argon 1.25 curve: 4.62.01 curve_name: neon--argon curve_x: 1.25 shortname: 4.62.01_1.25_neon--argon geometry: NCIA_D442x10:4.62.01_125 reference_value: -0.050 group: NobleGases tags: "Ne-Ar,scaling=1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.62.01 neon--argon 1.50 curve: 4.62.01 curve_name: neon--argon curve_x: 1.50 shortname: 4.62.01_1.50_neon--argon geometry: NCIA_D442x10:4.62.01_150 reference_value: -0.016 group: NobleGases tags: "Ne-Ar,scaling=1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.62.01 neon--argon 2.00 curve: 4.62.01 curve_name: neon--argon curve_x: 2.00 shortname: 4.62.01_2.00_neon--argon geometry: NCIA_D442x10:4.62.01_200 reference_value: -0.003 group: NobleGases tags: "Ne-Ar,scaling=2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.63.01 neon--krypton 0.80 curve: 4.63.01 curve_name: neon--krypton curve_x: 0.80 shortname: 4.63.01_0.80_neon--krypton geometry: NCIA_D442x10:4.63.01_080 reference_value: 1.068 group: NobleGases tags: "Ne-Kr,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.63.01 neon--krypton 0.85 curve: 4.63.01 curve_name: neon--krypton curve_x: 0.85 shortname: 4.63.01_0.85_neon--krypton geometry: NCIA_D442x10:4.63.01_085 reference_value: 0.337 group: NobleGases tags: "Ne-Kr,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.63.01 neon--krypton 0.90 curve: 4.63.01 curve_name: neon--krypton curve_x: 0.90 shortname: 4.63.01_0.90_neon--krypton geometry: NCIA_D442x10:4.63.01_090 reference_value: 0.020 group: NobleGases tags: "Ne-Kr,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.63.01 neon--krypton 0.95 curve: 4.63.01 curve_name: neon--krypton curve_x: 0.95 shortname: 4.63.01_0.95_neon--krypton geometry: NCIA_D442x10:4.63.01_095 reference_value: -0.101 group: NobleGases tags: "Ne-Kr,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.63.01 neon--krypton 1.00 curve: 4.63.01 curve_name: neon--krypton curve_x: 1.00 shortname: 4.63.01_1.00_neon--krypton geometry: NCIA_D442x10:4.63.01_100 reference_value: -0.133 group: NobleGases tags: "Ne-Kr,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.63.01 neon--krypton 1.05 curve: 4.63.01 curve_name: neon--krypton curve_x: 1.05 shortname: 4.63.01_1.05_neon--krypton geometry: NCIA_D442x10:4.63.01_105 reference_value: -0.128 group: NobleGases tags: "Ne-Kr,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.63.01 neon--krypton 1.10 curve: 4.63.01 curve_name: neon--krypton curve_x: 1.10 shortname: 4.63.01_1.10_neon--krypton geometry: NCIA_D442x10:4.63.01_110 reference_value: -0.110 group: NobleGases tags: "Ne-Kr,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.63.01 neon--krypton 1.25 curve: 4.63.01 curve_name: neon--krypton curve_x: 1.25 shortname: 4.63.01_1.25_neon--krypton geometry: NCIA_D442x10:4.63.01_125 reference_value: -0.057 group: NobleGases tags: "Ne-Kr,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.63.01 neon--krypton 1.50 curve: 4.63.01 curve_name: neon--krypton curve_x: 1.50 shortname: 4.63.01_1.50_neon--krypton geometry: NCIA_D442x10:4.63.01_150 reference_value: -0.018 group: NobleGases tags: "Ne-Kr,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.63.01 neon--krypton 2.00 curve: 4.63.01 curve_name: neon--krypton curve_x: 2.00 shortname: 4.63.01_2.00_neon--krypton geometry: NCIA_D442x10:4.63.01_200 reference_value: -0.003 group: NobleGases tags: "Ne-Kr,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.64.01 neon--xenon 0.80 curve: 4.64.01 curve_name: neon--xenon curve_x: 0.80 shortname: 4.64.01_0.80_neon--xenon geometry: NCIA_D442x10:4.64.01_080 reference_value: 1.089 group: NobleGases tags: "Ne-Xe,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.64.01 neon--xenon 0.85 curve: 4.64.01 curve_name: neon--xenon curve_x: 0.85 shortname: 4.64.01_0.85_neon--xenon geometry: NCIA_D442x10:4.64.01_085 reference_value: 0.340 group: NobleGases tags: "Ne-Xe,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.64.01 neon--xenon 0.90 curve: 4.64.01 curve_name: neon--xenon curve_x: 0.90 shortname: 4.64.01_0.90_neon--xenon geometry: NCIA_D442x10:4.64.01_090 reference_value: 0.016 group: NobleGases tags: "Ne-Xe,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.64.01 neon--xenon 0.95 curve: 4.64.01 curve_name: neon--xenon curve_x: 0.95 shortname: 4.64.01_0.95_neon--xenon geometry: NCIA_D442x10:4.64.01_095 reference_value: -0.107 group: NobleGases tags: "Ne-Xe,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.64.01 neon--xenon 1.00 curve: 4.64.01 curve_name: neon--xenon curve_x: 1.00 shortname: 4.64.01_1.00_neon--xenon geometry: NCIA_D442x10:4.64.01_100 reference_value: -0.139 group: NobleGases tags: "Ne-Xe,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.64.01 neon--xenon 1.05 curve: 4.64.01 curve_name: neon--xenon curve_x: 1.05 shortname: 4.64.01_1.05_neon--xenon geometry: NCIA_D442x10:4.64.01_105 reference_value: -0.133 group: NobleGases tags: "Ne-Xe,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.64.01 neon--xenon 1.10 curve: 4.64.01 curve_name: neon--xenon curve_x: 1.10 shortname: 4.64.01_1.10_neon--xenon geometry: NCIA_D442x10:4.64.01_110 reference_value: -0.115 group: NobleGases tags: "Ne-Xe,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.64.01 neon--xenon 1.25 curve: 4.64.01 curve_name: neon--xenon curve_x: 1.25 shortname: 4.64.01_1.25_neon--xenon geometry: NCIA_D442x10:4.64.01_125 reference_value: -0.059 group: NobleGases tags: "Ne-Xe,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.64.01 neon--xenon 1.50 curve: 4.64.01 curve_name: neon--xenon curve_x: 1.50 shortname: 4.64.01_1.50_neon--xenon geometry: NCIA_D442x10:4.64.01_150 reference_value: -0.019 group: NobleGases tags: "Ne-Xe,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.64.01 neon--xenon 2.00 curve: 4.64.01 curve_name: neon--xenon curve_x: 2.00 shortname: 4.64.01_2.00_neon--xenon geometry: NCIA_D442x10:4.64.01_200 reference_value: -0.003 group: NobleGases tags: "Ne-Xe,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.65.01 argon--argon 0.80 curve: 4.65.01 curve_name: argon--argon curve_x: 0.80 shortname: 4.65.01_0.80_argon--argon geometry: NCIA_D442x10:4.65.01_080 reference_value: 1.858 group: NobleGases tags: "Ar-Ar,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.65.01 argon--argon 0.85 curve: 4.65.01 curve_name: argon--argon curve_x: 0.85 shortname: 4.65.01_0.85_argon--argon geometry: NCIA_D442x10:4.65.01_085 reference_value: 0.550 group: NobleGases tags: "Ar-Ar,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.65.01 argon--argon 0.90 curve: 4.65.01 curve_name: argon--argon curve_x: 0.90 shortname: 4.65.01_0.90_argon--argon geometry: NCIA_D442x10:4.65.01_090 reference_value: -0.018 group: NobleGases tags: "Ar-Ar,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.65.01 argon--argon 0.95 curve: 4.65.01 curve_name: argon--argon curve_x: 0.95 shortname: 4.65.01_0.95_argon--argon geometry: NCIA_D442x10:4.65.01_095 reference_value: -0.230 group: NobleGases tags: "Ar-Ar,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.65.01 argon--argon 1.00 curve: 4.65.01 curve_name: argon--argon curve_x: 1.00 shortname: 4.65.01_1.00_argon--argon geometry: NCIA_D442x10:4.65.01_100 reference_value: -0.280 group: NobleGases tags: "Ar-Ar,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.65.01 argon--argon 1.05 curve: 4.65.01 curve_name: argon--argon curve_x: 1.05 shortname: 4.65.01_1.05_argon--argon geometry: NCIA_D442x10:4.65.01_105 reference_value: -0.264 group: NobleGases tags: "Ar-Ar,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.65.01 argon--argon 1.10 curve: 4.65.01 curve_name: argon--argon curve_x: 1.10 shortname: 4.65.01_1.10_argon--argon geometry: NCIA_D442x10:4.65.01_110 reference_value: -0.225 group: NobleGases tags: "Ar-Ar,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.65.01 argon--argon 1.25 curve: 4.65.01 curve_name: argon--argon curve_x: 1.25 shortname: 4.65.01_1.25_argon--argon geometry: NCIA_D442x10:4.65.01_125 reference_value: -0.115 group: NobleGases tags: "Ar-Ar,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.65.01 argon--argon 1.50 curve: 4.65.01 curve_name: argon--argon curve_x: 1.50 shortname: 4.65.01_1.50_argon--argon geometry: NCIA_D442x10:4.65.01_150 reference_value: -0.036 group: NobleGases tags: "Ar-Ar,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.65.01 argon--argon 2.00 curve: 4.65.01 curve_name: argon--argon curve_x: 2.00 shortname: 4.65.01_2.00_argon--argon geometry: NCIA_D442x10:4.65.01_200 reference_value: -0.006 group: NobleGases tags: "Ar-Ar,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.66.01 argon--krypton 0.80 curve: 4.66.01 curve_name: argon--krypton curve_x: 0.80 shortname: 4.66.01_0.80_argon--krypton geometry: NCIA_D442x10:4.66.01_080 reference_value: 2.129 group: NobleGases tags: "Ar-Kr,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.66.01 argon--krypton 0.85 curve: 4.66.01 curve_name: argon--krypton curve_x: 0.85 shortname: 4.66.01_0.85_argon--krypton geometry: NCIA_D442x10:4.66.01_085 reference_value: 0.628 group: NobleGases tags: "Ar-Kr,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.66.01 argon--krypton 0.90 curve: 4.66.01 curve_name: argon--krypton curve_x: 0.90 shortname: 4.66.01_0.90_argon--krypton geometry: NCIA_D442x10:4.66.01_090 reference_value: -0.027 group: NobleGases tags: "Ar-Kr,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.66.01 argon--krypton 0.95 curve: 4.66.01 curve_name: argon--krypton curve_x: 0.95 shortname: 4.66.01_0.95_argon--krypton geometry: NCIA_D442x10:4.66.01_095 reference_value: -0.274 group: NobleGases tags: "Ar-Kr,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.66.01 argon--krypton 1.00 curve: 4.66.01 curve_name: argon--krypton curve_x: 1.00 shortname: 4.66.01_1.00_argon--krypton geometry: NCIA_D442x10:4.66.01_100 reference_value: -0.333 group: NobleGases tags: "Ar-Kr,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.66.01 argon--krypton 1.05 curve: 4.66.01 curve_name: argon--krypton curve_x: 1.05 shortname: 4.66.01_1.05_argon--krypton geometry: NCIA_D442x10:4.66.01_105 reference_value: -0.314 group: NobleGases tags: "Ar-Kr,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.66.01 argon--krypton 1.10 curve: 4.66.01 curve_name: argon--krypton curve_x: 1.10 shortname: 4.66.01_1.10_argon--krypton geometry: NCIA_D442x10:4.66.01_110 reference_value: -0.262 group: NobleGases tags: "Ar-Kr,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.66.01 argon--krypton 1.25 curve: 4.66.01 curve_name: argon--krypton curve_x: 1.25 shortname: 4.66.01_1.25_argon--krypton geometry: NCIA_D442x10:4.66.01_125 reference_value: -0.136 group: NobleGases tags: "Ar-Kr,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.66.01 argon--krypton 1.50 curve: 4.66.01 curve_name: argon--krypton curve_x: 1.50 shortname: 4.66.01_1.50_argon--krypton geometry: NCIA_D442x10:4.66.01_150 reference_value: -0.042 group: NobleGases tags: "Ar-Kr,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.66.01 argon--krypton 2.00 curve: 4.66.01 curve_name: argon--krypton curve_x: 2.00 shortname: 4.66.01_2.00_argon--krypton geometry: NCIA_D442x10:4.66.01_200 reference_value: -0.007 group: NobleGases tags: "Ar-Kr,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.67.01 argon--xenon 0.80 curve: 4.67.01 curve_name: argon--xenon curve_x: 0.80 shortname: 4.67.01_0.80_argon--xenon geometry: NCIA_D442x10:4.67.01_080 reference_value: 2.487 group: NobleGases tags: "Ar-Xe,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.67.01 argon--xenon 0.85 curve: 4.67.01 curve_name: argon--xenon curve_x: 0.85 shortname: 4.67.01_0.85_argon--xenon geometry: NCIA_D442x10:4.67.01_085 reference_value: 0.749 group: NobleGases tags: "Ar-Xe,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.67.01 argon--xenon 0.90 curve: 4.67.01 curve_name: argon--xenon curve_x: 0.90 shortname: 4.67.01_0.90_argon--xenon geometry: NCIA_D442x10:4.67.01_090 reference_value: -0.017 group: NobleGases tags: "Ar-Xe,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.67.01 argon--xenon 0.95 curve: 4.67.01 curve_name: argon--xenon curve_x: 0.95 shortname: 4.67.01_0.95_argon--xenon geometry: NCIA_D442x10:4.67.01_095 reference_value: -0.315 group: NobleGases tags: "Ar-Xe,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.67.01 argon--xenon 1.00 curve: 4.67.01 curve_name: argon--xenon curve_x: 1.00 shortname: 4.67.01_1.00_argon--xenon geometry: NCIA_D442x10:4.67.01_100 reference_value: -0.382 group: NobleGases tags: "Ar-Xe,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.67.01 argon--xenon 1.05 curve: 4.67.01 curve_name: argon--xenon curve_x: 1.05 shortname: 4.67.01_1.05_argon--xenon geometry: NCIA_D442x10:4.67.01_105 reference_value: -0.362 group: NobleGases tags: "Ar-Xe,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.67.01 argon--xenon 1.10 curve: 4.67.01 curve_name: argon--xenon curve_x: 1.10 shortname: 4.67.01_1.10_argon--xenon geometry: NCIA_D442x10:4.67.01_110 reference_value: -0.310 group: NobleGases tags: "Ar-Xe,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.67.01 argon--xenon 1.25 curve: 4.67.01 curve_name: argon--xenon curve_x: 1.25 shortname: 4.67.01_1.25_argon--xenon geometry: NCIA_D442x10:4.67.01_125 reference_value: -0.158 group: NobleGases tags: "Ar-Xe,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.67.01 argon--xenon 1.50 curve: 4.67.01 curve_name: argon--xenon curve_x: 1.50 shortname: 4.67.01_1.50_argon--xenon geometry: NCIA_D442x10:4.67.01_150 reference_value: -0.049 group: NobleGases tags: "Ar-Xe,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.67.01 argon--xenon 2.00 curve: 4.67.01 curve_name: argon--xenon curve_x: 2.00 shortname: 4.67.01_2.00_argon--xenon geometry: NCIA_D442x10:4.67.01_200 reference_value: -0.007 group: NobleGases tags: "Ar-Xe,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.68.01 krypton--krypton 0.80 curve: 4.68.01 curve_name: krypton--krypton curve_x: 0.80 shortname: 4.68.01_0.80_krypton--krypton geometry: NCIA_D442x10:4.68.01_080 reference_value: 2.358 group: NobleGases tags: "Kr-Kr,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.68.01 krypton--krypton 0.85 curve: 4.68.01 curve_name: krypton--krypton curve_x: 0.85 shortname: 4.68.01_0.85_krypton--krypton geometry: NCIA_D442x10:4.68.01_085 reference_value: 0.668 group: NobleGases tags: "Kr-Kr,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.68.01 krypton--krypton 0.90 curve: 4.68.01 curve_name: krypton--krypton curve_x: 0.90 shortname: 4.68.01_0.90_krypton--krypton geometry: NCIA_D442x10:4.68.01_090 reference_value: -0.069 group: NobleGases tags: "Kr-Kr,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.68.01 krypton--krypton 0.95 curve: 4.68.01 curve_name: krypton--krypton curve_x: 0.95 shortname: 4.68.01_0.95_krypton--krypton geometry: NCIA_D442x10:4.68.01_095 reference_value: -0.344 group: NobleGases tags: "Kr-Kr,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.68.01 krypton--krypton 1.00 curve: 4.68.01 curve_name: krypton--krypton curve_x: 1.00 shortname: 4.68.01_1.00_krypton--krypton geometry: NCIA_D442x10:4.68.01_100 reference_value: -0.405 group: NobleGases tags: "Kr-Kr,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.68.01 krypton--krypton 1.05 curve: 4.68.01 curve_name: krypton--krypton curve_x: 1.05 shortname: 4.68.01_1.05_krypton--krypton geometry: NCIA_D442x10:4.68.01_105 reference_value: -0.378 group: NobleGases tags: "Kr-Kr,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.68.01 krypton--krypton 1.10 curve: 4.68.01 curve_name: krypton--krypton curve_x: 1.10 shortname: 4.68.01_1.10_krypton--krypton geometry: NCIA_D442x10:4.68.01_110 reference_value: -0.321 group: NobleGases tags: "Kr-Kr,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.68.01 krypton--krypton 1.25 curve: 4.68.01 curve_name: krypton--krypton curve_x: 1.25 shortname: 4.68.01_1.25_krypton--krypton geometry: NCIA_D442x10:4.68.01_125 reference_value: -0.162 group: NobleGases tags: "Kr-Kr,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.68.01 krypton--krypton 1.50 curve: 4.68.01 curve_name: krypton--krypton curve_x: 1.50 shortname: 4.68.01_1.50_krypton--krypton geometry: NCIA_D442x10:4.68.01_150 reference_value: -0.050 group: NobleGases tags: "Kr-Kr,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.68.01 krypton--krypton 2.00 curve: 4.68.01 curve_name: krypton--krypton curve_x: 2.00 shortname: 4.68.01_2.00_krypton--krypton geometry: NCIA_D442x10:4.68.01_200 reference_value: -0.008 group: NobleGases tags: "Kr-Kr,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.69.01 krypton--xenon 0.80 curve: 4.69.01 curve_name: krypton--xenon curve_x: 0.80 shortname: 4.69.01_0.80_krypton--xenon geometry: NCIA_D442x10:4.69.01_080 reference_value: 2.909 group: NobleGases tags: "Kr-Xe,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.69.01 krypton--xenon 0.85 curve: 4.69.01 curve_name: krypton--xenon curve_x: 0.85 shortname: 4.69.01_0.85_krypton--xenon geometry: NCIA_D442x10:4.69.01_085 reference_value: 0.858 group: NobleGases tags: "Kr-Xe,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.69.01 krypton--xenon 0.90 curve: 4.69.01 curve_name: krypton--xenon curve_x: 0.90 shortname: 4.69.01_0.90_krypton--xenon geometry: NCIA_D442x10:4.69.01_090 reference_value: -0.049 group: NobleGases tags: "Kr-Xe,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.69.01 krypton--xenon 0.95 curve: 4.69.01 curve_name: krypton--xenon curve_x: 0.95 shortname: 4.69.01_0.95_krypton--xenon geometry: NCIA_D442x10:4.69.01_095 reference_value: -0.394 group: NobleGases tags: "Kr-Xe,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.69.01 krypton--xenon 1.00 curve: 4.69.01 curve_name: krypton--xenon curve_x: 1.00 shortname: 4.69.01_1.00_krypton--xenon geometry: NCIA_D442x10:4.69.01_100 reference_value: -0.478 group: NobleGases tags: "Kr-Xe,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.69.01 krypton--xenon 1.05 curve: 4.69.01 curve_name: krypton--xenon curve_x: 1.05 shortname: 4.69.01_1.05_krypton--xenon geometry: NCIA_D442x10:4.69.01_105 reference_value: -0.451 group: NobleGases tags: "Kr-Xe,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.69.01 krypton--xenon 1.10 curve: 4.69.01 curve_name: krypton--xenon curve_x: 1.10 shortname: 4.69.01_1.10_krypton--xenon geometry: NCIA_D442x10:4.69.01_110 reference_value: -0.385 group: NobleGases tags: "Kr-Xe,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.69.01 krypton--xenon 1.25 curve: 4.69.01 curve_name: krypton--xenon curve_x: 1.25 shortname: 4.69.01_1.25_krypton--xenon geometry: NCIA_D442x10:4.69.01_125 reference_value: -0.195 group: NobleGases tags: "Kr-Xe,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.69.01 krypton--xenon 1.50 curve: 4.69.01 curve_name: krypton--xenon curve_x: 1.50 shortname: 4.69.01_1.50_krypton--xenon geometry: NCIA_D442x10:4.69.01_150 reference_value: -0.060 group: NobleGases tags: "Kr-Xe,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.69.01 krypton--xenon 2.00 curve: 4.69.01 curve_name: krypton--xenon curve_x: 2.00 shortname: 4.69.01_2.00_krypton--xenon geometry: NCIA_D442x10:4.69.01_200 reference_value: -0.009 group: NobleGases tags: "Kr-Xe,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.70.01 xenon--xenon 0.80 curve: 4.70.01 curve_name: xenon--xenon curve_x: 0.80 shortname: 4.70.01_0.80_xenon--xenon geometry: NCIA_D442x10:4.70.01_080 reference_value: 3.223 group: NobleGases tags: "Xe-Xe,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.70.01 xenon--xenon 0.85 curve: 4.70.01 curve_name: xenon--xenon curve_x: 0.85 shortname: 4.70.01_0.85_xenon--xenon geometry: NCIA_D442x10:4.70.01_085 reference_value: 0.904 group: NobleGases tags: "Xe-Xe,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.70.01 xenon--xenon 0.90 curve: 4.70.01 curve_name: xenon--xenon curve_x: 0.90 shortname: 4.70.01_0.90_xenon--xenon geometry: NCIA_D442x10:4.70.01_090 reference_value: -0.116 group: NobleGases tags: "Xe-Xe,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.70.01 xenon--xenon 0.95 curve: 4.70.01 curve_name: xenon--xenon curve_x: 0.95 shortname: 4.70.01_0.95_xenon--xenon geometry: NCIA_D442x10:4.70.01_095 reference_value: -0.497 group: NobleGases tags: "Xe-Xe,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.70.01 xenon--xenon 1.00 curve: 4.70.01 curve_name: xenon--xenon curve_x: 1.00 shortname: 4.70.01_1.00_xenon--xenon geometry: NCIA_D442x10:4.70.01_100 reference_value: -0.582 group: NobleGases tags: "Xe-Xe,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.70.01 xenon--xenon 1.05 curve: 4.70.01 curve_name: xenon--xenon curve_x: 1.05 shortname: 4.70.01_1.05_xenon--xenon geometry: NCIA_D442x10:4.70.01_105 reference_value: -0.542 group: NobleGases tags: "Xe-Xe,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.70.01 xenon--xenon 1.10 curve: 4.70.01 curve_name: xenon--xenon curve_x: 1.10 shortname: 4.70.01_1.10_xenon--xenon geometry: NCIA_D442x10:4.70.01_110 reference_value: -0.461 group: NobleGases tags: "Xe-Xe,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.70.01 xenon--xenon 1.25 curve: 4.70.01 curve_name: xenon--xenon curve_x: 1.25 shortname: 4.70.01_1.25_xenon--xenon geometry: NCIA_D442x10:4.70.01_125 reference_value: -0.231 group: NobleGases tags: "Xe-Xe,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.70.01 xenon--xenon 1.50 curve: 4.70.01 curve_name: xenon--xenon curve_x: 1.50 shortname: 4.70.01_1.50_xenon--xenon geometry: NCIA_D442x10:4.70.01_150 reference_value: -0.070 group: NobleGases tags: "Xe-Xe,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.70.01 xenon--xenon 2.00 curve: 4.70.01 curve_name: xenon--xenon curve_x: 2.00 shortname: 4.70.01_2.00_xenon--xenon geometry: NCIA_D442x10:4.70.01_200 reference_value: -0.011 group: NobleGases tags: "Xe-Xe,scaling=2.00,cluster100,cluster200" #=============================================================================== # Plots #=============================================================================== plots: - !ruby/object:ProtocolDataset::DataSetPlot name: "1.01.01 hydrogen--hydrogen" filename: 1.01.01_0.80_hydrogen--hydrogen first: 0 last: 9 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.02.01 hydrogen--23dimethylbutane" filename: 1.02.01_0.80_hydrogen--23dimethylbutane first: 10 last: 19 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.02.10 hydrogen--nonbornadiene" filename: 1.02.10_0.80_hydrogen--nonbornadiene first: 20 last: 29 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.02.13 hydrogen--naphthalene" filename: 1.02.13_0.80_hydrogen--naphthalene first: 30 last: 39 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.02.14 hydrogen--cyclohexane" filename: 1.02.14_0.80_hydrogen--cyclohexane first: 40 last: 49 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.02.17 hydrogen--neohexane" filename: 1.02.17_0.80_hydrogen--neohexane first: 50 last: 59 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.02.18 hydrogen--butadyine" filename: 1.02.18_0.80_hydrogen--butadyine first: 60 last: 69 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.03.01 hydrogen--124triazole" filename: 1.03.01_0.80_hydrogen--124triazole first: 70 last: 79 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.03.03 hydrogen--nitrogen" filename: 1.03.03_0.80_hydrogen--nitrogen first: 80 last: 89 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.04.01 hydrogen--diacetonediperoxide" filename: 1.04.01_0.80_hydrogen--diacetonediperoxide first: 90 last: 99 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.05.01 hydrogen--borazine" filename: 1.05.01_0.80_hydrogen--borazine first: 100 last: 109 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.05.02 hydrogen--nidopentaborane" filename: 1.05.02_0.80_hydrogen--nidopentaborane first: 110 last: 119 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.01 naphthalene--butadinene" filename: 1.06.01_0.80_naphthalene--butadinene first: 120 last: 129 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.08 23dimethylbutane--cyclopentadiene" filename: 1.06.08_0.80_23dimethylbutane--cyclopentadiene first: 130 last: 139 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.15 cyclohexane--ethene" filename: 1.06.15_0.80_cyclohexane--ethene first: 140 last: 149 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.17 ethene--cyclopentadiene" filename: 1.06.17_0.80_ethene--cyclopentadiene first: 150 last: 159 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.22 naphthalene--butadyine" filename: 1.06.22_0.80_naphthalene--butadyine first: 160 last: 169 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.29 cyclopentane--ethyne" filename: 1.06.29_0.80_cyclopentane--ethyne first: 170 last: 179 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.34 pentane--propyne" filename: 1.06.34_0.80_pentane--propyne first: 180 last: 189 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.37 benzene--toluene" filename: 1.06.37_0.80_benzene--toluene first: 190 last: 199 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.40 toluene--23dimethylbutane" filename: 1.06.40_0.80_toluene--23dimethylbutane first: 200 last: 209 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.41 hexane--butane" filename: 1.06.41_0.80_hexane--butane first: 210 last: 219 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.43 toluene--cyclohexane" filename: 1.06.43_0.80_toluene--cyclohexane first: 220 last: 229 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.46 propane--cyclopentane" filename: 1.06.46_0.80_propane--cyclopentane first: 230 last: 239 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.48 cyclohexane--cyclopentane" filename: 1.06.48_0.80_cyclohexane--cyclopentane first: 240 last: 249 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.50 ethane--neopentane" filename: 1.06.50_0.80_ethane--neopentane first: 250 last: 259 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.52 neopentane--neopentane" filename: 1.06.52_0.80_neopentane--neopentane first: 260 last: 269 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.55 benzene--neopentane" filename: 1.06.55_0.80_benzene--neopentane first: 270 last: 279 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.56 cyclopentane--neopentane" filename: 1.06.56_0.80_cyclopentane--neopentane first: 280 last: 289 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.57 neopentane--cyclopentadiene" filename: 1.06.57_0.80_neopentane--cyclopentadiene first: 290 last: 299 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.58 neohexane--propyne" filename: 1.06.58_0.80_neohexane--propyne first: 300 last: 309 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.63 butadinene--butadyine" filename: 1.06.63_0.80_butadinene--butadyine first: 310 last: 319 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.06.64 butadyine--butadyine" filename: 1.06.64_0.80_butadyine--butadyine first: 320 last: 329 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.04 isopentane--135triazine" filename: 1.07.04_0.80_isopentane--135triazine first: 330 last: 339 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.06 propene--135triazine" filename: 1.07.06_0.80_propene--135triazine first: 340 last: 349 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.13 naphthalene--ammonia" filename: 1.07.13_0.80_naphthalene--ammonia first: 350 last: 359 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.16 hexane--hydrazine" filename: 1.07.16_0.80_hexane--hydrazine first: 360 last: 369 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.21 cyclohexane--ammonia" filename: 1.07.21_0.80_cyclohexane--ammonia first: 370 last: 379 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.27 cyclohexane--124triazole" filename: 1.07.27_0.80_cyclohexane--124triazole first: 380 last: 389 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.32 neohexane--diazene" filename: 1.07.32_0.80_neohexane--diazene first: 390 last: 399 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.38 propane--hydrogenazide" filename: 1.07.38_0.80_propane--hydrogenazide first: 400 last: 409 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.45 benzene--nitrogen" filename: 1.07.45_0.80_benzene--nitrogen first: 410 last: 419 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.49 hexane--diazomethane" filename: 1.07.49_0.80_hexane--diazomethane first: 420 last: 429 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.55 butadinene--diazomethane" filename: 1.07.55_0.80_butadinene--diazomethane first: 430 last: 439 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.56 naphthalene--135triazine" filename: 1.07.56_0.80_naphthalene--135triazine first: 440 last: 449 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.59 cyclohexane--135triazine" filename: 1.07.59_0.80_cyclohexane--135triazine first: 450 last: 459 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.61 neopentane--135triazine" filename: 1.07.61_0.80_neopentane--135triazine first: 460 last: 469 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.62 butadyine--135triazine" filename: 1.07.62_0.80_butadyine--135triazine first: 470 last: 479 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.64 neohexane--ammonia" filename: 1.07.64_0.80_neohexane--ammonia first: 480 last: 489 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.68 cyclobutadiene--methylamine" filename: 1.07.68_0.80_cyclobutadiene--methylamine first: 490 last: 499 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.70 butadinene--124triazole" filename: 1.07.70_0.80_butadinene--124triazole first: 500 last: 509 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.72 benzene--hydrogenazide" filename: 1.07.72_0.80_benzene--hydrogenazide first: 510 last: 519 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.74 propyne--methylazide" filename: 1.07.74_0.80_propyne--methylazide first: 520 last: 529 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.78 cyclohexane--nitrogen" filename: 1.07.78_0.80_cyclohexane--nitrogen first: 530 last: 539 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.80 neopentane--nitrogen" filename: 1.07.80_0.80_neopentane--nitrogen first: 540 last: 549 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.07.83 butadyine--diazomethane" filename: 1.07.83_0.80_butadyine--diazomethane first: 550 last: 559 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.08.05 cyclohexane--acetone" filename: 1.08.05_0.80_cyclohexane--acetone first: 560 last: 569 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.08.09 toluene--acetone" filename: 1.08.09_0.80_toluene--acetone first: 570 last: 579 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.08.11 23dimethylbutane--carbon_dioxide" filename: 1.08.11_0.80_23dimethylbutane--carbon_dioxide first: 580 last: 589 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.08.16 pentane--dimethylether" filename: 1.08.16_0.80_pentane--dimethylether first: 590 last: 599 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.08.20 benzene--dimethylether" filename: 1.08.20_0.80_benzene--dimethylether first: 600 last: 609 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.08.25 cyclohexane--dimethylperoxide" filename: 1.08.25_0.80_cyclohexane--dimethylperoxide first: 610 last: 619 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.08.27 butadinene--dimethylperoxide" filename: 1.08.27_0.80_butadinene--dimethylperoxide first: 620 last: 629 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.08.31 butadyine--dimethylperoxide" filename: 1.08.31_0.80_butadyine--dimethylperoxide first: 630 last: 639 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.08.33 neopentane--trioxane" filename: 1.08.33_0.80_neopentane--trioxane first: 640 last: 649 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.08.37 neopentane--carbon_dioxide" filename: 1.08.37_0.80_neopentane--carbon_dioxide first: 650 last: 659 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.08.39 cyclopentadiene--carbon_dioxide" filename: 1.08.39_0.80_cyclopentadiene--carbon_dioxide first: 660 last: 669 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.09.03 propene--borazine" filename: 1.09.03_0.80_propene--borazine first: 670 last: 679 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.09.06 butadinene--diborane" filename: 1.09.06_0.80_butadinene--diborane first: 680 last: 689 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.09.13 butadyine--diborane" filename: 1.09.13_0.80_butadyine--diborane first: 690 last: 699 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.09.16 toluene--borazine" filename: 1.09.16_0.80_toluene--borazine first: 700 last: 709 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.09.21 naphthalene--nidopentaborane" filename: 1.09.21_0.80_naphthalene--nidopentaborane first: 710 last: 719 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.09.24 ethane--nidopentaborane" filename: 1.09.24_0.80_ethane--nidopentaborane first: 720 last: 729 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.09.25 cyclopentane--borazine" filename: 1.09.25_0.80_cyclopentane--borazine first: 730 last: 739 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.09.28 cyclopentane--diborane" filename: 1.09.28_0.80_cyclopentane--diborane first: 740 last: 749 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.09.29 pentane--borazine" filename: 1.09.29_0.80_pentane--borazine first: 750 last: 759 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.09.32 neohexane--borazine" filename: 1.09.32_0.80_neohexane--borazine first: 760 last: 769 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.09.34 neopentane--diborane" filename: 1.09.34_0.80_neopentane--diborane first: 770 last: 779 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.09.35 butadyine--borazine" filename: 1.09.35_0.80_butadyine--borazine first: 780 last: 789 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.10.01 135triazine--135triazine" filename: 1.10.01_0.80_135triazine--135triazine first: 790 last: 799 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.10.02 135triazine--methylamine" filename: 1.10.02_0.80_135triazine--methylamine first: 800 last: 809 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.10.03 135triazine--methylazide" filename: 1.10.03_0.80_135triazine--methylazide first: 810 last: 819 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.10.05 135triazine--nitrogen" filename: 1.10.05_0.80_135triazine--nitrogen first: 820 last: 829 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.10.07 124triazole--nitrogen" filename: 1.10.07_0.80_124triazole--nitrogen first: 830 last: 839 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.10.10 diazomethane--nitrogen" filename: 1.10.10_0.80_diazomethane--nitrogen first: 840 last: 849 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.10.11 methylamine--nitrogen" filename: 1.10.11_0.80_methylamine--nitrogen first: 850 last: 859 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.11.03 135triazine--dimethylether" filename: 1.11.03_0.80_135triazine--dimethylether first: 860 last: 869 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.11.04 nitrogen--dimethylether" filename: 1.11.04_0.80_nitrogen--dimethylether first: 870 last: 879 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.11.09 nitrogen--carbon_dioxide" filename: 1.11.09_0.80_nitrogen--carbon_dioxide first: 880 last: 889 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.11.11 methylamine--carbon_dioxide" filename: 1.11.11_0.80_methylamine--carbon_dioxide first: 890 last: 899 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.11.12 methylazide--carbon_dioxide" filename: 1.11.12_0.80_methylazide--carbon_dioxide first: 900 last: 909 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.12.03 135triazine--diborane" filename: 1.12.03_0.80_135triazine--diborane first: 910 last: 919 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.12.04 methylamine--diborane" filename: 1.12.04_0.80_methylamine--diborane first: 920 last: 929 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.12.05 diazene--nidopentaborane" filename: 1.12.05_0.80_diazene--nidopentaborane first: 930 last: 939 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.12.09 methylazide--borazine" filename: 1.12.09_0.80_methylazide--borazine first: 940 last: 949 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.12.11 diazomethane--borazine" filename: 1.12.11_0.80_diazomethane--borazine first: 950 last: 959 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.12.15 diazomethane--diborane" filename: 1.12.15_0.80_diazomethane--diborane first: 960 last: 969 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.13.02 dimethylether--dimethylether" filename: 1.13.02_0.80_dimethylether--dimethylether first: 970 last: 979 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.13.03 dimethylether--carbon_dioxide" filename: 1.13.03_0.80_dimethylether--carbon_dioxide first: 980 last: 989 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.14.01 diacetonediperoxide--borazine" filename: 1.14.01_0.80_diacetonediperoxide--borazine first: 990 last: 999 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.14.02 diacetonediperoxide--diborane" filename: 1.14.02_0.80_diacetonediperoxide--diborane first: 1000 last: 1009 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.14.05 acetone--arachnopentaborane" filename: 1.14.05_0.80_acetone--arachnopentaborane first: 1010 last: 1019 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.14.06 carbon_dioxide--borazine" filename: 1.14.06_0.80_carbon_dioxide--borazine first: 1020 last: 1029 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.15.01 arachnopentaborane--diborane" filename: 1.15.01_0.80_arachnopentaborane--diborane first: 1030 last: 1039 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.15.08 arachnopentaborane--borazine" filename: 1.15.08_0.80_arachnopentaborane--borazine first: 1040 last: 1049 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.01.01 hydrogen--phosphorine" filename: 2.01.01_0.80_hydrogen--phosphorine first: 1050 last: 1059 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.01.02 hydrogen--phosphorus4" filename: 2.01.02_0.80_hydrogen--phosphorus4 first: 1060 last: 1069 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.01.04 hydrogen--diphosphene" filename: 2.01.04_0.80_hydrogen--diphosphene first: 1070 last: 1079 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.02.01 hydrogen--thiophene" filename: 2.02.01_0.80_hydrogen--thiophene first: 1080 last: 1089 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.02.04 hydrogen--dithiethane" filename: 2.02.04_0.80_hydrogen--dithiethane first: 1090 last: 1099 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.02.06 hydrogen--thioacetone" filename: 2.02.06_0.80_hydrogen--thioacetone first: 1100 last: 1109 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.01 cyclohexane--diphosphine" filename: 2.03.01_0.80_cyclohexane--diphosphine first: 1110 last: 1119 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.10 23dimethylbutane--diphosphine" filename: 2.03.10_0.80_23dimethylbutane--diphosphine first: 1120 last: 1129 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.13 benzene--diphosphine" filename: 2.03.13_0.80_benzene--diphosphine first: 1130 last: 1139 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.18 neopentane--phosphine" filename: 2.03.18_0.80_neopentane--phosphine first: 1140 last: 1149 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.22 toluene--phosphorine" filename: 2.03.22_0.80_toluene--phosphorine first: 1150 last: 1159 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.23 propane--phosphorine" filename: 2.03.23_0.80_propane--phosphorine first: 1160 last: 1169 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.26 cyclohexane--phosphorine" filename: 2.03.26_0.80_cyclohexane--phosphorine first: 1170 last: 1179 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.28 neopentane--phosphorine" filename: 2.03.28_0.80_neopentane--phosphorine first: 1180 last: 1189 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.31 cyclobutadiene--phosphorine" filename: 2.03.31_0.80_cyclobutadiene--phosphorine first: 1190 last: 1199 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.34 ethyne--phosphorine" filename: 2.03.34_0.80_ethyne--phosphorine first: 1200 last: 1209 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.37 propene--phosphorus4" filename: 2.03.37_0.80_propene--phosphorus4 first: 1210 last: 1219 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.41 propyne--diphosphine" filename: 2.03.41_0.80_propyne--diphosphine first: 1220 last: 1229 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.45 benzene--diphosphene" filename: 2.03.45_0.80_benzene--diphosphene first: 1230 last: 1239 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.49 23dimethylbutane--diphosphene" filename: 2.03.49_0.80_23dimethylbutane--diphosphene first: 1240 last: 1249 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.52 cyclohexane--diphosphene" filename: 2.03.52_0.80_cyclohexane--diphosphene first: 1250 last: 1259 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.54 neohexane--diphosphene" filename: 2.03.54_0.80_neohexane--diphosphene first: 1260 last: 1269 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.55 cyclopentadiene--diphosphene" filename: 2.03.55_0.80_cyclopentadiene--diphosphene first: 1270 last: 1279 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.03.57 propyne--diphosphene" filename: 2.03.57_0.80_propyne--diphosphene first: 1280 last: 1289 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.02 propene--thiophene" filename: 2.04.02_0.80_propene--thiophene first: 1290 last: 1299 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.09 cyclobutadiene--dimethyldisulfide" filename: 2.04.09_0.80_cyclobutadiene--dimethyldisulfide first: 1300 last: 1309 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.14 cyclohexane--dimethylsulfide" filename: 2.04.14_0.80_cyclohexane--dimethylsulfide first: 1310 last: 1319 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.20 benzene--dithiethane" filename: 2.04.20_0.80_benzene--dithiethane first: 1320 last: 1329 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.22 isopentane--sulfur" filename: 2.04.22_0.80_isopentane--sulfur first: 1330 last: 1339 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.29 benzene--trithiane" filename: 2.04.29_0.80_benzene--trithiane first: 1340 last: 1349 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.35 butane--carbondisulfide" filename: 2.04.35_0.80_butane--carbondisulfide first: 1350 last: 1359 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.38 ethene--carbondisulfide" filename: 2.04.38_0.80_ethene--carbondisulfide first: 1360 last: 1369 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.41 cyclopentane--carbondisulfide" filename: 2.04.41_0.80_cyclopentane--carbondisulfide first: 1370 last: 1379 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.48 neohexane--trithiane" filename: 2.04.48_0.80_neohexane--trithiane first: 1380 last: 1389 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.52 naphthalene--thiophene" filename: 2.04.52_0.80_naphthalene--thiophene first: 1390 last: 1399 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.55 ethane--thiophene" filename: 2.04.55_0.80_ethane--thiophene first: 1400 last: 1409 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.58 cyclohexane--thiophene" filename: 2.04.58_0.80_cyclohexane--thiophene first: 1410 last: 1419 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.60 neopentane--thiophene" filename: 2.04.60_0.80_neopentane--thiophene first: 1420 last: 1429 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.62 butadyine--thiophene" filename: 2.04.62_0.80_butadyine--thiophene first: 1430 last: 1439 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.66 neohexane--dimethyldisulfide" filename: 2.04.66_0.80_neohexane--dimethyldisulfide first: 1440 last: 1449 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.69 ethyne--sulfur" filename: 2.04.69_0.80_ethyne--sulfur first: 1450 last: 1459 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.04.71 propyne--carbondisulfide" filename: 2.04.71_0.80_propyne--carbondisulfide first: 1460 last: 1469 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.05.05 nitrogen--phosphorus4" filename: 2.05.05_0.80_nitrogen--phosphorus4 first: 1470 last: 1479 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.05.06 135triazine--phosphorine" filename: 2.05.06_0.80_135triazine--phosphorine first: 1480 last: 1489 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.05.07 ammonia--phosphorine" filename: 2.05.07_0.80_ammonia--phosphorine first: 1490 last: 1499 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.05.11 124triazole--phosphorine" filename: 2.05.11_0.80_124triazole--phosphorine first: 1500 last: 1509 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.05.13 nitrogen--phosphorine" filename: 2.05.13_0.80_nitrogen--phosphorine first: 1510 last: 1519 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.05.14 135triazine--phosphine" filename: 2.05.14_0.80_135triazine--phosphine first: 1520 last: 1529 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.05.17 methylamine--phosphine" filename: 2.05.17_0.80_methylamine--phosphine first: 1530 last: 1539 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.05.18 135triazine--diphosphene" filename: 2.05.18_0.80_135triazine--diphosphene first: 1540 last: 1549 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.05.19 hydrogenazide--diphosphene" filename: 2.05.19_0.80_hydrogenazide--diphosphene first: 1550 last: 1559 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.05.20 nitrogen--diphosphene" filename: 2.05.20_0.80_nitrogen--diphosphene first: 1560 last: 1569 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.06.02 nitrogen--dimethyldisulfide" filename: 2.06.02_0.80_nitrogen--dimethyldisulfide first: 1570 last: 1579 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.06.08 nitrogen--trithiane" filename: 2.06.08_0.80_nitrogen--trithiane first: 1580 last: 1589 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.06.11 135triazine--thiophene" filename: 2.06.11_0.80_135triazine--thiophene first: 1590 last: 1599 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.06.13 methylamine--thiophene" filename: 2.06.13_0.80_methylamine--thiophene first: 1600 last: 1609 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.06.15 methylazide--thiophene" filename: 2.06.15_0.80_methylazide--thiophene first: 1610 last: 1619 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.06.17 diazomethane--thiophene" filename: 2.06.17_0.80_diazomethane--thiophene first: 1620 last: 1629 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.06.18 methylazide--dimethyldisulfide" filename: 2.06.18_0.80_methylazide--dimethyldisulfide first: 1630 last: 1639 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.06.20 135triazine--sulfur" filename: 2.06.20_0.80_135triazine--sulfur first: 1640 last: 1649 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.06.22 135triazine--thioacetone" filename: 2.06.22_0.80_135triazine--thioacetone first: 1650 last: 1659 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.06.24 methylazide--trithiane" filename: 2.06.24_0.80_methylazide--trithiane first: 1660 last: 1669 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.07.03 diacetonediperoxide--phosphorine" filename: 2.07.03_0.80_diacetonediperoxide--phosphorine first: 1670 last: 1679 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.07.04 carbon_dioxide--phosphorine" filename: 2.07.04_0.80_carbon_dioxide--phosphorine first: 1680 last: 1689 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.07.07 carbon_dioxide--diphosphine" filename: 2.07.07_0.80_carbon_dioxide--diphosphine first: 1690 last: 1699 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.07.09 dimethylperoxide--phosphorus4" filename: 2.07.09_0.80_dimethylperoxide--phosphorus4 first: 1700 last: 1709 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.07.10 dimethylperoxide--diphosphene" filename: 2.07.10_0.80_dimethylperoxide--diphosphene first: 1710 last: 1719 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.08.03 trioxane--thiophene" filename: 2.08.03_0.80_trioxane--thiophene first: 1720 last: 1729 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.08.06 carbon_dioxide--thiophene" filename: 2.08.06_0.80_carbon_dioxide--thiophene first: 1730 last: 1739 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.08.07 dimethylether--dimethyldisulfide" filename: 2.08.07_0.80_dimethylether--dimethyldisulfide first: 1740 last: 1749 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.08.10 formaldehyde--sulfur" filename: 2.08.10_0.80_formaldehyde--sulfur first: 1750 last: 1759 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.08.11 carbon_dioxide--carbondisulfide" filename: 2.08.11_0.80_carbon_dioxide--carbondisulfide first: 1760 last: 1769 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.08.14 dimethylperoxide--trithiane" filename: 2.08.14_0.80_dimethylperoxide--trithiane first: 1770 last: 1779 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.09.04 arachnopentaborane--phosphorus4" filename: 2.09.04_0.80_arachnopentaborane--phosphorus4 first: 1780 last: 1789 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.09.06 borazine--phosphorine" filename: 2.09.06_0.80_borazine--phosphorine first: 1790 last: 1799 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.09.09 nidopentaborane--phosphorine" filename: 2.09.09_0.80_nidopentaborane--phosphorine first: 1800 last: 1809 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.09.10 borazine--phosphorus4" filename: 2.09.10_0.80_borazine--phosphorus4 first: 1810 last: 1819 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.09.12 borazine--diphosphene" filename: 2.09.12_0.80_borazine--diphosphene first: 1820 last: 1829 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.09.15 nidopentaborane--diphosphene" filename: 2.09.15_0.80_nidopentaborane--diphosphene first: 1830 last: 1839 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.10.01 borazine--thiophene" filename: 2.10.01_0.80_borazine--thiophene first: 1840 last: 1849 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.10.02 arachnopentaborane--thiophene" filename: 2.10.02_0.80_arachnopentaborane--thiophene first: 1850 last: 1859 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.10.07 borazine--dimethyldisulfide" filename: 2.10.07_0.80_borazine--dimethyldisulfide first: 1860 last: 1869 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.10.08 arachnopentaborane--sulfur" filename: 2.10.08_0.80_arachnopentaborane--sulfur first: 1870 last: 1879 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.10.13 borazine--trithiane" filename: 2.10.13_0.80_borazine--trithiane first: 1880 last: 1889 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.10.15 arachnopentaborane--carbondisulfide" filename: 2.10.15_0.80_arachnopentaborane--carbondisulfide first: 1890 last: 1899 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.11.01 phosphorine--phosphorine" filename: 2.11.01_0.80_phosphorine--phosphorine first: 1900 last: 1909 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.11.02 phosphorine--diphosphine" filename: 2.11.02_0.80_phosphorine--diphosphine first: 1910 last: 1919 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.11.05 phosphorus4--phosphorus4" filename: 2.11.05_0.80_phosphorus4--phosphorus4 first: 1920 last: 1929 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.12.04 diphosphine--dithiethane" filename: 2.12.04_0.80_diphosphine--dithiethane first: 1930 last: 1939 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.12.07 diphosphine--trithiane" filename: 2.12.07_0.80_diphosphine--trithiane first: 1940 last: 1949 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.12.11 phosphorine--thiophene" filename: 2.12.11_0.80_phosphorine--thiophene first: 1950 last: 1959 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.12.14 phosphorus4--thiophene" filename: 2.12.14_0.80_phosphorus4--thiophene first: 1960 last: 1969 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.12.15 diphosphene--thiophene" filename: 2.12.15_0.80_diphosphene--thiophene first: 1970 last: 1979 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.12.16 phosphorine--sulfur" filename: 2.12.16_0.80_phosphorine--sulfur first: 1980 last: 1989 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.12.20 diphosphene--sulfur" filename: 2.12.20_0.80_diphosphene--sulfur first: 1990 last: 1999 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.12.21 phosphorine--thioacetone" filename: 2.12.21_0.80_phosphorine--thioacetone first: 2000 last: 2009 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.12.24 diphosphene--trithiane" filename: 2.12.24_0.80_diphosphene--trithiane first: 2010 last: 2019 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.13.02 sulfur--trithiane" filename: 2.13.02_0.80_sulfur--trithiane first: 2020 last: 2029 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.13.08 trithiane--trithiane" filename: 2.13.08_0.80_trithiane--trithiane first: 2030 last: 2039 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.13.11 thiophene--thiophene" filename: 2.13.11_0.80_thiophene--thiophene first: 2040 last: 2049 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.13.14 thiophene--sulfur" filename: 2.13.14_0.80_thiophene--sulfur first: 2050 last: 2059 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.13.16 dimethyldisulfide--dithiethane" filename: 2.13.16_0.80_dimethyldisulfide--dithiethane first: 2060 last: 2069 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.13.20 thiophene--carbondisulfide" filename: 2.13.20_0.80_thiophene--carbondisulfide first: 2070 last: 2079 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.01.04 hydrogen--tetrafluoromethane" filename: 3.01.04_0.80_hydrogen--tetrafluoromethane first: 2080 last: 2089 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.02.04 hydrogen--tetrachloromethane" filename: 3.02.04_0.80_hydrogen--tetrachloromethane first: 2090 last: 2099 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.03.03 hydrogen--dibromomethane" filename: 3.03.03_0.80_hydrogen--dibromomethane first: 2100 last: 2109 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.04.02 hydrogen--diiodomethane" filename: 3.04.02_0.80_hydrogen--diiodomethane first: 2110 last: 2119 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.05.01 butane--hexafluorobenzene" filename: 3.05.01_0.80_butane--hexafluorobenzene first: 2120 last: 2129 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.05.04 neohexane--tetrafluoromethane" filename: 3.05.04_0.80_neohexane--tetrafluoromethane first: 2130 last: 2139 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.05.09 cyclopentane--fluorine" filename: 3.05.09_0.80_cyclopentane--fluorine first: 2140 last: 2149 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.05.11 toluene--fluoromethane" filename: 3.05.11_0.80_toluene--fluoromethane first: 2150 last: 2159 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.05.13 ethene--hexafluorobenzene" filename: 3.05.13_0.80_ethene--hexafluorobenzene first: 2160 last: 2169 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.05.14 butadyine--tetrafluoromethane" filename: 3.05.14_0.80_butadyine--tetrafluoromethane first: 2170 last: 2179 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.06.02 cyclohexane--trichloromethane" filename: 3.06.02_0.80_cyclohexane--trichloromethane first: 2180 last: 2189 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.06.04 neopentane--chloromethane" filename: 3.06.04_0.80_neopentane--chloromethane first: 2190 last: 2199 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.06.08 hexane--tetrachloromethane" filename: 3.06.08_0.80_hexane--tetrachloromethane first: 2200 last: 2209 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.06.10 nonbornadiene--chlorine" filename: 3.06.10_0.80_nonbornadiene--chlorine first: 2210 last: 2219 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.06.14 naphthalene--chloromethane" filename: 3.06.14_0.80_naphthalene--chloromethane first: 2220 last: 2229 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.06.17 ethyne--tetrachloromethane" filename: 3.06.17_0.80_ethyne--tetrachloromethane first: 2230 last: 2239 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.07.02 cyclohexane--dibromomethane" filename: 3.07.02_0.80_cyclohexane--dibromomethane first: 2240 last: 2249 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.07.05 pentane--bromomethane" filename: 3.07.05_0.80_pentane--bromomethane first: 2250 last: 2259 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.07.07 neohexane--tribromomethane" filename: 3.07.07_0.80_neohexane--tribromomethane first: 2260 last: 2269 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.07.11 toluene--tetrabromomethane" filename: 3.07.11_0.80_toluene--tetrabromomethane first: 2270 last: 2279 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.07.14 nonbornadiene--bromomethane" filename: 3.07.14_0.80_nonbornadiene--bromomethane first: 2280 last: 2289 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.07.16 propyne--tribromomethane" filename: 3.07.16_0.80_propyne--tribromomethane first: 2290 last: 2299 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.08.01 cyclopentane--triiodomethane" filename: 3.08.01_0.80_cyclopentane--triiodomethane first: 2300 last: 2309 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.08.05 neopentane--triiodomethane" filename: 3.08.05_0.80_neopentane--triiodomethane first: 2310 last: 2319 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.08.07 toluene--diiodomethane" filename: 3.08.07_0.80_toluene--diiodomethane first: 2320 last: 2329 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.08.12 hexane--diiodomethane" filename: 3.08.12_0.80_hexane--diiodomethane first: 2330 last: 2339 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.08.15 cyclopentadiene--diiodomethane" filename: 3.08.15_0.80_cyclopentadiene--diiodomethane first: 2340 last: 2349 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.08.17 butadyine--iodomethane" filename: 3.08.17_0.80_butadyine--iodomethane first: 2350 last: 2359 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.09.02 135triazine--trifluoromethane" filename: 3.09.02_0.80_135triazine--trifluoromethane first: 2360 last: 2369 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.09.04 methylamine--trifluoromethane" filename: 3.09.04_0.80_methylamine--trifluoromethane first: 2370 last: 2379 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.09.08 diazene--fluorine" filename: 3.09.08_0.80_diazene--fluorine first: 2380 last: 2389 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.09.10 diazomethane--fluorine" filename: 3.09.10_0.80_diazomethane--fluorine first: 2390 last: 2399 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.10.01 135triazine--tetrachloroethylene" filename: 3.10.01_0.80_135triazine--tetrachloroethylene first: 2400 last: 2409 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.10.05 nitrogen--chlorine" filename: 3.10.05_0.80_nitrogen--chlorine first: 2410 last: 2419 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.10.09 methylamine--chlorine" filename: 3.10.09_0.80_methylamine--chlorine first: 2420 last: 2429 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.10.13 hydrogenazide--trichloromethane" filename: 3.10.13_0.80_hydrogenazide--trichloromethane first: 2430 last: 2439 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.11.02 135triazine--bromine" filename: 3.11.02_0.80_135triazine--bromine first: 2440 last: 2449 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.11.04 hydrazine--tetrabromomethane" filename: 3.11.04_0.80_hydrazine--tetrabromomethane first: 2450 last: 2459 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.11.06 methylazide--bromomethane" filename: 3.11.06_0.80_methylazide--bromomethane first: 2460 last: 2469 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.11.08 nitrogen--bromomethane" filename: 3.11.08_0.80_nitrogen--bromomethane first: 2470 last: 2479 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.12.04 135triazine--diiodomethane" filename: 3.12.04_0.80_135triazine--diiodomethane first: 2480 last: 2489 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.12.08 hydrogenazide--tetraiodomethane" filename: 3.12.08_0.80_hydrogenazide--tetraiodomethane first: 2490 last: 2499 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.12.09 methylamine--triiodomethane" filename: 3.12.09_0.80_methylamine--triiodomethane first: 2500 last: 2509 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.12.14 nitrogen--iodomethane" filename: 3.12.14_0.80_nitrogen--iodomethane first: 2510 last: 2519 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.13.02 diacetonediperoxide--tetrafluoroethylene" filename: 3.13.02_0.80_diacetonediperoxide--tetrafluoroethylene first: 2520 last: 2529 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.13.03 formaldehyde--trifluoromethane" filename: 3.13.03_0.80_formaldehyde--trifluoromethane first: 2530 last: 2539 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.14.01 diacetonediperoxide--tetrachloroethylene" filename: 3.14.01_0.80_diacetonediperoxide--tetrachloroethylene first: 2540 last: 2549 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.14.02 carbon_dioxide--trichloromethane" filename: 3.14.02_0.80_carbon_dioxide--trichloromethane first: 2550 last: 2559 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.15.01 dimethylether--bromine" filename: 3.15.01_0.80_dimethylether--bromine first: 2560 last: 2569 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.15.04 carbon_dioxide--dibromomethane" filename: 3.15.04_0.80_carbon_dioxide--dibromomethane first: 2570 last: 2579 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.16.03 carbon_dioxide--iodine" filename: 3.16.03_0.80_carbon_dioxide--iodine first: 2580 last: 2589 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.16.05 trioxane--iodine" filename: 3.16.05_0.80_trioxane--iodine first: 2590 last: 2599 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.17.03 nidopentaborane--tetrafluoromethane" filename: 3.17.03_0.80_nidopentaborane--tetrafluoromethane first: 2600 last: 2609 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.17.06 borazine--difluoromethane" filename: 3.17.06_0.80_borazine--difluoromethane first: 2610 last: 2619 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.18.02 arachnopentaborane--chlorine" filename: 3.18.02_0.80_arachnopentaborane--chlorine first: 2620 last: 2629 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.18.07 borazine--trichloromethane" filename: 3.18.07_0.80_borazine--trichloromethane first: 2630 last: 2639 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.19.03 nidopentaborane--bromine" filename: 3.19.03_0.80_nidopentaborane--bromine first: 2640 last: 2649 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.19.07 borazine--tribromomethane" filename: 3.19.07_0.80_borazine--tribromomethane first: 2650 last: 2659 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.20.04 borazine--triiodomethane" filename: 3.20.04_0.80_borazine--triiodomethane first: 2660 last: 2669 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.20.05 diborane--iodine" filename: 3.20.05_0.80_diborane--iodine first: 2670 last: 2679 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.21.01 phosphorine--tetrafluoromethane" filename: 3.21.01_0.80_phosphorine--tetrafluoromethane first: 2680 last: 2689 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.21.06 phosphorus4--trifluoromethane" filename: 3.21.06_0.80_phosphorus4--trifluoromethane first: 2690 last: 2699 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.21.10 diphosphene--trifluoromethane" filename: 3.21.10_0.80_diphosphene--trifluoromethane first: 2700 last: 2709 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.22.02 phosphorine--trichloromethane" filename: 3.22.02_0.80_phosphorine--trichloromethane first: 2710 last: 2719 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.22.06 phosphine--tetrachloroethylene" filename: 3.22.06_0.80_phosphine--tetrachloroethylene first: 2720 last: 2729 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.22.10 diphosphene--tetrachloromethane" filename: 3.22.10_0.80_diphosphene--tetrachloromethane first: 2730 last: 2739 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.23.03 phosphorine--tribromomethane" filename: 3.23.03_0.80_phosphorine--tribromomethane first: 2740 last: 2749 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.23.06 phosphorus4--bromine" filename: 3.23.06_0.80_phosphorus4--bromine first: 2750 last: 2759 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.23.09 diphosphene--bromine" filename: 3.23.09_0.80_diphosphene--bromine first: 2760 last: 2769 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.24.04 phosphorine--tetraiodomethane" filename: 3.24.04_0.80_phosphorine--tetraiodomethane first: 2770 last: 2779 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.24.05 diphosphine--diiodomethane" filename: 3.24.05_0.80_diphosphine--diiodomethane first: 2780 last: 2789 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.24.10 diphosphene--iodine" filename: 3.24.10_0.80_diphosphene--iodine first: 2790 last: 2799 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.25.01 thiophene--difluoromethane" filename: 3.25.01_0.80_thiophene--difluoromethane first: 2800 last: 2809 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.25.05 dimethylsulfide--hexafluorobenzene" filename: 3.25.05_0.80_dimethylsulfide--hexafluorobenzene first: 2810 last: 2819 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.25.08 trithiane--hexafluorobenzene" filename: 3.25.08_0.80_trithiane--hexafluorobenzene first: 2820 last: 2829 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.26.03 thiophene--chloromethane" filename: 3.26.03_0.80_thiophene--chloromethane first: 2830 last: 2839 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.26.05 dithiethane--tetrachloroethylene" filename: 3.26.05_0.80_dithiethane--tetrachloroethylene first: 2840 last: 2849 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.26.12 trithiane--chlorine" filename: 3.26.12_0.80_trithiane--chlorine first: 2850 last: 2859 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.27.01 thiophene--bromomethane" filename: 3.27.01_0.80_thiophene--bromomethane first: 2860 last: 2869 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.27.08 sulfur--bromine" filename: 3.27.08_0.80_sulfur--bromine first: 2870 last: 2879 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.27.10 carbondisulfide--bromine" filename: 3.27.10_0.80_carbondisulfide--bromine first: 2880 last: 2889 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.28.04 thiophene--tetraiodomethane" filename: 3.28.04_0.80_thiophene--tetraiodomethane first: 2890 last: 2899 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.28.08 carbondisulfide--iodine" filename: 3.28.08_0.80_carbondisulfide--iodine first: 2900 last: 2909 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.28.10 dithiethane--triiodomethane" filename: 3.28.10_0.80_dithiethane--triiodomethane first: 2910 last: 2919 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.29.03 fluorine--trifluoromethane" filename: 3.29.03_0.80_fluorine--trifluoromethane first: 2920 last: 2929 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.30.01 tetrafluoromethane--tetrachloromethane" filename: 3.30.01_0.80_tetrafluoromethane--tetrachloromethane first: 2930 last: 2939 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.31.02 tetrafluoroethylene--tetrabromomethane" filename: 3.31.02_0.80_tetrafluoroethylene--tetrabromomethane first: 2940 last: 2949 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.32.02 hexafluorobenzene--iodomethane" filename: 3.32.02_0.80_hexafluorobenzene--iodomethane first: 2950 last: 2959 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.33.03 dichloromethane--tetrachloromethane" filename: 3.33.03_0.80_dichloromethane--tetrachloromethane first: 2960 last: 2969 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.34.02 chloromethane--tetrabromomethane" filename: 3.34.02_0.80_chloromethane--tetrabromomethane first: 2970 last: 2979 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.35.01 tetrachloroethylene--triiodomethane" filename: 3.35.01_0.80_tetrachloroethylene--triiodomethane first: 2980 last: 2989 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.36.01 tribromomethane--bromine" filename: 3.36.01_0.80_tribromomethane--bromine first: 2990 last: 2999 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.37.04 bromomethane--triiodomethane" filename: 3.37.04_0.80_bromomethane--triiodomethane first: 3000 last: 3009 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.38.04 iodine--diiodomethane" filename: 3.38.04_0.80_iodine--diiodomethane first: 3010 last: 3019 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.01.01 hydrogen--helium" filename: 4.01.01_0.80_hydrogen--helium first: 3020 last: 3029 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.02.01 hydrogen--neon" filename: 4.02.01_0.80_hydrogen--neon first: 3030 last: 3039 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.03.01 hydrogen--argon" filename: 4.03.01_0.80_hydrogen--argon first: 3040 last: 3049 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.04.01 hydrogen--krypton" filename: 4.04.01_0.80_hydrogen--krypton first: 3050 last: 3059 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.05.01 hydrogen--xenon" filename: 4.05.01_0.80_hydrogen--xenon first: 3060 last: 3069 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.06.01 butane--helium" filename: 4.06.01_0.80_butane--helium first: 3070 last: 3079 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.06.04 butadinene--helium" filename: 4.06.04_0.80_butadinene--helium first: 3080 last: 3089 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.06.05 toluene--helium" filename: 4.06.05_0.80_toluene--helium first: 3090 last: 3099 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.06.08 cyclohexane--helium" filename: 4.06.08_0.80_cyclohexane--helium first: 3100 last: 3109 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.06.10 neopentane--helium" filename: 4.06.10_0.80_neopentane--helium first: 3110 last: 3119 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.06.11 butadyine--helium" filename: 4.06.11_0.80_butadyine--helium first: 3120 last: 3129 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.07.02 pentane--neon" filename: 4.07.02_0.80_pentane--neon first: 3130 last: 3139 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.07.04 propene--neon" filename: 4.07.04_0.80_propene--neon first: 3140 last: 3149 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.07.05 toluene--neon" filename: 4.07.05_0.80_toluene--neon first: 3150 last: 3159 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.07.08 cyclopentane--neon" filename: 4.07.08_0.80_cyclopentane--neon first: 3160 last: 3169 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.07.09 neohexane--neon" filename: 4.07.09_0.80_neohexane--neon first: 3170 last: 3179 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.07.12 propyne--neon" filename: 4.07.12_0.80_propyne--neon first: 3180 last: 3189 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.08.01 butadinene--argon" filename: 4.08.01_0.80_butadinene--argon first: 3190 last: 3199 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.08.03 benzene--argon" filename: 4.08.03_0.80_benzene--argon first: 3200 last: 3209 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.08.06 isopentane--argon" filename: 4.08.06_0.80_isopentane--argon first: 3210 last: 3219 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.08.07 cyclopentane--argon" filename: 4.08.07_0.80_cyclopentane--argon first: 3220 last: 3229 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.08.09 neopentane--argon" filename: 4.08.09_0.80_neopentane--argon first: 3230 last: 3239 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.08.12 propyne--argon" filename: 4.08.12_0.80_propyne--argon first: 3240 last: 3249 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.09.01 23dimethylbutane--krypton" filename: 4.09.01_0.80_23dimethylbutane--krypton first: 3250 last: 3259 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.09.04 nonbornadiene--krypton" filename: 4.09.04_0.80_nonbornadiene--krypton first: 3260 last: 3269 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.09.06 naphthalene--krypton" filename: 4.09.06_0.80_naphthalene--krypton first: 3270 last: 3279 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.09.07 cyclohexane--krypton" filename: 4.09.07_0.80_cyclohexane--krypton first: 3280 last: 3289 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.09.10 neohexane--krypton" filename: 4.09.10_0.80_neohexane--krypton first: 3290 last: 3299 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - 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!ruby/object:ProtocolDataset::DataSetPlot name: "4.10.08 cyclopentadiene--xenon" filename: 4.10.08_0.80_cyclopentadiene--xenon first: 3350 last: 3359 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.10.11 ethyne--xenon" filename: 4.10.11_0.80_ethyne--xenon first: 3360 last: 3369 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.11.01 135triazine--helium" filename: 4.11.01_0.80_135triazine--helium first: 3370 last: 3379 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.11.02 hydrazine--helium" filename: 4.11.02_0.80_hydrazine--helium first: 3380 last: 3389 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.11.06 diazene--helium" filename: 4.11.06_0.80_diazene--helium first: 3390 last: 3399 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.11.08 diazomethane--helium" filename: 4.11.08_0.80_diazomethane--helium first: 3400 last: 3409 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.12.01 135triazine--neon" filename: 4.12.01_0.80_135triazine--neon first: 3410 last: 3419 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.12.02 hydrazine--neon" filename: 4.12.02_0.80_hydrazine--neon first: 3420 last: 3429 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.12.06 diazene--neon" filename: 4.12.06_0.80_diazene--neon first: 3430 last: 3439 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.12.09 diazomethane--neon" filename: 4.12.09_0.80_diazomethane--neon first: 3440 last: 3449 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.13.01 135triazine--argon" filename: 4.13.01_0.80_135triazine--argon first: 3450 last: 3459 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.13.04 methylamine--argon" filename: 4.13.04_0.80_methylamine--argon first: 3460 last: 3469 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.13.05 methylazide--argon" filename: 4.13.05_0.80_methylazide--argon first: 3470 last: 3479 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.13.09 nitrogen--argon" filename: 4.13.09_0.80_nitrogen--argon first: 3480 last: 3489 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.14.01 135triazine--krypton" filename: 4.14.01_0.80_135triazine--krypton first: 3490 last: 3499 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.14.02 ammonia--krypton" filename: 4.14.02_0.80_ammonia--krypton first: 3500 last: 3509 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.14.07 diazene--krypton" filename: 4.14.07_0.80_diazene--krypton first: 3510 last: 3519 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.14.08 nitrogen--krypton" filename: 4.14.08_0.80_nitrogen--krypton first: 3520 last: 3529 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.15.01 135triazine--xenon" filename: 4.15.01_0.80_135triazine--xenon first: 3530 last: 3539 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.15.03 methylamine--xenon" filename: 4.15.03_0.80_methylamine--xenon first: 3540 last: 3549 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.15.06 methylazide--xenon" filename: 4.15.06_0.80_methylazide--xenon first: 3550 last: 3559 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.15.08 diazomethane--xenon" filename: 4.15.08_0.80_diazomethane--xenon first: 3560 last: 3569 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.16.01 dimethylperoxide--helium" filename: 4.16.01_0.80_dimethylperoxide--helium first: 3570 last: 3579 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.16.05 carbon_dioxide--helium" filename: 4.16.05_0.80_carbon_dioxide--helium first: 3580 last: 3589 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.17.01 diacetonediperoxide--neon" filename: 4.17.01_0.80_diacetonediperoxide--neon first: 3590 last: 3599 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.17.04 acetone--neon" filename: 4.17.04_0.80_acetone--neon first: 3600 last: 3609 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.18.02 diacetonediperoxide--argon" filename: 4.18.02_0.80_diacetonediperoxide--argon first: 3610 last: 3619 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.18.04 formaldehyde--argon" filename: 4.18.04_0.80_formaldehyde--argon first: 3620 last: 3629 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.19.01 dimethylperoxide--krypton" filename: 4.19.01_0.80_dimethylperoxide--krypton first: 3630 last: 3639 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.19.05 acetone--krypton" filename: 4.19.05_0.80_acetone--krypton first: 3640 last: 3649 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.20.03 hydogenperoxide--xenon" filename: 4.20.03_0.80_hydogenperoxide--xenon first: 3650 last: 3659 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.20.04 acetone--xenon" filename: 4.20.04_0.80_acetone--xenon first: 3660 last: 3669 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.21.01 borazine--helium" filename: 4.21.01_0.80_borazine--helium first: 3670 last: 3679 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.21.04 nidopentaborane--helium" filename: 4.21.04_0.80_nidopentaborane--helium first: 3680 last: 3689 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.22.01 borazine--neon" filename: 4.22.01_0.80_borazine--neon first: 3690 last: 3699 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.22.02 diborane--neon" filename: 4.22.02_0.80_diborane--neon first: 3700 last: 3709 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.23.01 borazine--argon" filename: 4.23.01_0.80_borazine--argon first: 3710 last: 3719 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.23.04 nidopentaborane--argon" filename: 4.23.04_0.80_nidopentaborane--argon first: 3720 last: 3729 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.24.01 borazine--krypton" filename: 4.24.01_0.80_borazine--krypton first: 3730 last: 3739 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.24.04 nidopentaborane--krypton" filename: 4.24.04_0.80_nidopentaborane--krypton first: 3740 last: 3749 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.25.01 borazine--xenon" filename: 4.25.01_0.80_borazine--xenon first: 3750 last: 3759 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.25.03 arachnopentaborane--xenon" filename: 4.25.03_0.80_arachnopentaborane--xenon first: 3760 last: 3769 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.26.01 phosphorine--helium" filename: 4.26.01_0.80_phosphorine--helium first: 3770 last: 3779 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.26.03 diphosphine--helium" filename: 4.26.03_0.80_diphosphine--helium first: 3780 last: 3789 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.26.04 diphosphene--helium" filename: 4.26.04_0.80_diphosphene--helium first: 3790 last: 3799 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.27.01 phosphorine--neon" filename: 4.27.01_0.80_phosphorine--neon first: 3800 last: 3809 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.27.02 phosphine--neon" filename: 4.27.02_0.80_phosphine--neon first: 3810 last: 3819 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.27.05 diphosphene--neon" filename: 4.27.05_0.80_diphosphene--neon first: 3820 last: 3829 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.28.01 phosphorine--argon" filename: 4.28.01_0.80_phosphorine--argon first: 3830 last: 3839 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.28.04 diphosphine--argon" filename: 4.28.04_0.80_diphosphine--argon first: 3840 last: 3849 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.28.05 diphosphene--argon" filename: 4.28.05_0.80_diphosphene--argon first: 3850 last: 3859 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.29.01 phosphorine--krypton" filename: 4.29.01_0.80_phosphorine--krypton first: 3860 last: 3869 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.29.04 phosphorus4--krypton" filename: 4.29.04_0.80_phosphorus4--krypton first: 3870 last: 3879 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.29.05 diphosphene--krypton" filename: 4.29.05_0.80_diphosphene--krypton first: 3880 last: 3889 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.30.01 phosphorine--xenon" filename: 4.30.01_0.80_phosphorine--xenon first: 3890 last: 3899 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - 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!ruby/object:ProtocolDataset::DataSetPlot name: "4.32.01 thiophene--neon" filename: 4.32.01_0.80_thiophene--neon first: 3950 last: 3959 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.32.04 dimethylsulfide--neon" filename: 4.32.04_0.80_dimethylsulfide--neon first: 3960 last: 3969 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.32.07 trithiane--neon" filename: 4.32.07_0.80_trithiane--neon first: 3970 last: 3979 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.33.01 thiophene--argon" filename: 4.33.01_0.80_thiophene--argon first: 3980 last: 3989 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.33.02 dimethyldisulfide--argon" filename: 4.33.02_0.80_dimethyldisulfide--argon first: 3990 last: 3999 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - 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!ruby/object:ProtocolDataset::DataSetPlot name: "4.54.01 triiodomethane--krypton" filename: 4.54.01_0.80_triiodomethane--krypton first: 4250 last: 4259 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.55.03 diiodomethane--xenon" filename: 4.55.03_0.80_diiodomethane--xenon first: 4260 last: 4269 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.56.01 helium--helium" filename: 4.56.01_0.80_helium--helium first: 4270 last: 4279 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.57.01 helium--neon" filename: 4.57.01_0.80_helium--neon first: 4280 last: 4289 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.58.01 helium--argon" filename: 4.58.01_0.80_helium--argon first: 4290 last: 4299 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.59.01 helium--krypton" filename: 4.59.01_0.80_helium--krypton first: 4300 last: 4309 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.60.01 helium--xenon" filename: 4.60.01_0.80_helium--xenon first: 4310 last: 4319 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.61.01 neon--neon" filename: 4.61.01_0.80_neon--neon first: 4320 last: 4329 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.62.01 neon--argon" filename: 4.62.01_0.80_neon--argon first: 4330 last: 4339 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.63.01 neon--krypton" filename: 4.63.01_0.80_neon--krypton first: 4340 last: 4349 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.64.01 neon--xenon" filename: 4.64.01_0.80_neon--xenon first: 4350 last: 4359 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.65.01 argon--argon" filename: 4.65.01_0.80_argon--argon first: 4360 last: 4369 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.66.01 argon--krypton" filename: 4.66.01_0.80_argon--krypton first: 4370 last: 4379 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.67.01 argon--xenon" filename: 4.67.01_0.80_argon--xenon first: 4380 last: 4389 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.68.01 krypton--krypton" filename: 4.68.01_0.80_krypton--krypton first: 4390 last: 4399 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.69.01 krypton--xenon" filename: 4.69.01_0.80_krypton--xenon first: 4400 last: 4409 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.70.01 xenon--xenon" filename: 4.70.01_0.80_xenon--xenon first: 4410 last: 4419 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] #=============================================================================== # Alternative data #=============================================================================== alternative_reference: # The following values are the components of the benchmark calculations # Calculated in Turbomole, with RI in correlation part, CP-corrected # HF energies "HF/aDZ": - [ 0.6690, 0.3953, 0.2282, 0.1277, 0.0684, 0.0340, 0.0145, -0.0047, -0.0049, -0.0014 ] - [ 1.8552, 1.1460, 0.6954, 0.4130, 0.2387, 0.1326, 0.0690, -0.0021, -0.0115, -0.0038 ] - [ 3.2943, 2.0907, 1.2856, 0.7565, 0.4154, 0.2000, 0.0676, -0.0775, -0.0711, -0.0217 ] - [ 4.6363, 2.8841, 1.7474, 1.0209, 0.5639, 0.2816, 0.1108, -0.0747, -0.0762, -0.0243 ] - [ 2.3355, 1.6032, 1.0923, 0.7390, 0.4966, 0.3317, 0.2203, 0.0628, 0.0076, 0.0005 ] - [ 1.8374, 1.1323, 0.6857, 0.4067, 0.2347, 0.1303, 0.0677, -0.0024, -0.0118, -0.0041 ] - [ 2.5667, 1.5600, 0.9216, 0.5232, 0.2789, 0.1318, 0.0453, -0.0435, -0.0391, -0.0127 ] - [ 4.1936, 2.5228, 1.4763, 0.8323, 0.4431, 0.2128, 0.0801, -0.0499, -0.0437, -0.0135 ] - [ 1.6806, 1.0005, 0.5876, 0.3396, 0.1920, 0.1049, 0.0542, 0.0002, -0.0064, -0.0022 ] - [ 2.8465, 1.7012, 0.9662, 0.5025, 0.2153, 0.0414, -0.0601, -0.1519, -0.1092, -0.0350 ] - [ 3.8365, 2.3962, 1.4722, 0.8858, 0.5179, 0.2901, 0.1514, -0.0064, -0.0285, -0.0110 ] - [ 2.4852, 1.5698, 0.9640, 0.5691, 0.3163, 0.1576, 0.0603, -0.0481, -0.0516, -0.0217 ] - [ 21.5510, 14.2011, 9.3366, 6.1381, 4.0458, 2.6821, 1.7958, 0.6067, 0.1951, 0.0748 ] - [ 12.2788, 8.1755, 5.4123, 3.5619, 2.3291, 1.5114, 0.9711, 0.2308, -0.0060, -0.0108 ] - [ 6.5538, 4.3915, 2.9213, 1.9282, 1.2616, 0.8167, 0.5217, 0.1178, -0.0087, -0.0090 ] - [ 9.4910, 5.9357, 3.5983, 2.0837, 1.1186, 0.5156, 0.1479, -0.2503, -0.2288, -0.0804 ] - [ 16.6945, 10.6821, 6.7438, 4.1938, 2.5607, 1.5250, 0.8745, 0.0722, -0.1107, -0.0872 ] - [ 8.8471, 5.8505, 3.8346, 2.4909, 1.6024, 1.0188, 0.6376, 0.1270, -0.0254, -0.0189 ] - [ 10.0262, 6.7852, 4.5571, 3.0350, 2.0014, 1.3035, 0.8347, 0.1769, -0.0397, -0.0324 ] - [ 18.8417, 12.1595, 7.7419, 4.8458, 2.9605, 1.7410, 0.9577, -0.0450, -0.2597, -0.1192 ] - [ 11.8222, 8.0904, 5.5116, 3.7388, 2.5256, 1.6988, 1.1372, 0.3294, 0.0335, -0.0011 ] - [ 13.1468, 9.2088, 6.4188, 4.4541, 3.0781, 2.1191, 1.4542, 0.4643, 0.0726, 0.0069 ] - [ 13.5019, 9.1082, 6.0936, 4.0411, 2.6538, 1.7225, 1.1012, 0.2410, -0.0310, -0.0214 ] - [ 9.2927, 6.4771, 4.4959, 3.1087, 2.1420, 1.4709, 1.0069, 0.3179, 0.0460, 0.0031 ] - [ 10.9031, 7.8285, 5.6083, 4.0088, 2.8589, 2.0340, 1.4434, 0.5088, 0.0896, 0.0071 ] - [ 6.1999, 4.3379, 3.0201, 2.0925, 1.4431, 0.9906, 0.6769, 0.2102, 0.0275, 0.0008 ] - [ 7.5169, 5.4483, 3.9277, 2.8176, 2.0123, 1.4315, 1.0153, 0.3610, 0.0739, 0.0119 ] - [ 13.5849, 8.7565, 5.5758, 3.5003, 2.1583, 1.2977, 0.7502, 0.0601, -0.0894, -0.0338 ] - [ 9.3608, 6.6952, 4.7717, 3.3894, 2.3995, 1.6931, 1.1911, 0.4091, 0.0715, 0.0079 ] - [ 10.6157, 7.0938, 4.7114, 3.1096, 2.0388, 1.3264, 0.8546, 0.2073, -0.0007, -0.0078 ] - [ 9.5540, 6.4528, 4.3058, 2.8326, 1.8306, 1.1550, 0.7037, 0.0853, -0.0856, -0.0398 ] - [ 8.6968, 5.5467, 3.4626, 2.0998, 1.2187, 0.6559, 0.3012, -0.1272, -0.1829, -0.0870 ] - [ 4.5701, 2.5400, 1.2295, 0.4028, -0.1020, -0.3956, -0.5536, -0.6384, -0.4594, -0.1952 ] - [ 13.0851, 8.2303, 5.1177, 3.1407, 1.8962, 1.1200, 0.6407, 0.0699, -0.0415, -0.0127 ] - [ 7.6014, 4.3672, 2.2876, 0.9827, 0.1898, -0.2706, -0.5194, -0.6660, -0.4271, -0.1328 ] - [ 9.4320, 5.5236, 3.0148, 1.4351, 0.4633, -0.1165, -0.4472, -0.7191, -0.5399, -0.2390 ] - [ 6.5872, 4.3369, 2.8108, 1.7827, 1.0959, 0.6417, 0.3451, -0.0381, -0.1126, -0.0478 ] - [ 4.5607, 2.8901, 1.7902, 1.0749, 0.6161, 0.3268, 0.1481, -0.0552, -0.0671, -0.0214 ] - [ 10.4405, 6.5051, 4.0003, 2.4218, 1.4366, 0.8277, 0.4554, 0.0231, -0.0472, -0.0133 ] - [ 6.3168, 4.3657, 2.9757, 1.9947, 1.3091, 0.8348, 0.5107, 0.0537, -0.0701, -0.0242 ] - [ 5.9828, 4.2214, 2.9691, 2.0819, 1.4554, 1.0144, 0.7051, 0.2355, 0.0487, 0.0253 ] - 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[ 5.9497, 3.8320, 2.4499, 1.5553, 0.9804, 0.6133, 0.3803, 0.0843, 0.0031, -0.0012 ] - [ 4.6130, 2.6983, 1.5633, 0.8959, 0.5069, 0.2822, 0.1536, 0.0165, -0.0067, -0.0025 ] - [ 7.0521, 4.0999, 2.2765, 1.1716, 0.5164, 0.1375, -0.0743, -0.2595, -0.2003, -0.0891 ] - [ 9.5967, 6.2668, 4.0391, 2.5610, 1.5887, 0.9550, 0.5463, 0.0241, -0.0893, -0.0402 ] - [ 14.6270, 9.1565, 5.4552, 2.9866, 1.3678, 0.3286, -0.3197, -1.0268, -0.8893, -0.3956 ] - [ 7.4475, 4.5416, 2.6813, 1.5124, 0.7927, 0.3602, 0.1085, -0.1349, -0.1030, -0.0261 ] - [ 5.8867, 4.0082, 2.6977, 1.7904, 1.1671, 0.7426, 0.4564, 0.0607, -0.0476, -0.0185 ] - [ 11.0043, 7.1989, 4.6481, 2.9496, 1.8258, 1.0872, 0.6053, -0.0285, -0.1772, -0.0950 ] - [ 8.6858, 5.6332, 3.6132, 2.2863, 1.4211, 0.8610, 0.5015, 0.0430, -0.0599, -0.0242 ] - [ 7.4184, 4.4748, 2.5360, 1.2819, 0.4882, -0.0001, -0.2883, -0.5481, -0.4010, -0.1379 ] - [ 9.0818, 6.0374, 3.9980, 2.6348, 1.7264, 1.1235, 0.7252, 0.1820, 0.0087, -0.0037 ] - [ 10.1733, 6.2010, 3.6752, 2.0878, 1.1023, 0.4993, 0.1376, -0.2462, -0.2223, -0.0849 ] - 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[ 1.1171, ~, ~, ~, 0.1297, ~, ~, ~, ~, ~ ] - [ 2.0801, ~, ~, ~, 0.3416, ~, ~, ~, ~, ~ ] - [ 5.4760, ~, ~, ~, 0.8711, ~, ~, ~, ~, ~ ] - [ 12.0352, ~, ~, ~, 1.4842, ~, ~, ~, ~, ~ ] - [ 9.0306, ~, ~, ~, 1.4082, ~, ~, ~, ~, ~ ] - [ 0.2683, 0.1372, 0.0698, 0.0354, 0.0178, 0.0090, 0.0045, 0.0005, 0.0000, 0.0000 ] - [ 0.5019, 0.2525, 0.1266, 0.0632, 0.0315, 0.0156, 0.0077, 0.0009, 0.0000, 0.0000 ] - [ 0.8463, 0.4307, 0.2183, 0.1102, 0.0555, 0.0278, 0.0139, 0.0017, 0.0001, 0.0000 ] - [ 0.8676, 0.4422, 0.2244, 0.1135, 0.0572, 0.0288, 0.0144, 0.0018, 0.0001, 0.0000 ] - [ 0.8999, 0.4584, 0.2324, 0.1174, 0.0591, 0.0296, 0.0148, 0.0018, 0.0001, 0.0000 ] - [ 1.0301, 0.5052, 0.2475, 0.1210, 0.0591, 0.0288, 0.0140, 0.0016, 0.0000, 0.0000 ] - [ 1.7849, 0.8957, 0.4481, 0.2235, 0.1112, 0.0552, 0.0273, 0.0033, 0.0001, -0.0000 ] - [ 2.1820, 1.1139, 0.5668, 0.2875, 0.1455, 0.0734, 0.0370, 0.0047, 0.0001, 0.0000 ] - [ 2.3329, 1.2001, 0.6149, 0.3140, 0.1598, 0.0812, 0.0411, 0.0053, 0.0002, 0.0000 ] - [ 3.9991, 2.0575, 1.0515, 0.5342, 0.2699, 0.1357, 0.0679, 0.0083, 0.0002, 0.0000 ] - [ 4.7360, 2.4594, 1.2681, 0.6496, 0.3309, 0.1676, 0.0845, 0.0106, 0.0003, 0.0000 ] - [ 5.6055, 2.9405, 1.5302, 0.7907, 0.4060, 0.2072, 0.1052, 0.0134, 0.0004, 0.0000 ] - [ 5.4981, 2.8703, 1.4866, 0.7645, 0.3905, 0.1984, 0.1002, 0.0126, 0.0004, 0.0000 ] - [ 6.7576, 3.5647, 1.8638, 0.9666, 0.4977, 0.2545, 0.1294, 0.0165, 0.0005, 0.0000 ] - [ 7.7969, 4.1227, 2.1582, 1.1194, 0.5758, 0.2940, 0.1490, 0.0188, 0.0005, 0.0000 ] # MP2 correlation energies "corr_MP2/aDZ": - [ -0.3225, -0.2480, -0.1909, -0.1472, -0.1138, -0.0884, -0.0689, -0.0338, -0.0117, -0.0022 ] - [ -1.1762, -0.9430, -0.7574, -0.6097, -0.4919, -0.3980, -0.3230, -0.1766, -0.0706, -0.0162 ] - [ -2.4365, -1.9571, -1.5712, -1.2614, -1.0136, -0.8155, -0.6573, -0.3499, -0.1323, -0.0263 ] - [ -3.8940, -3.1453, -2.5378, -2.0467, -1.6510, -1.3329, -1.0775, -0.5769, -0.2182, -0.0424 ] - [ -1.8425, -1.5269, -1.2646, -1.0472, -0.8675, -0.7192, -0.5970, -0.3457, -0.1475, -0.0350 ] - [ -1.1568, -0.9248, -0.7410, -0.5952, -0.4794, -0.3873, -0.3139, -0.1711, -0.0683, -0.0157 ] - [ -1.7256, -1.3590, -1.0705, -0.8438, -0.6659, -0.5265, -0.4174, -0.2126, -0.0763, -0.0145 ] - [ -3.2379, -2.5602, -2.0213, -1.5953, -1.2600, -0.9969, -0.7908, -0.4029, -0.1431, -0.0258 ] - [ -0.8770, -0.6772, -0.5249, -0.4081, -0.3184, -0.2494, -0.1963, -0.0989, -0.0359, -0.0072 ] - [ -1.9778, -1.6302, -1.3480, -1.1177, -0.9291, -0.7739, -0.6459, -0.3803, -0.1652, -0.0388 ] - [ -2.5039, -2.0046, -1.6030, -1.2809, -1.0236, -0.8184, -0.6553, -0.3418, -0.1256, -0.0239 ] - [ -1.7752, -1.4488, -1.1809, -0.9619, -0.7833, -0.6382, -0.5206, -0.2862, -0.1130, -0.0235 ] - [ -21.3583, -17.4734, -14.3209, -11.7586, -9.6736, -7.9749, -6.5896, -3.7778, -1.5983, -0.3764 ] - [ -11.3665, -9.4695, -7.8980, -6.5950, -5.5141, -4.6173, -3.8729, -2.3149, -1.0365, -0.2632 ] - [ -5.4715, -4.5583, -3.8019, -3.1752, -2.6557, -2.2250, -1.8679, -1.1212, -0.5077, -0.1322 ] - [ -8.2083, -6.6799, -5.4397, -4.4338, -3.6180, -2.9566, -2.4204, -1.3465, -0.5402, -0.1158 ] - [ -16.7517, -13.6740, -11.1747, -9.1456, -7.4976, -6.1585, -5.0694, -2.8708, -1.1815, -0.2481 ] - [ -7.5636, -6.1249, -4.9604, -4.0192, -3.2593, -2.6465, -2.1527, -1.1765, -0.4620, -0.0969 ] - [ -9.2030, -7.6671, -6.3923, -5.3347, -4.4576, -3.7306, -3.1279, -1.8697, -0.8402, -0.2152 ] - [ -18.6584, -15.2155, -12.4289, -10.1706, -8.3376, -6.8478, -5.6353, -3.1836, -1.3011, -0.2782 ] - [ -11.5331, -9.6551, -8.0939, -6.7956, -5.7152, -4.8154, -4.0653, -2.4796, -1.1485, -0.3089 ] - [ -12.0910, -10.2076, -8.6197, -7.2831, -6.1598, -5.2167, -4.4251, -2.7347, -1.2923, -0.3589 ] - [ -13.5947, -11.3642, -9.5088, -7.9654, -6.6816, -5.6138, -4.7255, -2.8569, -1.3055, -0.3436 ] - [ -8.6645, -7.3071, -6.1652, -5.2052, -4.3988, -3.7217, -3.1535, -1.9403, -0.9065, -0.2441 ] - [ -10.5745, -8.9951, -7.6568, -6.5236, -5.5643, -4.7524, -4.0652, -2.5718, -1.2519, -0.3579 ] - [ -5.3955, -4.5351, -3.8147, -3.2115, -2.7065, -2.2838, -1.9299, -1.1777, -0.5427, -0.1425 ] - [ -6.5187, -5.5474, -4.7234, -4.0251, -3.4336, -2.9325, -2.5080, -1.5845, -0.7692, -0.2198 ] - [ -11.8373, -9.6421, -7.8658, -6.4274, -5.2622, -4.3179, -3.5523, -2.0137, -0.8404, -0.1960 ] - [ -8.6950, -7.3837, -6.2747, -5.3371, -4.5447, -3.8750, -3.3089, -2.0825, -1.0061, -0.2849 ] - [ -9.5792, -7.9611, -6.6236, -5.5175, -4.6026, -3.8457, -3.2195, -1.9150, -0.8543, -0.2190 ] - [ -8.6815, -7.2419, -6.0428, -5.0448, -4.2149, -3.5255, -2.9532, -1.7572, -0.7808, -0.1951 ] - [ -7.6159, -6.1676, -4.9990, -4.0563, -3.2962, -2.6830, -2.1881, -1.2040, -0.4727, -0.0947 ] - [ -3.6270, -2.9267, -2.3639, -1.9105, -1.5449, -1.2499, -1.0120, -0.5412, -0.1984, -0.0310 ] - [ -10.9041, -8.8630, -7.2082, -5.8685, -4.7854, -3.9104, -3.2037, -1.7971, -0.7437, -0.1741 ] - [ -5.6761, -4.5972, -3.7293, -3.0303, -2.4667, -2.0119, -1.6445, -0.9122, -0.3666, -0.0815 ] - [ -8.1981, -6.6137, -5.3335, -4.3008, -3.4689, -2.8003, -2.2637, -1.2120, -0.4537, -0.0766 ] - [ -5.2500, -4.4290, -3.7429, -3.1679, -2.6849, -2.2787, -1.9369, -1.2019, -0.5673, -0.1544 ] - [ -3.4031, -2.8084, -2.3208, -1.9204, -1.5913, -1.3208, -1.0983, -0.6407, -0.2776, -0.0683 ] - [ -8.8517, -7.1858, -5.8435, -4.7609, -3.8871, -3.1813, -2.6108, -1.4720, -0.6137, -0.1464 ] - [ -5.9359, -5.0583, -4.3127, -3.6784, -3.1387, -2.6795, -2.2890, -1.4351, -0.6802, -0.1822 ] - [ -5.8996, -5.0016, -4.2507, -3.6213, -3.0922, -2.6463, -2.2696, -1.4496, -0.7165, -0.2067 ] - [ -9.2726, -7.0455, -5.3638, -4.0946, -3.1355, -2.4100, -1.8609, -0.8906, -0.3031, -0.0549 ] - [ -9.0324, -7.6037, -6.4073, -5.4051, -4.5656, -3.8620, -3.2724, -2.0153, -0.9457, -0.2590 ] - [ -10.6430, -8.5211, -6.8238, -5.4680, -4.3859, -3.5226, -2.8339, -1.4969, -0.5574, -0.1060 ] - [ -32.6943, -25.7970, -20.3874, -16.1429, -12.8109, -10.1939, -8.1374, -4.2441, -1.5979, -0.3313 ] - [ -11.9238, -9.7268, -7.9450, -6.4989, -5.3255, -4.3733, -3.6004, -2.0473, -0.8622, -0.2054 ] - [ -10.0552, -8.1792, -6.6618, -5.4343, -4.4415, -3.6385, -2.9886, -1.6891, -0.7063, -0.1675 ] - [ -13.6629, -10.8697, -8.6285, -6.8457, -5.4351, -4.3226, -3.4468, -1.7886, -0.6660, -0.1344 ] - [ -4.3411, -3.6409, -3.0540, -2.5622, -2.1502, -1.8054, -1.5172, -0.9079, -0.4034, -0.0998 ] - [ -13.4590, -10.7974, -8.6832, -7.0009, -5.6592, -4.5861, -3.7258, -2.0285, -0.7779, -0.1459 ] - [ -11.0571, -8.9267, -7.2087, -5.8246, -4.7103, -3.8138, -3.0926, -1.6703, -0.6351, -0.1185 ] - [ -11.9644, -9.7302, -7.9244, -6.4632, -5.2799, -4.3204, -3.5416, -1.9755, -0.7874, -0.1590 ] - [ -9.1993, -7.4123, -5.9752, -4.8209, -3.8941, -3.1502, -2.5529, -1.3780, -0.5269, -0.1029 ] - [ -4.4769, -3.5913, -2.8864, -2.3246, -1.8766, -1.5189, -1.2329, -0.6732, -0.2685, -0.0597 ] - [ -2.8006, -2.1575, -1.6725, -1.3044, -1.0230, -0.8066, -0.6393, -0.3294, -0.1249, -0.0272 ] - [ -5.2253, -4.0996, -3.2230, -2.5395, -2.0058, -1.5890, -1.2625, -0.6466, -0.2286, -0.0358 ] - [ -8.6134, -7.1315, -5.9144, -4.9129, -4.0877, -3.4074, -2.8462, -1.6842, -0.7476, -0.1905 ] - [ -14.8996, -12.3565, -10.2473, -8.5000, -7.0539, -5.8582, -4.8702, -2.8233, -1.1872, -0.2551 ] - [ -5.1883, -4.2005, -3.4003, -2.7532, -2.2307, -1.8096, -1.4705, -0.8014, -0.3144, -0.0673 ] - [ -5.4017, -4.5637, -3.8582, -3.2647, -2.7653, -2.3453, -1.9921, -1.2342, -0.5821, -0.1585 ] - [ -10.2710, -8.4281, -6.9250, -5.6976, -4.6945, -3.8740, -3.2026, -1.8321, -0.7616, -0.1666 ] - [ -7.5623, -6.3463, -5.3315, -4.4836, -3.7749, -3.1827, -2.6878, -1.6395, -0.7576, -0.2025 ] - [ -6.4129, -5.4693, -4.6734, -3.9981, -3.4225, -2.9306, -2.5100, -1.5825, -0.7518, -0.1994 ] - [ -8.3325, -6.8156, -5.5754, -4.5618, -3.7343, -3.0597, -2.5103, -1.4041, -0.5670, -0.1213 ] - [ -7.2318, -5.9780, -4.9658, -4.1409, -3.4639, -2.9057, -2.4440, -1.4790, -0.6812, -0.1824 ] - [ -5.3351, -4.3018, -3.4683, -2.7970, -2.2576, -1.8247, -1.4777, -0.7986, -0.3104, -0.0660 ] - [ -7.7165, -6.1976, -4.9720, -3.9845, -3.1904, -2.5535, -2.0442, -1.0590, -0.3820, -0.0684 ] - [ -9.8290, -8.0825, -6.6513, -5.4780, -4.5164, -3.7285, -3.0830, -1.7661, -0.7406, -0.1694 ] - [ -8.6365, -7.0128, -5.7023, -4.6434, -3.7874, -3.0950, -2.5346, -1.4134, -0.5689, -0.1226 ] - [ -6.8977, -5.5544, -4.4815, -3.6224, -2.9333, -2.3803, -1.9362, -1.0609, -0.4182, -0.0877 ] - [ -20.1129, -16.3088, -13.2382, -10.7588, -8.7566, -7.1394, -5.8329, -3.2310, -1.2940, -0.2775 ] - [ -18.8609, -15.4930, -12.7413, -10.4951, -8.6622, -7.1663, -5.9445, -3.4557, -1.5059, -0.3815 ] - 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[ -3.6752, ~, ~, ~, -1.2789, ~, ~, ~, ~, ~ ] - [ -3.8730, ~, ~, ~, -1.4489, ~, ~, ~, ~, ~ ] - [ -1.7291, ~, ~, ~, -0.6069, ~, ~, ~, ~, ~ ] - [ -5.3596, ~, ~, ~, -2.0876, ~, ~, ~, ~, ~ ] - [ -7.2150, ~, ~, ~, -2.5445, ~, ~, ~, ~, ~ ] - [ -12.3373, ~, ~, ~, -4.1727, ~, ~, ~, ~, ~ ] - [ -5.5915, ~, ~, ~, -2.1230, ~, ~, ~, ~, ~ ] - [ -5.2944, ~, ~, ~, -2.0150, ~, ~, ~, ~, ~ ] - [ -6.2154, ~, ~, ~, -1.8354, ~, ~, ~, ~, ~ ] - [ -7.3711, ~, ~, ~, -2.5742, ~, ~, ~, ~, ~ ] - [ -14.2515, ~, ~, ~, -4.2899, ~, ~, ~, ~, ~ ] - [ -9.8010, ~, ~, ~, -3.5470, ~, ~, ~, ~, ~ ] - [ -6.8882, ~, ~, ~, -2.5238, ~, ~, ~, ~, ~ ] - [ -10.7564, ~, ~, ~, -3.8163, ~, ~, ~, ~, ~ ] - [ -4.5725, ~, ~, ~, -1.3267, ~, ~, ~, ~, ~ ] - [ -1.5701, ~, ~, ~, -0.4723, ~, ~, ~, ~, ~ ] - [ -0.5708, ~, ~, ~, -0.2119, ~, ~, ~, ~, ~ ] - [ -0.5670, ~, ~, ~, -0.1286, ~, ~, ~, ~, ~ ] - [ -1.0974, ~, ~, ~, -0.3171, ~, ~, ~, ~, ~ ] - [ -2.9395, ~, ~, ~, -0.8839, ~, ~, ~, ~, ~ ] - [ -1.0060, ~, ~, ~, -0.3867, ~, ~, ~, ~, ~ ] - [ -0.6026, ~, ~, ~, -0.2234, ~, ~, ~, ~, ~ ] - [ -1.5419, -1.1634, -0.8852, -0.6789, -0.5242, -0.4075, -0.3189, -0.1594, -0.0576, -0.0114 ] - [ -7.7461, ~, ~, ~, -2.2817, ~, ~, ~, ~, ~ ] - [ -2.5289, ~, ~, ~, -0.8033, ~, ~, ~, ~, ~ ] - [ -5.3486, ~, ~, ~, -1.8129, ~, ~, ~, ~, ~ ] - [ -2.5633, ~, ~, ~, -0.6285, ~, ~, ~, ~, ~ ] - [ -9.8767, ~, ~, ~, -2.8942, ~, ~, ~, ~, ~ ] - [ -3.0461, ~, ~, ~, -0.9111, ~, ~, ~, ~, ~ ] - [ -4.0882, ~, ~, ~, -1.4448, ~, ~, ~, ~, ~ ] - [ -3.1309, ~, ~, ~, -0.7625, ~, ~, ~, ~, ~ ] - [ -12.5689, ~, ~, ~, -3.6801, ~, ~, ~, ~, ~ ] - [ -5.6904, ~, ~, ~, -1.9214, ~, ~, ~, ~, ~ ] - [ -8.9592, ~, ~, ~, -2.9510, ~, ~, ~, ~, ~ ] - [ -8.0635, ~, ~, ~, -2.3271, ~, ~, ~, ~, ~ ] - [ -0.5689, ~, ~, ~, -0.1822, ~, ~, ~, ~, ~ ] - [ -0.6292, ~, ~, ~, -0.1952, ~, ~, ~, ~, ~ ] - [ -1.2923, ~, ~, ~, -0.5603, ~, ~, ~, ~, ~ ] - [ -1.6729, ~, ~, ~, -0.6081, ~, ~, ~, ~, ~ ] - [ -4.1542, ~, ~, ~, -1.6668, ~, ~, ~, ~, ~ ] - [ -2.9690, ~, ~, ~, -0.8957, ~, ~, ~, ~, ~ ] - [ -6.2070, ~, ~, ~, -2.2052, ~, ~, ~, ~, ~ ] - [ -6.3817, ~, ~, ~, -2.1624, ~, ~, ~, ~, ~ ] - [ -4.8765, ~, ~, ~, -1.7619, ~, ~, ~, ~, ~ ] - [ -8.3531, ~, ~, ~, -2.7843, ~, ~, ~, ~, ~ ] - [ -0.2394, ~, ~, ~, -0.0871, ~, ~, ~, ~, ~ ] - [ -0.6485, ~, ~, ~, -0.2255, ~, ~, ~, ~, ~ ] - [ -1.9300, ~, ~, ~, -0.6327, ~, ~, ~, ~, ~ ] - [ -1.1015, ~, ~, ~, -0.3694, ~, ~, ~, ~, ~ ] - [ -6.0479, ~, ~, ~, -1.9082, ~, ~, ~, ~, ~ ] - [ -4.5316, -3.4562, -2.6413, -2.0244, -1.5575, -1.2040, -0.9360, -0.4575, -0.1601, -0.0303 ] - [ -7.9950, ~, ~, ~, -2.5013, ~, ~, ~, ~, ~ ] - [ -5.9772, ~, ~, ~, -2.0288, ~, ~, ~, ~, ~ ] - [ -10.5788, ~, ~, ~, -3.2920, ~, ~, ~, ~, ~ ] - [ -9.4721, ~, ~, ~, -3.5154, ~, ~, ~, ~, ~ ] - [ -0.5931, ~, ~, ~, -0.2189, ~, ~, ~, ~, ~ ] - [ -0.7478, ~, ~, ~, -0.2757, ~, ~, ~, ~, ~ ] - [ -0.4302, ~, ~, ~, -0.1342, ~, ~, ~, ~, ~ ] - [ -2.9720, ~, ~, ~, -0.9136, ~, ~, ~, ~, ~ ] - [ -1.1349, ~, ~, ~, -0.3699, ~, ~, ~, ~, ~ ] - [ -1.0278, ~, ~, ~, -0.3557, ~, ~, ~, ~, ~ ] - [ -8.7097, ~, ~, ~, -2.7039, ~, ~, ~, ~, ~ ] - [ -4.7838, ~, ~, ~, -1.7415, ~, ~, ~, ~, ~ ] - [ -4.1468, ~, ~, ~, -1.5528, ~, ~, ~, ~, ~ ] - [ -11.2731, ~, ~, ~, -3.5103, ~, ~, ~, ~, ~ ] - [ -9.4351, ~, ~, ~, -3.0345, ~, ~, ~, ~, ~ ] - [ -5.2238, ~, ~, ~, -1.7738, ~, ~, ~, ~, ~ ] - [ -14.7730, ~, ~, ~, -4.6302, ~, ~, ~, ~, ~ ] - [ -5.7697, ~, ~, ~, -1.7736, ~, ~, ~, ~, ~ ] - [ -7.3393, ~, ~, ~, -2.4890, ~, ~, ~, ~, ~ ] - [ -1.6962, ~, ~, ~, -0.5202, ~, ~, ~, ~, ~ ] - [ -0.4527, ~, ~, ~, -0.1248, ~, ~, ~, ~, ~ ] - [ -0.9570, ~, ~, ~, -0.2884, ~, ~, ~, ~, ~ ] - [ -2.7531, ~, ~, ~, -0.8194, ~, ~, ~, ~, ~ ] - [ -1.0459, ~, ~, ~, -0.2683, ~, ~, ~, ~, ~ ] - [ -1.5852, ~, ~, ~, -0.6596, ~, ~, ~, ~, ~ ] - [ -8.1417, ~, ~, ~, -2.4314, ~, ~, ~, ~, ~ ] - [ -3.8767, ~, ~, ~, -1.4243, ~, ~, ~, ~, ~ ] - [ -5.5829, ~, ~, ~, -1.7251, ~, ~, ~, ~, ~ ] - [ -10.4309, ~, ~, ~, -3.1275, ~, ~, ~, ~, ~ ] - [ -6.6824, ~, ~, ~, -2.5434, ~, ~, ~, ~, ~ ] - [ -7.2700, ~, ~, ~, -2.6375, ~, ~, ~, ~, ~ ] - [ -13.8056, ~, ~, ~, -4.1852, ~, ~, ~, ~, ~ ] - [ -9.2056, ~, ~, ~, -3.4424, ~, ~, ~, ~, ~ ] - [ -9.8195, ~, ~, ~, -3.4877, ~, ~, ~, ~, ~ ] - [ -1.6937, ~, ~, ~, -0.5187, ~, ~, ~, ~, ~ ] - [ -1.6719, ~, ~, ~, -0.5397, ~, ~, ~, ~, ~ ] - [ -4.7846, ~, ~, ~, -1.3771, ~, ~, ~, ~, ~ ] - [ -2.2984, ~, ~, ~, -0.6062, ~, ~, ~, ~, ~ ] - [ -2.9717, ~, ~, ~, -0.7596, ~, ~, ~, ~, ~ ] - [ -0.7839, ~, ~, ~, -0.3104, ~, ~, ~, ~, ~ ] - [ -1.4801, ~, ~, ~, -0.5950, ~, ~, ~, ~, ~ ] - [ -4.4005, ~, ~, ~, -1.2205, ~, ~, ~, ~, ~ ] - [ -8.0631, ~, ~, ~, -2.4430, ~, ~, ~, ~, ~ ] - [ -7.9644, ~, ~, ~, -2.9184, ~, ~, ~, ~, ~ ] - [ -0.4431, ~, ~, ~, -0.1140, ~, ~, ~, ~, ~ ] - [ -1.6342, ~, ~, ~, -0.6809, ~, ~, ~, ~, ~ ] - [ -4.9618, ~, ~, ~, -1.9597, ~, ~, ~, ~, ~ ] - [ -4.9164, ~, ~, ~, -1.3250, ~, ~, ~, ~, ~ ] - [ -8.4601, ~, ~, ~, -2.3399, ~, ~, ~, ~, ~ ] - [ -0.8788, ~, ~, ~, -0.2714, ~, ~, ~, ~, ~ ] - [ -1.7196, ~, ~, ~, -0.7490, ~, ~, ~, ~, ~ ] - [ -5.5949, ~, ~, ~, -2.3236, ~, ~, ~, ~, ~ ] - [ -11.2450, ~, ~, ~, -3.6633, ~, ~, ~, ~, ~ ] - [ -9.8082, ~, ~, ~, -3.9533, ~, ~, ~, ~, ~ ] - [ -0.1237, -0.0862, -0.0606, -0.0431, -0.0310, -0.0226, -0.0167, -0.0073, -0.0023, -0.0004 ] - [ -0.2081, -0.1489, -0.1074, -0.0782, -0.0574, -0.0426, -0.0319, -0.0142, -0.0044, -0.0007 ] - [ -0.4296, -0.2965, -0.2069, -0.1462, -0.1046, -0.0758, -0.0557, -0.0239, -0.0073, -0.0012 ] - [ -0.4808, -0.3272, -0.2255, -0.1574, -0.1114, -0.0800, -0.0583, -0.0246, -0.0075, -0.0012 ] - [ -0.5204, -0.3498, -0.2381, -0.1645, -0.1154, -0.0822, -0.0595, -0.0247, -0.0074, -0.0012 ] - [ -0.3548, -0.2641, -0.1967, -0.1470, -0.1102, -0.0830, -0.0629, -0.0284, -0.0088, -0.0014 ] - [ -0.8685, -0.6087, -0.4308, -0.3080, -0.2225, -0.1625, -0.1200, -0.0516, -0.0156, -0.0025 ] - [ -1.1133, -0.7706, -0.5394, -0.3819, -0.2734, -0.1980, -0.1450, -0.0612, -0.0183, -0.0029 ] - [ -1.2861, -0.8818, -0.6101, -0.4270, -0.3026, -0.2173, -0.1580, -0.0656, -0.0194, -0.0031 ] - [ -2.3546, -1.6485, -1.1644, -0.8301, -0.5974, -0.4343, -0.3190, -0.1352, -0.0403, -0.0065 ] - [ -2.9494, -2.0600, -1.4512, -1.0320, -0.7410, -0.5373, -0.3936, -0.1655, -0.0490, -0.0078 ] - [ -3.6305, -2.5378, -1.7847, -1.2652, -0.9054, -0.6547, -0.4785, -0.1998, -0.0586, -0.0093 ] - [ -3.6483, -2.5462, -1.7917, -1.2726, -0.9127, -0.6611, -0.4837, -0.2025, -0.0598, -0.0095 ] - [ -4.6003, -3.2213, -2.2684, -1.6099, -1.1530, -0.8341, -0.6097, -0.2544, -0.0744, -0.0118 ] - [ -5.6219, -3.9419, -2.7767, -1.9703, -1.4107, -1.0202, -0.7456, -0.3106, -0.0904, -0.0143 ] # MP2 correlation energy spin components "corr_MP2_os/aDZ": - [ -0.1576, -0.1218, -0.0940, -0.0725, -0.0560, -0.0434, -0.0337, -0.0163, -0.0056, -0.0010 ] - [ -0.5738, -0.4624, -0.3729, -0.3009, -0.2431, -0.1967, -0.1596, -0.0868, -0.0343, -0.0078 ] - [ -1.2143, -0.9726, -0.7777, -0.6212, -0.4961, -0.3964, -0.3172, -0.1647, -0.0599, -0.0112 ] - [ -1.9355, -1.5601, -1.2557, -1.0100, -0.8122, -0.6534, -0.5262, -0.2782, -0.1030, -0.0193 ] - [ -0.8969, -0.7476, -0.6223, -0.5176, -0.4303, -0.3577, -0.2976, -0.1729, -0.0737, -0.0175 ] - [ -0.5655, -0.4544, -0.3654, -0.2942, -0.2372, -0.1916, -0.1552, -0.0841, -0.0332, -0.0076 ] - [ -0.8625, -0.6770, -0.5313, -0.4169, -0.3275, -0.2575, -0.2030, -0.1013, -0.0352, -0.0063 ] - [ -1.5286, -1.2150, -0.9639, -0.7640, -0.6056, -0.4806, -0.3822, -0.1955, -0.0694, -0.0123 ] - 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[ -4.0741, ~, ~, ~, -1.7944, ~, ~, ~, ~, ~ ] - [ -4.8469, ~, ~, ~, -1.5707, ~, ~, ~, ~, ~ ] - [ -6.7157, ~, ~, ~, -2.5189, ~, ~, ~, ~, ~ ] - [ -2.6562, ~, ~, ~, -1.0561, ~, ~, ~, ~, ~ ] - [ -3.4155, ~, ~, ~, -1.4534, ~, ~, ~, ~, ~ ] - [ -5.4333, ~, ~, ~, -2.2426, ~, ~, ~, ~, ~ ] - [ -7.2562, ~, ~, ~, -2.6560, ~, ~, ~, ~, ~ ] - [ -5.4734, ~, ~, ~, -2.0688, ~, ~, ~, ~, ~ ] - [ -8.8843, ~, ~, ~, -3.2202, ~, ~, ~, ~, ~ ] - [ -5.9235, ~, ~, ~, -2.4491, ~, ~, ~, ~, ~ ] - [ -4.5929, ~, ~, ~, -1.8097, ~, ~, ~, ~, ~ ] - [ -4.5072, ~, ~, ~, -1.5751, ~, ~, ~, ~, ~ ] - [ -3.9457, ~, ~, ~, -1.4003, ~, ~, ~, ~, ~ ] - [ -2.3480, ~, ~, ~, -0.9665, ~, ~, ~, ~, ~ ] - [ -9.9235, ~, ~, ~, -3.8264, ~, ~, ~, ~, ~ ] - [ -7.0398, ~, ~, ~, -2.8131, ~, ~, ~, ~, ~ ] - [ -7.4464, ~, ~, ~, -2.9973, ~, ~, ~, ~, ~ ] - [ -11.8879, ~, ~, ~, -4.6777, ~, ~, ~, ~, ~ ] - [ -8.7526, ~, ~, ~, -3.0494, ~, ~, ~, ~, ~ ] - [ -8.7406, ~, ~, ~, -2.8517, ~, ~, ~, ~, ~ ] - [ -15.6904, ~, ~, ~, -6.1544, ~, ~, ~, ~, ~ ] - [ -7.4562, ~, ~, ~, -3.3512, ~, ~, ~, ~, ~ ] - [ -12.0822, ~, ~, ~, -4.0710, ~, ~, ~, ~, ~ ] - [ -4.2492, ~, ~, ~, -1.7810, ~, ~, ~, ~, ~ ] - [ -8.6678, ~, ~, ~, -3.6597, ~, ~, ~, ~, ~ ] - [ -15.4521, ~, ~, ~, -5.3999, ~, ~, ~, ~, ~ ] - [ -5.3156, ~, ~, ~, -2.4011, ~, ~, ~, ~, ~ ] - [ -10.3454, ~, ~, ~, -4.3409, ~, ~, ~, ~, ~ ] - [ -7.2174, ~, ~, ~, -2.7232, ~, ~, ~, ~, ~ ] - [ -5.5930, ~, ~, ~, -2.6130, ~, ~, ~, ~, ~ ] - [ -10.8746, ~, ~, ~, -3.8092, ~, ~, ~, ~, ~ ] - [ -6.8157, ~, ~, ~, -2.3985, ~, ~, ~, ~, ~ ] - [ -14.3245, ~, ~, ~, -5.6887, ~, ~, ~, ~, ~ ] - [ -8.4758, ~, ~, ~, -3.0285, ~, ~, ~, ~, ~ ] - [ -14.5023, ~, ~, ~, -6.2419, ~, ~, ~, ~, ~ ] - [ -1.3395, ~, ~, ~, -0.4571, ~, ~, ~, ~, ~ ] - [ -3.5879, ~, ~, ~, -1.2005, ~, ~, ~, ~, ~ ] - [ -8.2903, ~, ~, ~, -2.8080, ~, ~, ~, ~, ~ ] - [ -7.6859, ~, ~, ~, -3.4414, ~, ~, ~, ~, ~ ] - [ -6.2624, ~, ~, ~, -2.6971, ~, ~, ~, ~, ~ ] - [ -5.4289, ~, ~, ~, -2.1554, ~, ~, ~, ~, ~ ] - [ -15.3574, ~, ~, ~, -5.6306, ~, ~, ~, ~, ~ ] - [ -8.6738, ~, ~, ~, -2.9573, ~, ~, ~, ~, ~ ] - [ -7.4250, ~, ~, ~, -3.2587, ~, ~, ~, ~, ~ ] - [ -8.5741, ~, ~, ~, -3.7694, ~, ~, ~, ~, ~ ] - [ -0.0462, -0.0321, -0.0225, -0.0160, -0.0115, -0.0084, -0.0062, -0.0027, -0.0009, -0.0001 ] - [ -0.1771, ~, ~, ~, -0.0500, ~, ~, ~, ~, ~ ] - [ -0.4728, ~, ~, ~, -0.1450, ~, ~, ~, ~, ~ ] - [ -0.5918, ~, ~, ~, -0.1797, ~, ~, ~, ~, ~ ] - [ -0.7530, ~, ~, ~, -0.2277, ~, ~, ~, ~, ~ ] - [ -0.3990, ~, ~, ~, -0.1517, ~, ~, ~, ~, ~ ] - [ -0.2963, ~, ~, ~, -0.1121, ~, ~, ~, ~, ~ ] - [ -0.8469, ~, ~, ~, -0.2732, ~, ~, ~, ~, ~ ] - [ -0.3138, ~, ~, ~, -0.1234, ~, ~, ~, ~, ~ ] - [ -0.1865, ~, ~, ~, -0.0733, ~, ~, ~, ~, ~ ] - [ -0.3597, ~, ~, ~, -0.1094, ~, ~, ~, ~, ~ ] - [ -0.8315, ~, ~, ~, -0.3271, ~, ~, ~, ~, ~ ] - [ -0.5980, ~, ~, ~, -0.2230, ~, ~, ~, ~, ~ ] - [ -1.4166, ~, ~, ~, -0.4451, ~, ~, ~, ~, ~ ] - [ -0.6569, ~, ~, ~, -0.2381, ~, ~, ~, ~, ~ ] - [ -0.7538, ~, ~, ~, -0.3039, ~, ~, ~, ~, ~ ] - [ -0.6171, ~, ~, ~, -0.2296, ~, ~, ~, ~, ~ ] - [ -2.0731, ~, ~, ~, -0.7481, ~, ~, ~, ~, ~ ] - [ -3.9004, ~, ~, ~, -1.2085, ~, ~, ~, ~, ~ ] - [ -1.8303, ~, ~, ~, -0.7130, ~, ~, ~, ~, ~ ] - [ -1.7309, ~, ~, ~, -0.6195, ~, ~, ~, ~, ~ ] - [ -1.8431, ~, ~, ~, -0.7010, ~, ~, ~, ~, ~ ] - [ -0.8444, ~, ~, ~, -0.2997, ~, ~, ~, ~, ~ ] - [ -2.5343, ~, ~, ~, -1.0042, ~, ~, ~, ~, ~ ] - [ -3.3404, ~, ~, ~, -1.2119, ~, ~, ~, ~, ~ ] - [ -5.7998, ~, ~, ~, -2.0266, ~, ~, ~, ~, ~ ] - [ -2.6367, ~, ~, ~, -1.0201, ~, ~, ~, ~, ~ ] - [ -2.5075, ~, ~, ~, -0.9710, ~, ~, ~, ~, ~ ] - [ -2.8344, ~, ~, ~, -0.8785, ~, ~, ~, ~, ~ ] - [ -3.4904, ~, ~, ~, -1.2436, ~, ~, ~, ~, ~ ] - [ -6.5426, ~, ~, ~, -2.0586, ~, ~, ~, ~, ~ ] - [ -4.6511, ~, ~, ~, -1.7153, ~, ~, ~, ~, ~ ] - [ -3.2443, ~, ~, ~, -1.2109, ~, ~, ~, ~, ~ ] - [ -4.9909, ~, ~, ~, -1.8330, ~, ~, ~, ~, ~ ] - [ -2.0640, ~, ~, ~, -0.6252, ~, ~, ~, ~, ~ ] - [ -0.7646, ~, ~, ~, -0.2346, ~, ~, ~, ~, ~ ] - [ -0.2846, ~, ~, ~, -0.1057, ~, ~, ~, ~, ~ ] - [ -0.2314, ~, ~, ~, -0.0588, ~, ~, ~, ~, ~ ] - [ -0.5255, ~, ~, ~, -0.1563, ~, ~, ~, ~, ~ ] - [ -1.4102, ~, ~, ~, -0.4353, ~, ~, ~, ~, ~ ] - [ -0.5159, ~, ~, ~, -0.1954, ~, ~, ~, ~, ~ ] - [ -0.3074, ~, ~, ~, -0.1115, ~, ~, ~, ~, ~ ] - [ -0.7383, -0.5627, -0.4315, -0.3329, -0.2582, -0.2014, -0.1580, -0.0793, -0.0287, -0.0056 ] - [ -3.6179, ~, ~, ~, -1.1071, ~, ~, ~, ~, ~ ] - [ -1.1849, ~, ~, ~, -0.3880, ~, ~, ~, ~, ~ ] - [ -2.5608, ~, ~, ~, -0.8864, ~, ~, ~, ~, ~ ] - [ -1.1561, ~, ~, ~, -0.3005, ~, ~, ~, ~, ~ ] - [ -4.5865, ~, ~, ~, -1.3974, ~, ~, ~, ~, ~ ] - [ -1.4156, ~, ~, ~, -0.4381, ~, ~, ~, ~, ~ ] - [ -2.0084, ~, ~, ~, -0.7134, ~, ~, ~, ~, ~ ] - [ -1.4103, ~, ~, ~, -0.3634, ~, ~, ~, ~, ~ ] - [ -5.8184, ~, ~, ~, -1.7697, ~, ~, ~, ~, ~ ] - [ -2.7050, ~, ~, ~, -0.9308, ~, ~, ~, ~, ~ ] - [ -4.2287, ~, ~, ~, -1.4277, ~, ~, ~, ~, ~ ] - [ -3.7114, ~, ~, ~, -1.1157, ~, ~, ~, ~, ~ ] - [ -0.2745, ~, ~, ~, -0.0895, ~, ~, ~, ~, ~ ] - [ -0.3222, ~, ~, ~, -0.0987, ~, ~, ~, ~, ~ ] - [ -0.6579, ~, ~, ~, -0.2805, ~, ~, ~, ~, ~ ] - [ -0.8200, ~, ~, ~, -0.3010, ~, ~, ~, ~, ~ ] - [ -2.0294, ~, ~, ~, -0.8199, ~, ~, ~, ~, ~ ] - [ -1.4452, ~, ~, ~, -0.4412, ~, ~, ~, ~, ~ ] - [ -3.0208, ~, ~, ~, -1.0798, ~, ~, ~, ~, ~ ] - [ -3.0095, ~, ~, ~, -1.0501, ~, ~, ~, ~, ~ ] - [ -2.3835, ~, ~, ~, -0.8661, ~, ~, ~, ~, ~ ] - [ -3.9171, ~, ~, ~, -1.3461, ~, ~, ~, ~, ~ ] - [ -0.1129, ~, ~, ~, -0.0424, ~, ~, ~, ~, ~ ] - [ -0.2970, ~, ~, ~, -0.1086, ~, ~, ~, ~, ~ ] - [ -0.9738, ~, ~, ~, -0.3180, ~, ~, ~, ~, ~ ] - [ -0.5176, ~, ~, ~, -0.1792, ~, ~, ~, ~, ~ ] - [ -2.8992, ~, ~, ~, -0.9356, ~, ~, ~, ~, ~ ] - [ -2.1007, -1.6197, -1.2503, -0.9670, -0.7500, -0.5839, -0.4568, -0.2262, -0.0798, -0.0152 ] - [ -3.7922, ~, ~, ~, -1.2177, ~, ~, ~, ~, ~ ] - [ -2.7610, ~, ~, ~, -0.9734, ~, ~, ~, ~, ~ ] - [ -4.9734, ~, ~, ~, -1.5917, ~, ~, ~, ~, ~ ] - [ -4.3603, ~, ~, ~, -1.6715, ~, ~, ~, ~, ~ ] - [ -0.2888, ~, ~, ~, -0.1078, ~, ~, ~, ~, ~ ] - [ -0.3515, ~, ~, ~, -0.1337, ~, ~, ~, ~, ~ ] - [ -0.1865, ~, ~, ~, -0.0619, ~, ~, ~, ~, ~ ] - [ -1.3959, ~, ~, ~, -0.4449, ~, ~, ~, ~, ~ ] - [ -0.5379, ~, ~, ~, -0.1800, ~, ~, ~, ~, ~ ] - [ -0.4824, ~, ~, ~, -0.1708, ~, ~, ~, ~, ~ ] - [ -4.0141, ~, ~, ~, -1.3024, ~, ~, ~, ~, ~ ] - [ -2.2506, ~, ~, ~, -0.8426, ~, ~, ~, ~, ~ ] - [ -1.9609, ~, ~, ~, -0.7520, ~, ~, ~, ~, ~ ] - [ -5.1756, ~, ~, ~, -1.6845, ~, ~, ~, ~, ~ ] - [ -4.3815, ~, ~, ~, -1.4618, ~, ~, ~, ~, ~ ] - [ -2.4112, ~, ~, ~, -0.8375, ~, ~, ~, ~, ~ ] - [ -6.7721, ~, ~, ~, -2.2161, ~, ~, ~, ~, ~ ] - [ -2.6618, ~, ~, ~, -0.8477, ~, ~, ~, ~, ~ ] - [ -3.4092, ~, ~, ~, -1.1752, ~, ~, ~, ~, ~ ] - [ -0.8352, ~, ~, ~, -0.2607, ~, ~, ~, ~, ~ ] - [ -0.2038, ~, ~, ~, -0.0596, ~, ~, ~, ~, ~ ] - [ -0.4558, ~, ~, ~, -0.1417, ~, ~, ~, ~, ~ ] - [ -1.3028, ~, ~, ~, -0.4007, ~, ~, ~, ~, ~ ] - [ -0.4833, ~, ~, ~, -0.1291, ~, ~, ~, ~, ~ ] - [ -0.7731, ~, ~, ~, -0.3248, ~, ~, ~, ~, ~ ] - [ -3.7794, ~, ~, ~, -1.1767, ~, ~, ~, ~, ~ ] - [ -1.8460, ~, ~, ~, -0.6917, ~, ~, ~, ~, ~ ] - [ -2.6055, ~, ~, ~, -0.8342, ~, ~, ~, ~, ~ ] - [ -4.8257, ~, ~, ~, -1.5084, ~, ~, ~, ~, ~ ] - [ -3.1793, ~, ~, ~, -1.2346, ~, ~, ~, ~, ~ ] - [ -3.4001, ~, ~, ~, -1.2725, ~, ~, ~, ~, ~ ] - [ -6.3825, ~, ~, ~, -2.0133, ~, ~, ~, ~, ~ ] - [ -4.3632, ~, ~, ~, -1.6643, ~, ~, ~, ~, ~ ] - [ -4.5542, ~, ~, ~, -1.6720, ~, ~, ~, ~, ~ ] - [ -0.8237, ~, ~, ~, -0.2582, ~, ~, ~, ~, ~ ] - [ -0.8057, ~, ~, ~, -0.2650, ~, ~, ~, ~, ~ ] - [ -2.2103, ~, ~, ~, -0.6602, ~, ~, ~, ~, ~ ] - [ -1.1289, ~, ~, ~, -0.3001, ~, ~, ~, ~, ~ ] - [ -1.4364, ~, ~, ~, -0.3727, ~, ~, ~, ~, ~ ] - [ -0.3874, ~, ~, ~, -0.1545, ~, ~, ~, ~, ~ ] - [ -0.7366, ~, ~, ~, -0.2969, ~, ~, ~, ~, ~ ] - [ -2.0961, ~, ~, ~, -0.5974, ~, ~, ~, ~, ~ ] - [ -3.8205, ~, ~, ~, -1.1837, ~, ~, ~, ~, ~ ] - [ -3.7938, ~, ~, ~, -1.4173, ~, ~, ~, ~, ~ ] - [ -0.2080, ~, ~, ~, -0.0554, ~, ~, ~, ~, ~ ] - [ -0.8076, ~, ~, ~, -0.3382, ~, ~, ~, ~, ~ ] - [ -2.3860, ~, ~, ~, -0.9590, ~, ~, ~, ~, ~ ] - [ -2.2993, ~, ~, ~, -0.6395, ~, ~, ~, ~, ~ ] - [ -3.9609, ~, ~, ~, -1.1310, ~, ~, ~, ~, ~ ] - [ -0.4127, ~, ~, ~, -0.1307, ~, ~, ~, ~, ~ ] - [ -0.8453, ~, ~, ~, -0.3703, ~, ~, ~, ~, ~ ] - [ -2.6804, ~, ~, ~, -1.1325, ~, ~, ~, ~, ~ ] - [ -5.3215, ~, ~, ~, -1.7636, ~, ~, ~, ~, ~ ] - [ -4.6631, ~, ~, ~, -1.9139, ~, ~, ~, ~, ~ ] - [ -0.0618, -0.0432, -0.0304, -0.0216, -0.0155, -0.0113, -0.0084, -0.0036, -0.0011, -0.0002 ] - [ -0.1094, -0.0776, -0.0555, -0.0401, -0.0293, -0.0216, -0.0161, -0.0071, -0.0022, -0.0004 ] - [ -0.2059, -0.1433, -0.1007, -0.0716, -0.0515, -0.0375, -0.0276, -0.0119, -0.0036, -0.0006 ] - [ -0.2260, -0.1554, -0.1081, -0.0762, -0.0543, -0.0392, -0.0287, -0.0122, -0.0037, -0.0006 ] - [ -0.2406, -0.1637, -0.1127, -0.0787, -0.0557, -0.0400, -0.0292, -0.0123, -0.0037, -0.0006 ] - [ -0.1986, -0.1439, -0.1049, -0.0770, -0.0570, -0.0425, -0.0319, -0.0142, -0.0044, -0.0007 ] - [ -0.4301, -0.3019, -0.2139, -0.1530, -0.1107, -0.0809, -0.0598, -0.0257, -0.0078, -0.0013 ] - [ -0.5392, -0.3749, -0.2635, -0.1872, -0.1345, -0.0977, -0.0717, -0.0305, -0.0091, -0.0015 ] - [ -0.6131, -0.4228, -0.2942, -0.2070, -0.1475, -0.1064, -0.0777, -0.0326, -0.0097, -0.0016 ] - [ -1.1136, -0.7868, -0.5602, -0.4022, -0.2913, -0.2129, -0.1571, -0.0672, -0.0202, -0.0032 ] - [ -1.3824, -0.9750, -0.6929, -0.4967, -0.3592, -0.2621, -0.1931, -0.0821, -0.0245, -0.0039 ] - [ -1.6894, -1.1923, -0.8462, -0.6051, -0.4365, -0.3179, -0.2338, -0.0989, -0.0293, -0.0046 ] - [ -1.6999, -1.1984, -0.8512, -0.6097, -0.4406, -0.3213, -0.2365, -0.1004, -0.0299, -0.0048 ] - [ -2.1312, -1.5071, -1.0715, -0.7673, -0.5541, -0.4038, -0.2972, -0.1258, -0.0371, -0.0059 ] - [ -2.5958, -1.8381, -1.3076, -0.9365, -0.6763, -0.4930, -0.3628, -0.1535, -0.0451, -0.0071 ] # CCSD(T) correlation energies and its components "corr_CCSD(T)/aDZ": - [ -0.3594, -0.2782, -0.2153, -0.1668, -0.1294, -0.1006, -0.0786, -0.0386, -0.0134, -0.0025 ] - [ -1.2338, -0.9997, -0.8098, -0.6561, -0.5319, -0.4318, -0.3512, -0.1923, -0.0765, -0.0172 ] - [ -2.2416, -1.8116, -1.4613, -1.1775, -0.9483, -0.7639, -0.6158, -0.3262, -0.1211, -0.0231 ] - [ -3.3115, -2.6908, -2.1817, -1.7661, -1.4285, -1.1552, -0.9346, -0.4995, -0.1871, -0.0356 ] - [ -1.8458, -1.5435, -1.2886, -1.0745, -0.8954, -0.7460, -0.6218, -0.3626, -0.1549, -0.0364 ] - [ -1.2192, -0.9851, -0.7961, -0.6437, -0.5209, -0.4221, -0.3428, -0.1870, -0.0742, -0.0167 ] - [ -1.5379, -1.2228, -0.9710, -0.7704, -0.6112, -0.4851, -0.3856, -0.1968, -0.0700, -0.0130 ] - [ -2.9494, -2.3546, -1.8746, -1.4902, -1.1843, -0.9420, -0.7504, -0.3858, -0.1378, -0.0248 ] - [ -0.8066, -0.6299, -0.4926, -0.3855, -0.3021, -0.2372, -0.1868, -0.0937, -0.0335, -0.0065 ] - [ -1.8997, -1.5859, -1.3256, -1.1093, -0.9290, -0.7784, -0.6527, -0.3869, -0.1676, -0.0386 ] - [ -2.4721, -1.9950, -1.6061, -1.2905, -1.0355, -0.8304, -0.6660, -0.3469, -0.1256, -0.0231 ] - [ -1.7259, -1.4170, -1.1608, -0.9491, -0.7751, -0.6328, -0.5167, -0.2839, -0.1111, -0.0224 ] - [ -16.3880, -13.4835, -11.1018, -9.1490, -7.5481, -6.2357, -5.1598, -2.9616, -1.2499, -0.2946 ] - [ -10.0115, -8.3808, -7.0164, -5.8752, -4.9214, -4.1252, -3.4610, -2.0629, -0.9132, -0.2266 ] - [ -5.1925, -4.3635, -3.6659, -3.0796, -2.5874, -2.1751, -1.8300, -1.0998, -0.4934, -0.1249 ] - [ -6.9550, -5.6912, -4.6546, -3.8057, -3.1115, -2.5448, -2.0827, -1.1515, -0.4521, -0.0920 ] - [ -12.2009, -9.9933, -8.1908, -6.7197, -5.5191, -4.5393, -3.7393, -2.1159, -0.8625, -0.1739 ] - [ -6.5417, -5.3432, -4.3589, -3.5526, -2.8941, -2.3578, -1.9221, -1.0513, -0.4085, -0.0829 ] - [ -8.2624, -6.9332, -5.8156, -4.8774, -4.0912, -3.4336, -2.8843, -1.7255, -0.7688, -0.1919 ] - [ -14.5123, -11.8776, -9.7305, -7.9795, -6.5506, -5.3837, -4.4303, -2.4932, -1.0041, -0.2061 ] - [ -10.0233, -8.4442, -7.1174, -6.0027, -5.0668, -4.2811, -3.6216, -2.2137, -1.0207, -0.2701 ] - [ -11.5080, -9.7904, -8.3214, -7.0689, -6.0039, -5.1005, -4.3357, -2.6822, -1.2551, -0.3383 ] - [ -11.5924, -9.7508, -8.2017, -6.8997, -5.8068, -4.8904, -4.1228, -2.4935, -1.1305, -0.2916 ] - [ -8.2042, -6.9775, -5.9296, -5.0364, -4.2768, -3.6321, -3.0860, -1.9043, -0.8835, -0.2315 ] - [ -9.9262, -8.5123, -7.2966, -6.2532, -5.3593, -4.5946, -3.9411, -2.5011, -1.2080, -0.3343 ] - [ -5.2864, -4.4778, -3.7916, -3.2097, -2.7172, -2.3008, -1.9493, -1.1932, -0.5467, -0.1403 ] - [ -6.4184, -5.5069, -4.7221, -4.0479, -3.4694, -2.9738, -2.5498, -1.6142, -0.7767, -0.2157 ] - [ -10.1063, -8.2830, -6.7901, -5.5683, -4.5695, -3.7539, -3.0885, -1.7424, -0.7154, -0.1620 ] - [ -8.2982, -7.1067, -6.0839, -5.2070, -4.4565, -3.8150, -3.2674, -2.0637, -0.9903, -0.2726 ] - [ -8.5316, -7.1274, -5.9539, -4.9743, -4.1575, -3.4774, -2.9117, -1.7264, -0.7608, -0.1904 ] - [ -7.8354, -6.5831, -5.5267, -4.6370, -3.8894, -3.2628, -2.7386, -1.6316, -0.7188, -0.1748 ] - [ -6.1679, -5.0246, -4.0927, -3.3339, -2.7166, -2.2148, -1.8073, -0.9904, -0.3807, -0.0713 ] - [ -2.8965, -2.3625, -1.9265, -1.5692, -1.2762, -1.0363, -0.8403, -0.4458, -0.1552, -0.0187 ] - [ -9.6646, -7.9021, -6.4576, -5.2764, -4.3131, -3.5292, -2.8925, -1.6166, -0.6594, -0.1505 ] - [ -5.0056, -4.0906, -3.3443, -2.7350, -2.2372, -1.8307, -1.4989, -0.8287, -0.3249, -0.0679 ] - [ -6.7960, -5.5221, -4.4780, -3.6250, -2.9306, -2.3675, -1.9125, -1.0146, -0.3670, -0.0532 ] - [ -5.2484, -4.4750, -3.8149, -3.2513, -2.7705, -2.3609, -2.0125, -1.2527, -0.5872, -0.1554 ] - [ -3.3795, -2.8194, -2.3509, -1.9594, -1.6329, -1.3609, -1.1350, -0.6637, -0.2851, -0.0685 ] - [ -7.8095, -6.4003, -5.2472, -4.3034, -3.5315, -2.9009, -2.3864, -1.3466, -0.5558, -0.1296 ] - [ -5.5004, -4.7369, -4.0770, -3.5065, -3.0136, -2.5885, -2.2224, -1.4068, -0.6684, -0.1764 ] - [ -5.2618, -4.5097, -3.8691, -3.3229, -2.8568, -2.4584, -2.1176, -1.3628, -0.6740, -0.1922 ] - [ -6.9965, -5.3544, -4.0987, -3.1401, -2.4092, -1.8524, -1.4292, -0.6799, -0.2279, -0.0402 ] - [ -8.0334, -6.8208, -5.7901, -4.9146, -4.1719, -3.5427, -3.0102, -1.8596, -0.8679, -0.2336 ] - [ -8.6159, -6.9354, -5.5777, -4.4834, -3.6032, -2.8964, -2.3297, -1.2238, -0.4470, -0.0810 ] - [ -24.2424, -19.2589, -15.3066, -12.1740, -9.6926, -7.7284, -6.1750, -3.2134, -1.1996, -0.2478 ] - [ -10.3608, -8.5160, -6.9994, -5.7535, -4.7315, -3.8945, -3.2101, -1.8220, -0.7569, -0.1753 ] - [ -8.9551, -7.3270, -5.9958, -4.9084, -4.0213, -3.2986, -2.7105, -1.5267, -0.6296, -0.1456 ] - [ -10.6141, -8.4815, -6.7603, -5.3824, -4.2851, -3.4145, -2.7255, -1.4130, -0.5225, -0.1046 ] - [ -4.3135, -3.6555, -3.0930, -2.6130, -2.2047, -1.8585, -1.5659, -0.9387, -0.4133, -0.0997 ] - [ -10.9196, -8.8963, -7.2546, -5.9218, -4.8382, -3.9562, -3.2377, -1.7856, -0.6835, -0.1221 ] - [ -9.1014, -7.4008, -6.0102, -4.8757, -3.9523, -3.2024, -2.5948, -1.3862, -0.5058, -0.0815 ] - [ -8.9028, -7.2856, -5.9609, -4.8751, -3.9852, -3.2561, -2.6593, -1.4474, -0.5307, -0.0776 ] - [ -7.5479, -6.1454, -5.0010, -4.0679, -3.3079, -2.6895, -2.1870, -1.1817, -0.4428, -0.0802 ] - [ -3.9062, -3.1675, -2.5693, -2.0848, -1.6927, -1.3755, -1.1193, -0.6112, -0.2408, -0.0522 ] - [ -2.5544, -1.9907, -1.5568, -1.2217, -0.9619, -0.7598, -0.6024, -0.3086, -0.1151, -0.0245 ] - [ -4.2609, -3.3899, -2.6987, -2.1498, -1.7140, -1.3684, -1.0942, -0.5677, -0.2042, -0.0351 ] - [ -8.0276, -6.7023, -5.5967, -4.6742, -3.9049, -3.2642, -2.7312, -1.6157, -0.7091, -0.1755 ] - [ -12.3901, -10.3350, -8.6127, -7.1719, -5.9689, -4.9663, -4.1321, -2.3878, -0.9837, -0.1967 ] - [ -4.9697, -4.0714, -3.3280, -2.7152, -2.2122, -1.8012, -1.4666, -0.7978, -0.3078, -0.0639 ] - [ -5.3303, -4.5407, -3.8662, -3.2910, -2.8012, -2.3849, -2.0314, -1.2630, -0.5927, -0.1584 ] - [ -8.8364, -7.3035, -6.0372, -4.9910, -4.1272, -3.4145, -2.8270, -1.6164, -0.6643, -0.1402 ] - [ -7.3752, -6.2516, -5.2955, -4.4829, -3.7936, -3.2104, -2.7182, -1.6613, -0.7618, -0.1988 ] - [ -5.8140, -5.0358, -4.3609, -3.7731, -3.2596, -2.8113, -2.4208, -1.5371, -0.7251, -0.1855 ] - [ -7.0609, -5.8390, -4.8227, -3.9788, -3.2796, -2.7022, -2.2266, -1.2539, -0.5050, -0.1060 ] - [ -6.8856, -5.7760, -4.8548, -4.0846, -3.4383, -2.8956, -2.4401, -1.4720, -0.6652, -0.1707 ] - [ -5.0907, -4.1556, -3.3842, -2.7505, -2.2326, -1.8111, -1.4696, -0.7923, -0.3026, -0.0623 ] - [ -6.5067, -5.2705, -4.2578, -3.4306, -2.7574, -2.2119, -1.7721, -0.9127, -0.3207, -0.0535 ] - [ -8.9889, -7.4531, -6.1762, -5.1160, -4.2373, -3.5106, -2.9107, -1.6738, -0.7015, -0.1605 ] - [ -7.3952, -6.0411, -4.9368, -4.0362, -3.3017, -2.7033, -2.2158, -1.2330, -0.4892, -0.1016 ] - [ -5.8139, -4.7200, -3.8361, -3.1199, -2.5393, -2.0687, -1.6875, -0.9272, -0.3624, -0.0741 ] - [ -16.8142, -13.7720, -11.2796, -9.2382, -7.5675, -6.2019, -5.0871, -2.8342, -1.1322, -0.2396 ] - [ -15.1454, -12.4985, -10.3189, -8.5266, -7.0542, -5.8452, -4.8527, -2.8176, -1.2189, -0.3064 ] - [ -6.3433, -5.3102, -4.4454, -3.7216, -3.1164, -2.6110, -2.1894, -1.3029, -0.5755, -0.1416 ] - [ -10.7786, -8.9820, -7.4833, -6.2340, -5.1939, -4.3294, -3.6119, -2.1165, -0.9127, -0.2169 ] - [ -7.3425, -6.1953, -5.2255, -4.4069, -3.7169, -3.1362, -2.6483, -1.6070, -0.7286, -0.1846 ] - [ -12.5911, -10.4121, -8.6038, -7.1057, -5.8671, -4.8454, -4.0045, -2.2815, -0.9444, -0.2122 ] - [ -10.5601, -8.7977, -7.3247, -6.0955, -5.0718, -4.2210, -3.5153, -2.0477, -0.8748, -0.2059 ] - [ -5.1307, -4.2881, -3.5832, -2.9944, -2.5034, -2.0946, -1.7547, -1.0435, -0.4632, -0.1157 ] - [ -4.7659, -4.0663, -3.4581, -2.9320, -2.4799, -2.0935, -1.7653, -1.0581, -0.4647, -0.1095 ] - [ -14.9055, -11.7814, -9.2838, -7.3040, -5.7437, -4.5192, -3.5617, -1.7804, -0.6253, -0.1174 ] - [ -7.7286, -6.2105, -5.0024, -4.0371, -3.2639, -2.6436, -2.1454, -1.1634, -0.4469, -0.0870 ] - [ -9.3720, -7.7680, -6.4373, -5.3344, -4.4212, -3.6659, -3.0419, -1.7538, -0.7414, -0.1764 ] - [ -5.3271, -4.1771, -3.2716, -2.5601, -2.0025, -1.5670, -1.2278, -0.6027, -0.2073, -0.0390 ] - [ -5.9345, -4.5854, -3.5426, -2.7372, -2.1161, -1.6387, -1.2727, -0.6136, -0.2075, -0.0377 ] - [ -2.8418, -2.2754, -1.8259, -1.4677, -1.1818, -0.9532, -0.7707, -0.4156, -0.1631, -0.0363 ] - [ -2.1593, -1.7256, -1.3831, -1.1115, -0.8953, -0.7229, -0.5852, -0.3177, -0.1271, -0.0292 ] - [ -11.6805, -9.3731, -7.5119, -6.0154, -4.8162, -3.8585, -3.0957, -1.6271, -0.6122, -0.1282 ] - [ -3.7817, -3.0067, -2.3947, -1.9096, -1.5246, -1.2190, -0.9767, -0.5116, -0.1904, -0.0382 ] - [ -2.1146, -1.6836, -1.3393, -1.0630, -0.8414, -0.6645, -0.5242, -0.2598, -0.0899, -0.0169 ] - [ -3.8478, -3.1878, -2.6317, -2.1654, -1.7769, -1.4554, -1.1910, -0.6561, -0.2588, -0.0575 ] - [ -4.3877, -3.5846, -2.9271, -2.3887, -1.9485, -1.5890, -1.2964, -0.7097, -0.2761, -0.0549 ] - [ -7.4205, -6.0263, -4.8999, -3.9898, -3.2542, -2.6594, -2.1782, -1.2165, -0.4935, -0.1094 ] - [ -4.6032, -3.8799, -3.2701, -2.7562, -2.3235, -1.9596, -1.6539, -1.0017, -0.4522, -0.1125 ] - [ -5.3759, -4.5808, -3.9050, -3.3290, -2.8374, -2.4175, -2.0592, -1.2716, -0.5757, -0.1346 ] - [ -10.1988, -8.4416, -6.9913, -5.7913, -4.7979, -3.9759, -3.2968, -1.8939, -0.7886, -0.1761 ] - [ -6.2068, -5.1665, -4.3032, -3.5856, -2.9887, -2.4921, -2.0791, -1.2152, -0.5179, -0.1198 ] - 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[ -6.3304, ~, ~, ~, -1.9409, ~, ~, ~, ~, ~ ] - [ -4.2464, ~, ~, ~, -1.6707, ~, ~, ~, ~, ~ ] - [ -4.6732, ~, ~, ~, -1.7322, ~, ~, ~, ~, ~ ] - [ -7.9188, ~, ~, ~, -2.4736, ~, ~, ~, ~, ~ ] - [ -5.5251, ~, ~, ~, -2.1537, ~, ~, ~, ~, ~ ] - [ -5.9938, ~, ~, ~, -2.1955, ~, ~, ~, ~, ~ ] - [ -1.3955, ~, ~, ~, -0.4402, ~, ~, ~, ~, ~ ] - [ -1.3673, ~, ~, ~, -0.4591, ~, ~, ~, ~, ~ ] - [ -3.3501, ~, ~, ~, -1.0013, ~, ~, ~, ~, ~ ] - [ -1.5539, ~, ~, ~, -0.4334, ~, ~, ~, ~, ~ ] - [ -1.8925, ~, ~, ~, -0.5166, ~, ~, ~, ~, ~ ] - [ -0.6584, ~, ~, ~, -0.2686, ~, ~, ~, ~, ~ ] - [ -1.1320, ~, ~, ~, -0.4676, ~, ~, ~, ~, ~ ] - [ -2.7326, ~, ~, ~, -0.8004, ~, ~, ~, ~, ~ ] - [ -4.9424, ~, ~, ~, -1.5633, ~, ~, ~, ~, ~ ] - [ -4.8297, ~, ~, ~, -1.8335, ~, ~, ~, ~, ~ ] - [ -0.3504, ~, ~, ~, -0.0952, ~, ~, ~, ~, ~ ] - [ -1.2250, ~, ~, ~, -0.5216, ~, ~, ~, ~, ~ ] - [ -3.2016, ~, ~, ~, -1.2975, ~, ~, ~, ~, ~ ] - [ -3.0567, ~, ~, ~, -0.8468, ~, ~, ~, ~, ~ ] - [ -4.7798, ~, ~, ~, -1.3878, ~, ~, ~, ~, ~ ] - [ -0.6677, ~, ~, ~, -0.2165, ~, ~, ~, ~, ~ ] - [ -1.2535, ~, ~, ~, -0.5564, ~, ~, ~, ~, ~ ] - [ -3.4888, ~, ~, ~, -1.4834, ~, ~, ~, ~, ~ ] - [ -6.4552, ~, ~, ~, -2.1935, ~, ~, ~, ~, ~ ] - [ -5.6283, ~, ~, ~, -2.3339, ~, ~, ~, ~, ~ ] - [ -0.1128, -0.0812, -0.0589, -0.0431, -0.0318, -0.0237, -0.0178, -0.0081, -0.0026, -0.0004 ] - [ -0.1811, -0.1328, -0.0978, -0.0724, -0.0531, -0.0404, -0.0306, -0.0140, -0.0045, -0.0007 ] - [ -0.3364, -0.2371, -0.1688, -0.1214, -0.0883, -0.0648, -0.0482, -0.0212, -0.0066, -0.0011 ] - [ -0.3679, -0.2553, -0.1790, -0.1271, -0.0913, -0.0665, -0.0491, -0.0213, -0.0067, -0.0011 ] - [ -0.3796, -0.2609, -0.1811, -0.1272, -0.0905, -0.0654, -0.0479, -0.0206, -0.0063, -0.0010 ] - [ -0.2837, -0.2174, -0.1648, -0.1243, -0.0938, -0.0711, -0.0542, -0.0251, -0.0081, -0.0014 ] - [ -0.6097, -0.4367, -0.3146, -0.2282, -0.1668, -0.1231, -0.0917, -0.0404, -0.0126, -0.0021 ] - [ -0.7629, -0.5386, -0.3827, -0.2741, -0.1982, -0.1450, -0.1072, -0.0466, -0.0144, -0.0023 ] - [ -0.8345, -0.5849, -0.4121, -0.2925, -0.2097, -0.1521, -0.1118, -0.0479, -0.0146, -0.0024 ] - [ -1.4849, -1.0559, -0.7563, -0.5457, -0.3957, -0.2909, -0.2153, -0.0929, -0.0284, -0.0046 ] - [ -1.8257, -1.2931, -0.9217, -0.6618, -0.4789, -0.3497, -0.2528, -0.1106, -0.0336, -0.0054 ] - [ -2.1378, -1.5190, -1.0835, -0.7820, -0.5607, -0.4080, -0.2998, -0.1273, -0.0382, -0.0060 ] - [ -2.2182, -1.5676, -1.1141, -0.7974, -0.5755, -0.4193, -0.3087, -0.1319, -0.0398, -0.0064 ] - [ -2.6573, -1.8884, -1.3464, -0.9649, -0.6961, -0.5065, -0.3721, -0.1579, -0.0472, -0.0075 ] - [ -3.0891, -2.2045, -1.5756, -1.1303, -0.8155, -0.5929, -0.4351, -0.1839, -0.0546, -0.0087 ] # Results of the DFT calculations featured in the paper "B3LYP-D3(BJ)": - [ 0.2080, 0.0620, -0.0090, -0.0400, -0.0470, -0.0450, -0.0380, -0.0180, -0.0080, -0.0040 ] - [ 0.4360, 0.0290, -0.1840, -0.2770, -0.3010, -0.2890, -0.2590, -0.1550, -0.0630, -0.0180 ] - [ 0.5170, -0.1340, -0.4910, -0.6520, -0.6970, -0.6760, -0.6130, -0.3910, -0.1620, -0.0430 ] - [ 0.9150, -0.1240, -0.6810, -0.9280, -1.0030, -0.9730, -0.8790, -0.5570, -0.2250, -0.0570 ] - [ 0.2380, -0.1240, -0.3240, -0.4200, -0.4490, -0.4370, -0.4020, -0.2590, -0.1060, -0.0280 ] - [ 0.4400, 0.0350, -0.1760, -0.2670, -0.2920, -0.2800, -0.2510, -0.1500, -0.0610, -0.0180 ] - [ 0.6160, 0.0430, -0.2560, -0.3870, -0.4190, -0.4030, -0.3600, -0.2140, -0.0870, -0.0250 ] - [ 1.1480, 0.0630, -0.5170, -0.7680, -0.8360, -0.8090, -0.7200, -0.4250, -0.1530, -0.0380 ] - [ 0.4760, 0.0910, -0.1060, -0.1880, -0.2130, -0.2030, -0.1800, -0.1060, -0.0420, -0.0090 ] - [ 0.4120, -0.2670, -0.6280, -0.7950, -0.8440, -0.8200, -0.7600, -0.5130, -0.2360, -0.0670 ] - [ 0.9940, 0.1030, -0.3750, -0.5810, -0.6410, -0.6180, -0.5450, -0.3170, -0.1200, -0.0330 ] - [ 0.4640, -0.0520, -0.3300, -0.4580, -0.4980, -0.4800, -0.4350, -0.2800, -0.1260, -0.0410 ] - [ 3.2160, -0.9520, -3.1960, -4.2190, -4.4920, -4.3380, -3.9690, -2.5770, -1.0810, -0.2420 ] - [ 1.0520, -1.2180, -2.4470, -3.0180, -3.1670, -3.0770, -2.8550, -1.9640, -0.9160, -0.2440 ] - [ 0.5410, -0.6590, -1.3170, -1.6210, -1.7100, -1.6620, -1.5350, -1.0660, -0.4950, -0.1360 ] - [ 1.2720, -0.8220, -1.9540, -2.4680, -2.6020, -2.5240, -2.3240, -1.5620, -0.6930, -0.1820 ] - [ 2.5800, -0.9100, -2.7840, -3.6270, -3.8640, -3.7360, -3.4190, -2.2520, -0.9950, -0.2680 ] - [ 1.2140, -0.3850, -1.2490, -1.6490, -1.7480, -1.6830, -1.5420, -0.9860, -0.4150, -0.1060 ] - [ 0.6050, -1.1420, -2.1180, -2.5800, -2.7060, -2.6300, -2.4470, -1.7060, -0.8210, -0.2360 ] - [ 2.4120, -1.3600, -3.3780, -4.2990, -4.5660, -4.4300, -4.0880, -2.7940, -1.3090, -0.3400 ] - [ 0.6160, -1.3640, -2.4550, -2.9740, -3.1280, -3.0450, -2.8320, -1.9910, -0.9640, -0.2730 ] - [ 0.3070, -1.7510, -2.8980, -3.4600, -3.6610, -3.6040, -3.3760, -2.4280, -1.1870, -0.3380 ] - [ 0.6250, -1.7620, -3.0750, -3.6720, -3.8220, -3.7230, -3.4730, -2.4460, -1.1720, -0.3220 ] - [ 0.1200, -1.3460, -2.1590, -2.5280, -2.6290, -2.5710, -2.4040, -1.7260, -0.8310, -0.2280 ] - [ -0.3700, -1.8370, -2.6660, -3.0610, -3.1830, -3.1260, -2.9470, -2.1770, -1.1120, -0.3170 ] - [ 0.2290, -0.7000, -1.2160, -1.4620, -1.5410, -1.5070, -1.4070, -1.0000, -0.4720, -0.1300 ] - [ -0.0870, -0.9940, -1.5170, -1.7750, -1.8550, -1.8100, -1.6900, -1.2370, -0.6070, -0.1800 ] - [ 1.9360, -0.7250, -2.1540, -2.7950, -2.9670, -2.8790, -2.6260, -1.7380, -0.7590, -0.1980 ] - [ -0.1900, -1.4580, -2.1810, -2.5130, -2.6040, -2.5500, -2.3950, -1.7560, -0.8770, -0.2480 ] - [ 1.0270, -0.9160, -1.9760, -2.4630, -2.5960, -2.5270, -2.3380, -1.5960, -0.7370, -0.2010 ] - [ 0.4530, -1.1760, -2.0840, -2.5170, -2.6400, -2.5740, -2.3970, -1.6830, -0.7990, -0.2210 ] - [ 1.2160, -0.5130, -1.4410, -1.8640, -1.9760, -1.9100, -1.7570, -1.1740, -0.5470, -0.1600 ] - [ 0.5140, -0.7480, -1.4280, -1.7370, -1.8210, -1.7740, -1.6530, -1.1840, -0.6160, -0.2160 ] - [ 2.4750, -0.4720, -2.0340, -2.7300, -2.9040, -2.7930, -2.5500, -1.6530, -0.7250, -0.1820 ] - [ 1.1210, -0.9000, -1.9890, -2.4870, -2.6200, -2.5400, -2.3490, -1.6070, -0.7450, -0.2030 ] - [ 1.4360, -1.0360, -2.3690, -2.9740, -3.1320, -3.0390, -2.8100, -1.9350, -0.9530, -0.3040 ] - [ 0.1340, -1.1440, -1.8340, -2.1590, -2.2540, -2.2070, -2.0810, -1.5030, -0.7620, -0.2160 ] - [ 0.5280, -0.4700, -1.0120, -1.2630, -1.3250, -1.2850, -1.1900, -0.8130, -0.3750, -0.0980 ] - [ 2.0080, -0.4030, -1.6740, -2.2430, -2.3860, -2.3050, -2.1020, -1.3600, -0.5860, -0.1490 ] - [ -0.4620, -1.4640, -2.0460, -2.3430, -2.4350, -2.3830, -2.2520, -1.6970, -0.8780, -0.2300 ] - [ -0.3770, -1.2560, -1.7520, -1.9930, -2.0640, -2.0240, -1.9180, -1.4460, -0.7630, -0.2020 ] - [ 4.2690, 0.7750, -0.9720, -1.7010, -1.8860, -1.7990, -1.5870, -0.9290, -0.3540, -0.0740 ] - [ 0.3070, -1.3050, -2.1990, -2.6190, -2.7420, -2.6800, -2.5020, -1.7750, -0.8620, -0.2410 ] - [ 2.3290, -0.5310, -2.0650, -2.7460, -2.9210, -2.8270, -2.5770, -1.6880, -0.7500, -0.2120 ] - [ 9.9080, 0.8180, -3.8480, -5.8490, -6.3630, -6.0880, -5.4390, -3.3040, -1.3320, -0.3120 ] - [ 2.0380, -0.7420, -2.2200, -2.8860, -3.0670, -2.9630, -2.7150, -1.7880, -0.7880, -0.2020 ] - [ 2.1320, -0.5120, -1.9090, -2.5330, -2.6950, -2.5960, -2.3710, -1.5450, -0.6830, -0.1750 ] - [ 4.5220, 0.2680, -1.9260, -2.8910, -3.1280, -2.9820, -2.6760, -1.6060, -0.6170, -0.1290 ] - [ 0.2260, -0.7860, -1.3520, -1.6270, -1.7070, -1.6640, -1.5520, -1.0830, -0.5140, -0.1350 ] - [ 1.5470, -1.2040, -2.6790, -3.3500, -3.5350, -3.4370, -3.1770, -2.1610, -0.9550, -0.2580 ] - [ 1.7470, -1.3190, -2.9600, -3.7090, -3.9030, -3.7790, -3.4960, -2.4130, -1.1900, -0.3720 ] - [ -0.3600, -3.0420, -4.5280, -5.2190, -5.3980, -5.2770, -4.9840, -3.7480, -2.0910, -0.7270 ] - [ 1.5210, -1.1260, -2.5560, -3.2090, -3.3680, -3.2600, -3.0120, -2.0520, -0.9720, -0.2910 ] - [ 0.9060, -0.2780, -0.9080, -1.1880, -1.2620, -1.2190, -1.1200, -0.7460, -0.3370, -0.0710 ] - [ 1.4140, 0.1560, -0.4700, -0.7290, -0.7960, -0.7600, -0.6830, -0.4330, -0.1900, -0.0350 ] - [ 1.7540, -0.0900, -1.0400, -1.4570, -1.5570, -1.4960, -1.3560, -0.8690, -0.4010, -0.1340 ] - [ 0.7820, -1.0940, -2.1240, -2.6020, -2.7300, -2.6500, -2.4580, -1.7040, -0.8110, -0.2320 ] - [ 0.2840, -2.8800, -4.6390, -5.4710, -5.7070, -5.5750, -5.2270, -3.8140, -1.9780, -0.6320 ] - [ 1.6560, -0.2380, -1.2510, -1.7160, -1.8560, -1.7890, -1.6250, -1.0390, -0.4280, -0.1030 ] - 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