--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: NCIA_D1200 references: "10.26434/chemrxiv-2022-pl3r8": "J. Rezac, ChemRxiv preprint, 2022" text: "London dispersion in an extended chemical space" method_geometry: "B3LYP-D3, verified minimum" method_energy: | 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 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 shortname: 1.01.01_hydrogen--hydrogen geometry: NCIA_D1200:1.01.01_100 reference_value: -0.090 group: HBCNO tags: "H-H,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.01 hydrogen ... 23dimethylbutane shortname: 1.02.01_hydrogen--23dimethylbutane geometry: NCIA_D1200:1.02.01_100 reference_value: -0.370 group: HBCNO tags: "H-C,H-C1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.02 hydrogen ... propane shortname: 1.02.02_hydrogen--propane geometry: NCIA_D1200:1.02.02_100 reference_value: -0.476 group: HBCNO tags: "H-C,H-C1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.03 hydrogen ... butane shortname: 1.02.03_hydrogen--butane geometry: NCIA_D1200:1.02.03_100 reference_value: -0.543 group: HBCNO tags: "H-C,H-C1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.04 hydrogen ... pentane shortname: 1.02.04_hydrogen--pentane geometry: NCIA_D1200:1.02.04_100 reference_value: -0.597 group: HBCNO tags: "H-C,H-C1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.05 hydrogen ... ethane shortname: 1.02.05_hydrogen--ethane geometry: NCIA_D1200:1.02.05_100 reference_value: -0.401 group: HBCNO tags: "H-C,H-C1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.06 hydrogen ... butadinene shortname: 1.02.06_hydrogen--butadinene geometry: NCIA_D1200:1.02.06_100 reference_value: -0.572 group: HBCNO tags: "H-C,H-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.07 hydrogen ... propene shortname: 1.02.07_hydrogen--propene geometry: NCIA_D1200:1.02.07_100 reference_value: -0.639 group: HBCNO tags: "H-C,H-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.08 hydrogen ... cyclopentadiene shortname: 1.02.08_hydrogen--cyclopentadiene geometry: NCIA_D1200:1.02.08_100 reference_value: -1.006 group: HBCNO tags: "H-C,H-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.09 hydrogen ... cyclobutadiene shortname: 1.02.09_hydrogen--cyclobutadiene geometry: NCIA_D1200:1.02.09_100 reference_value: -0.655 group: HBCNO tags: "H-C,H-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.10 hydrogen ... nonbornadiene shortname: 1.02.10_hydrogen--nonbornadiene geometry: NCIA_D1200:1.02.10_100 reference_value: -0.691 group: HBCNO tags: "H-C,H-C2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.11 hydrogen ... benzene shortname: 1.02.11_hydrogen--benzene geometry: NCIA_D1200:1.02.11_100 reference_value: -1.030 group: HBCNO tags: "H-C,H-C0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.12 hydrogen ... toluene shortname: 1.02.12_hydrogen--toluene geometry: NCIA_D1200:1.02.12_100 reference_value: -1.113 group: HBCNO tags: "H-C,H-C0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.13 hydrogen ... naphthalene shortname: 1.02.13_hydrogen--naphthalene geometry: NCIA_D1200:1.02.13_100 reference_value: -1.062 group: HBCNO tags: "H-C,H-C0,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.14 hydrogen ... cyclohexane shortname: 1.02.14_hydrogen--cyclohexane geometry: NCIA_D1200:1.02.14_100 reference_value: -0.517 group: HBCNO tags: "H-C,H-C1c,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.15 hydrogen ... cyclopentane shortname: 1.02.15_hydrogen--cyclopentane geometry: NCIA_D1200:1.02.15_100 reference_value: -0.490 group: HBCNO tags: "H-C,H-C1c,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.16 hydrogen ... neopentane shortname: 1.02.16_hydrogen--neopentane geometry: NCIA_D1200:1.02.16_100 reference_value: -0.359 group: HBCNO tags: "H-C,H-C1n,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.17 hydrogen ... neohexane shortname: 1.02.17_hydrogen--neohexane geometry: NCIA_D1200:1.02.17_100 reference_value: -0.361 group: HBCNO tags: "H-C,H-C1n,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02.18 hydrogen ... butadyine shortname: 1.02.18_hydrogen--butadyine geometry: NCIA_D1200:1.02.18_100 reference_value: -0.461 group: HBCNO tags: "H-C,H-C3,equilibrium,scaling=1.00,cluster020,cluster050,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.01 hydrogen ... 124triazole shortname: 1.03.01_hydrogen--124triazole geometry: NCIA_D1200:1.03.01_100 reference_value: -0.957 group: HBCNO tags: "H-N,H-N2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.02 hydrogen ... methylazide shortname: 1.03.02_hydrogen--methylazide geometry: NCIA_D1200:1.03.02_100 reference_value: -0.845 group: HBCNO tags: "H-N,H-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.03 hydrogen ... nitrogen shortname: 1.03.03_hydrogen--nitrogen geometry: NCIA_D1200:1.03.03_100 reference_value: -0.166 group: HBCNO tags: "H-N,H-N3,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03.04 hydrogen ... diazomethane shortname: 1.03.04_hydrogen--diazomethane geometry: NCIA_D1200:1.03.04_100 reference_value: -0.789 group: HBCNO tags: "H-N,H-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04.01 hydrogen ... diacetonediperoxide shortname: 1.04.01_hydrogen--diacetonediperoxide geometry: NCIA_D1200:1.04.01_100 reference_value: -0.923 group: HBCNO tags: "H-O,H-O1,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.01 hydrogen ... borazine shortname: 1.05.01_hydrogen--borazine geometry: NCIA_D1200:1.05.01_100 reference_value: -0.683 group: HBCNO tags: "H-B,H-B0,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.02 hydrogen ... nidopentaborane shortname: 1.05.02_hydrogen--nidopentaborane geometry: NCIA_D1200:1.05.02_100 reference_value: -0.581 group: HBCNO tags: "H-B,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.03 hydrogen ... arachnopentaborane shortname: 1.05.03_hydrogen--arachnopentaborane geometry: NCIA_D1200:1.05.03_100 reference_value: -0.813 group: HBCNO tags: "H-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05.04 hydrogen ... diborane shortname: 1.05.04_hydrogen--diborane geometry: NCIA_D1200:1.05.04_100 reference_value: -0.321 group: HBCNO tags: "H-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.01 naphthalene ... butadinene shortname: 1.06.01_naphthalene--butadinene geometry: NCIA_D1200:1.06.01_100 reference_value: -4.125 group: HBCNO tags: "C-C,C0-C2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.02 benzene ... ethene shortname: 1.06.02_benzene--ethene geometry: NCIA_D1200:1.06.02_100 reference_value: -2.253 group: HBCNO tags: "C-C,C0-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.03 toluene ... cyclobutadiene shortname: 1.06.03_toluene--cyclobutadiene geometry: NCIA_D1200:1.06.03_100 reference_value: -4.065 group: HBCNO tags: "C-C,C0-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.04 naphthalene ... nonbornadiene shortname: 1.06.04_naphthalene--nonbornadiene geometry: NCIA_D1200:1.06.04_100 reference_value: -4.882 group: HBCNO tags: "C-C,C0-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.05 naphthalene ... ethene shortname: 1.06.05_naphthalene--ethene geometry: NCIA_D1200:1.06.05_100 reference_value: -3.489 group: HBCNO tags: "C-C,C0-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.06 propane ... cyclobutadiene shortname: 1.06.06_propane--cyclobutadiene geometry: NCIA_D1200:1.06.06_100 reference_value: -2.261 group: HBCNO tags: "C-C,C1-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.07 propane ... ethene shortname: 1.06.07_propane--ethene geometry: NCIA_D1200:1.06.07_100 reference_value: -1.544 group: HBCNO tags: "C-C,C1-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.08 23dimethylbutane ... cyclopentadiene shortname: 1.06.08_23dimethylbutane--cyclopentadiene geometry: NCIA_D1200:1.06.08_100 reference_value: -3.020 group: HBCNO tags: "C-C,C1-C2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.09 23dimethylbutane ... ethene shortname: 1.06.09_23dimethylbutane--ethene geometry: NCIA_D1200:1.06.09_100 reference_value: -1.428 group: HBCNO tags: "C-C,C1-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.10 isopentane ... butadinene shortname: 1.06.10_isopentane--butadinene geometry: NCIA_D1200:1.06.10_100 reference_value: -2.541 group: HBCNO tags: "C-C,C1-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.11 cyclohexane ... butadinene shortname: 1.06.11_cyclohexane--butadinene geometry: NCIA_D1200:1.06.11_100 reference_value: -2.385 group: HBCNO tags: "C-C,C1c-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.12 cyclohexane ... cyclobutadiene shortname: 1.06.12_cyclohexane--cyclobutadiene geometry: NCIA_D1200:1.06.12_100 reference_value: -2.610 group: HBCNO tags: "C-C,C1c-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.13 cyclohexane ... cyclopentadiene shortname: 1.06.13_cyclohexane--cyclopentadiene geometry: NCIA_D1200:1.06.13_100 reference_value: -3.013 group: HBCNO tags: "C-C,C1c-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.14 cyclopentane ... propene shortname: 1.06.14_cyclopentane--propene geometry: NCIA_D1200:1.06.14_100 reference_value: -2.569 group: HBCNO tags: "C-C,C1c-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.15 cyclohexane ... ethene shortname: 1.06.15_cyclohexane--ethene geometry: NCIA_D1200:1.06.15_100 reference_value: -1.651 group: HBCNO tags: "C-C,C1c-C2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.16 propene ... cyclopentadiene shortname: 1.06.16_propene--cyclopentadiene geometry: NCIA_D1200:1.06.16_100 reference_value: -2.743 group: HBCNO tags: "C-C,C2-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.17 ethene ... cyclopentadiene shortname: 1.06.17_ethene--cyclopentadiene geometry: NCIA_D1200:1.06.17_100 reference_value: -2.441 group: HBCNO tags: "C-C,C2-C2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.18 nonbornadiene ... nonbornadiene shortname: 1.06.18_nonbornadiene--nonbornadiene geometry: NCIA_D1200:1.06.18_100 reference_value: -3.349 group: HBCNO tags: "C-C,C2-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.19 ethene ... ethene shortname: 1.06.19_ethene--ethene geometry: NCIA_D1200:1.06.19_100 reference_value: -1.457 group: HBCNO tags: "C-C,C2-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.20 cyclobutadiene ... nonbornadiene shortname: 1.06.20_cyclobutadiene--nonbornadiene geometry: NCIA_D1200:1.06.20_100 reference_value: -2.482 group: HBCNO tags: "C-C,C2-C2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.21 toluene ... butadyine shortname: 1.06.21_toluene--butadyine geometry: NCIA_D1200:1.06.21_100 reference_value: -2.859 group: HBCNO tags: "C-C,C0-C3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.22 naphthalene ... butadyine shortname: 1.06.22_naphthalene--butadyine geometry: NCIA_D1200:1.06.22_100 reference_value: -3.649 group: HBCNO tags: "C-C,C0-C3,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.23 toluene ... ethyne shortname: 1.06.23_toluene--ethyne geometry: NCIA_D1200:1.06.23_100 reference_value: -3.266 group: HBCNO tags: "C-C,C0-C3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.24 benzene ... ethyne shortname: 1.06.24_benzene--ethyne geometry: NCIA_D1200:1.06.24_100 reference_value: -2.810 group: HBCNO tags: "C-C,C0-C3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.25 naphthalene ... propyne shortname: 1.06.25_naphthalene--propyne geometry: NCIA_D1200:1.06.25_100 reference_value: -4.033 group: HBCNO tags: "C-C,C0-C3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.26 cyclohexane ... ethyne shortname: 1.06.26_cyclohexane--ethyne geometry: NCIA_D1200:1.06.26_100 reference_value: -1.238 group: HBCNO tags: "C-C,C1c-C3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.27 cyclopentane ... butadyine shortname: 1.06.27_cyclopentane--butadyine geometry: NCIA_D1200:1.06.27_100 reference_value: -2.430 group: HBCNO tags: "C-C,C1c-C3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.28 cyclohexane ... propyne shortname: 1.06.28_cyclohexane--propyne geometry: NCIA_D1200:1.06.28_100 reference_value: -2.222 group: HBCNO tags: "C-C,C1c-C3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.29 cyclopentane ... ethyne shortname: 1.06.29_cyclopentane--ethyne geometry: NCIA_D1200:1.06.29_100 reference_value: -1.635 group: HBCNO tags: "C-C,C1c-C3,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.30 cyclohexane ... butadyine shortname: 1.06.30_cyclohexane--butadyine geometry: NCIA_D1200:1.06.30_100 reference_value: -2.103 group: HBCNO tags: "C-C,C1c-C3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.31 ethane ... propyne shortname: 1.06.31_ethane--propyne geometry: NCIA_D1200:1.06.31_100 reference_value: -1.598 group: HBCNO tags: "C-C,C1-C3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.32 isopentane ... butadyine shortname: 1.06.32_isopentane--butadyine geometry: NCIA_D1200:1.06.32_100 reference_value: -2.112 group: HBCNO tags: "C-C,C1-C3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.33 butane ... ethyne shortname: 1.06.33_butane--ethyne geometry: NCIA_D1200:1.06.33_100 reference_value: -1.543 group: HBCNO tags: "C-C,C1-C3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.34 pentane ... propyne shortname: 1.06.34_pentane--propyne geometry: NCIA_D1200:1.06.34_100 reference_value: -2.553 group: HBCNO tags: "C-C,C1-C3,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.35 hexane ... ethyne shortname: 1.06.35_hexane--ethyne geometry: NCIA_D1200:1.06.35_100 reference_value: -1.800 group: HBCNO tags: "C-C,C1-C3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.36 benzene ... benzene shortname: 1.06.36_benzene--benzene geometry: NCIA_D1200:1.06.36_100 reference_value: -2.818 group: HBCNO tags: "C-C,C0-C0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.37 benzene ... toluene shortname: 1.06.37_benzene--toluene geometry: NCIA_D1200:1.06.37_100 reference_value: -4.217 group: HBCNO tags: "C-C,C0-C0,equilibrium,scaling=1.00,cluster020,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.38 naphthalene ... propane shortname: 1.06.38_naphthalene--propane geometry: NCIA_D1200:1.06.38_100 reference_value: -4.236 group: HBCNO tags: "C-C,C0-C1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.39 toluene ... pentane shortname: 1.06.39_toluene--pentane geometry: NCIA_D1200:1.06.39_100 reference_value: -4.496 group: HBCNO tags: "C-C,C0-C1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.40 toluene ... 23dimethylbutane shortname: 1.06.40_toluene--23dimethylbutane geometry: NCIA_D1200:1.06.40_100 reference_value: -2.951 group: HBCNO tags: "C-C,C0-C1,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.41 hexane ... butane shortname: 1.06.41_hexane--butane geometry: NCIA_D1200:1.06.41_100 reference_value: -3.459 group: HBCNO tags: "C-C,C1-C1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.42 propane ... propane shortname: 1.06.42_propane--propane geometry: NCIA_D1200:1.06.42_100 reference_value: -1.942 group: HBCNO tags: "C-C,C1-C1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.43 toluene ... cyclohexane shortname: 1.06.43_toluene--cyclohexane geometry: NCIA_D1200:1.06.43_100 reference_value: -3.652 group: HBCNO tags: "C-C,C0-C1c,equilibrium,scaling=1.00,cluster050,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.44 benzene ... cyclopentane shortname: 1.06.44_benzene--cyclopentane geometry: NCIA_D1200:1.06.44_100 reference_value: -3.412 group: HBCNO tags: "C-C,C0-C1c,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.45 pentane ... cyclohexane shortname: 1.06.45_pentane--cyclohexane geometry: NCIA_D1200:1.06.45_100 reference_value: -2.763 group: HBCNO tags: "C-C,C1-C1c,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.46 propane ... cyclopentane shortname: 1.06.46_propane--cyclopentane geometry: NCIA_D1200:1.06.46_100 reference_value: -2.573 group: HBCNO tags: "C-C,C1-C1c,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.47 propane ... cyclohexane shortname: 1.06.47_propane--cyclohexane geometry: NCIA_D1200:1.06.47_100 reference_value: -2.284 group: HBCNO tags: "C-C,C1-C1c,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.48 cyclohexane ... cyclopentane shortname: 1.06.48_cyclohexane--cyclopentane geometry: NCIA_D1200:1.06.48_100 reference_value: -3.007 group: HBCNO tags: "C-C,C1c-C1c,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.49 cyclopentane ... cyclopentane shortname: 1.06.49_cyclopentane--cyclopentane geometry: NCIA_D1200:1.06.49_100 reference_value: -3.327 group: HBCNO tags: "C-C,C1c-C1c,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.50 ethane ... neopentane shortname: 1.06.50_ethane--neopentane geometry: NCIA_D1200:1.06.50_100 reference_value: -1.568 group: HBCNO tags: "C-C,C1-C1n,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.51 isopentane ... neohexane shortname: 1.06.51_isopentane--neohexane geometry: NCIA_D1200:1.06.51_100 reference_value: -2.644 group: HBCNO tags: "C-C,C1-C1n,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.52 neopentane ... neopentane shortname: 1.06.52_neopentane--neopentane geometry: NCIA_D1200:1.06.52_100 reference_value: -1.759 group: HBCNO tags: "C-C,C1n-C1n,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.53 neohexane ... neohexane shortname: 1.06.53_neohexane--neohexane geometry: NCIA_D1200:1.06.53_100 reference_value: -2.435 group: HBCNO tags: "C-C,C1n-C1n,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.54 neohexane ... neopentane shortname: 1.06.54_neohexane--neopentane geometry: NCIA_D1200:1.06.54_100 reference_value: -2.278 group: HBCNO tags: "C-C,C1n-C1n,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.55 benzene ... neopentane shortname: 1.06.55_benzene--neopentane geometry: NCIA_D1200:1.06.55_100 reference_value: -2.851 group: HBCNO tags: "C-C,C0-C1n,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.56 cyclopentane ... neopentane shortname: 1.06.56_cyclopentane--neopentane geometry: NCIA_D1200:1.06.56_100 reference_value: -2.486 group: HBCNO tags: "C-C,C1c-C1n,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.57 neopentane ... cyclopentadiene shortname: 1.06.57_neopentane--cyclopentadiene geometry: NCIA_D1200:1.06.57_100 reference_value: -2.494 group: HBCNO tags: "C-C,C1n-C2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.58 neohexane ... propyne shortname: 1.06.58_neohexane--propyne geometry: NCIA_D1200:1.06.58_100 reference_value: -2.541 group: HBCNO tags: "C-C,C1n-C3,equilibrium,scaling=1.00,cluster020,cluster050,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.59 neopentane ... propyne shortname: 1.06.59_neopentane--propyne geometry: NCIA_D1200:1.06.59_100 reference_value: -0.906 group: HBCNO tags: "C-C,C1n-C3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.60 neopentane ... butadyine shortname: 1.06.60_neopentane--butadyine geometry: NCIA_D1200:1.06.60_100 reference_value: -1.897 group: HBCNO tags: "C-C,C1n-C3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.61 nonbornadiene ... butadyine shortname: 1.06.61_nonbornadiene--butadyine geometry: NCIA_D1200:1.06.61_100 reference_value: -1.991 group: HBCNO tags: "C-C,C2-C3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.62 cyclopentadiene ... propyne shortname: 1.06.62_cyclopentadiene--propyne geometry: NCIA_D1200:1.06.62_100 reference_value: -2.674 group: HBCNO tags: "C-C,C2-C3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.63 butadinene ... butadyine shortname: 1.06.63_butadinene--butadyine geometry: NCIA_D1200:1.06.63_100 reference_value: -1.915 group: HBCNO tags: "C-C,C2-C3,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06.64 butadyine ... butadyine shortname: 1.06.64_butadyine--butadyine geometry: NCIA_D1200:1.06.64_100 reference_value: -1.754 group: HBCNO tags: "C-C,C3-C3,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.01 butane ... 135triazine shortname: 1.07.01_butane--135triazine geometry: NCIA_D1200:1.07.01_100 reference_value: -2.652 group: HBCNO tags: "C-N,C1-N0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.02 23dimethylbutane ... 135triazine shortname: 1.07.02_23dimethylbutane--135triazine geometry: NCIA_D1200:1.07.02_100 reference_value: -3.447 group: HBCNO tags: "C-N,C1-N0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.03 propane ... 135triazine shortname: 1.07.03_propane--135triazine geometry: NCIA_D1200:1.07.03_100 reference_value: -2.395 group: HBCNO tags: "C-N,C1-N0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.04 isopentane ... 135triazine shortname: 1.07.04_isopentane--135triazine geometry: NCIA_D1200:1.07.04_100 reference_value: -2.798 group: HBCNO tags: "C-N,C1-N0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.05 pentane ... 135triazine shortname: 1.07.05_pentane--135triazine geometry: NCIA_D1200:1.07.05_100 reference_value: -3.867 group: HBCNO tags: "C-N,C1-N0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.06 propene ... 135triazine shortname: 1.07.06_propene--135triazine geometry: NCIA_D1200:1.07.06_100 reference_value: -2.512 group: HBCNO tags: "C-N,C2-N0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.07 cyclopentadiene ... 135triazine shortname: 1.07.07_cyclopentadiene--135triazine geometry: NCIA_D1200:1.07.07_100 reference_value: -3.810 group: HBCNO tags: "C-N,C2-N0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.08 nonbornadiene ... 135triazine shortname: 1.07.08_nonbornadiene--135triazine geometry: NCIA_D1200:1.07.08_100 reference_value: -4.060 group: HBCNO tags: "C-N,C2-N0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.09 cyclobutadiene ... 135triazine shortname: 1.07.09_cyclobutadiene--135triazine geometry: NCIA_D1200:1.07.09_100 reference_value: -3.093 group: HBCNO tags: "C-N,C2-N0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.10 butadinene ... 135triazine shortname: 1.07.10_butadinene--135triazine geometry: NCIA_D1200:1.07.10_100 reference_value: -3.729 group: HBCNO tags: "C-N,C2-N0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.11 toluene ... methylamine shortname: 1.07.11_toluene--methylamine geometry: NCIA_D1200:1.07.11_100 reference_value: -3.916 group: HBCNO tags: "C-N,C0-N1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.12 benzene ... ammonia shortname: 1.07.12_benzene--ammonia geometry: NCIA_D1200:1.07.12_100 reference_value: -2.265 group: HBCNO tags: "C-N,C0-N1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.13 naphthalene ... ammonia shortname: 1.07.13_naphthalene--ammonia geometry: NCIA_D1200:1.07.13_100 reference_value: -2.909 group: HBCNO tags: "C-N,C0-N1,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.14 benzene ... hydrazine shortname: 1.07.14_benzene--hydrazine geometry: NCIA_D1200:1.07.14_100 reference_value: -3.718 group: HBCNO tags: "C-N,C0-N1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.15 toluene ... hydrazine shortname: 1.07.15_toluene--hydrazine geometry: NCIA_D1200:1.07.15_100 reference_value: -4.449 group: HBCNO tags: "C-N,C0-N1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.16 hexane ... hydrazine shortname: 1.07.16_hexane--hydrazine geometry: NCIA_D1200:1.07.16_100 reference_value: -2.076 group: HBCNO tags: "C-N,C1-N1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.17 ethane ... hydrazine shortname: 1.07.17_ethane--hydrazine geometry: NCIA_D1200:1.07.17_100 reference_value: -1.857 group: HBCNO tags: "C-N,C1-N1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.18 isopentane ... methylamine shortname: 1.07.18_isopentane--methylamine geometry: NCIA_D1200:1.07.18_100 reference_value: -2.034 group: HBCNO tags: "C-N,C1-N1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.19 23dimethylbutane ... ammonia shortname: 1.07.19_23dimethylbutane--ammonia geometry: NCIA_D1200:1.07.19_100 reference_value: -1.353 group: HBCNO tags: "C-N,C1-N1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.20 butane ... methylamine shortname: 1.07.20_butane--methylamine geometry: NCIA_D1200:1.07.20_100 reference_value: -2.134 group: HBCNO tags: "C-N,C1-N1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.21 cyclohexane ... ammonia shortname: 1.07.21_cyclohexane--ammonia geometry: NCIA_D1200:1.07.21_100 reference_value: -1.278 group: HBCNO tags: "C-N,C1c-N1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.22 cyclopentane ... methylamine shortname: 1.07.22_cyclopentane--methylamine geometry: NCIA_D1200:1.07.22_100 reference_value: -1.554 group: HBCNO tags: "C-N,C1c-N1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.23 cyclopentane ... ammonia shortname: 1.07.23_cyclopentane--ammonia geometry: NCIA_D1200:1.07.23_100 reference_value: -1.357 group: HBCNO tags: "C-N,C1c-N1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.24 cyclopentane ... hydrazine shortname: 1.07.24_cyclopentane--hydrazine geometry: NCIA_D1200:1.07.24_100 reference_value: -2.351 group: HBCNO tags: "C-N,C1c-N1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.25 cyclohexane ... methylamine shortname: 1.07.25_cyclohexane--methylamine geometry: NCIA_D1200:1.07.25_100 reference_value: -1.985 group: HBCNO tags: "C-N,C1c-N1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.26 cyclopentane ... hydrogenazide shortname: 1.07.26_cyclopentane--hydrogenazide geometry: NCIA_D1200:1.07.26_100 reference_value: -2.592 group: HBCNO tags: "C-N,C1c-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.27 cyclohexane ... 124triazole shortname: 1.07.27_cyclohexane--124triazole geometry: NCIA_D1200:1.07.27_100 reference_value: -2.427 group: HBCNO tags: "C-N,C1c-N2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.28 cyclopentane ... diazene shortname: 1.07.28_cyclopentane--diazene geometry: NCIA_D1200:1.07.28_100 reference_value: -2.104 group: HBCNO tags: "C-N,C1c-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.29 cyclohexane ... methylazide shortname: 1.07.29_cyclohexane--methylazide geometry: NCIA_D1200:1.07.29_100 reference_value: -2.752 group: HBCNO tags: "C-N,C1c-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.30 cyclopentane ... methylazide shortname: 1.07.30_cyclopentane--methylazide geometry: NCIA_D1200:1.07.30_100 reference_value: -2.894 group: HBCNO tags: "C-N,C1c-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.31 neohexane ... 124triazole shortname: 1.07.31_neohexane--124triazole geometry: NCIA_D1200:1.07.31_100 reference_value: -2.801 group: HBCNO tags: "C-N,C1n-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.32 neohexane ... diazene shortname: 1.07.32_neohexane--diazene geometry: NCIA_D1200:1.07.32_100 reference_value: -2.221 group: HBCNO tags: "C-N,C1n-N2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.33 neopentane ... methylazide shortname: 1.07.33_neopentane--methylazide geometry: NCIA_D1200:1.07.33_100 reference_value: -2.501 group: HBCNO tags: "C-N,C1n-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.34 neopentane ... diazene shortname: 1.07.34_neopentane--diazene geometry: NCIA_D1200:1.07.34_100 reference_value: -2.119 group: HBCNO tags: "C-N,C1n-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.35 neopentane ... hydrogenazide shortname: 1.07.35_neopentane--hydrogenazide geometry: NCIA_D1200:1.07.35_100 reference_value: -2.409 group: HBCNO tags: "C-N,C1n-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.36 isopentane ... hydrogenazide shortname: 1.07.36_isopentane--hydrogenazide geometry: NCIA_D1200:1.07.36_100 reference_value: -2.137 group: HBCNO tags: "C-N,C1-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.37 pentane ... 124triazole shortname: 1.07.37_pentane--124triazole geometry: NCIA_D1200:1.07.37_100 reference_value: -3.566 group: HBCNO tags: "C-N,C1-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.38 propane ... hydrogenazide shortname: 1.07.38_propane--hydrogenazide geometry: NCIA_D1200:1.07.38_100 reference_value: -1.884 group: HBCNO tags: "C-N,C1-N2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.39 butane ... hydrogenazide shortname: 1.07.39_butane--hydrogenazide geometry: NCIA_D1200:1.07.39_100 reference_value: -2.601 group: HBCNO tags: "C-N,C1-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.40 butane ... 124triazole shortname: 1.07.40_butane--124triazole geometry: NCIA_D1200:1.07.40_100 reference_value: -3.118 group: HBCNO tags: "C-N,C1-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.41 toluene ... nitrogen shortname: 1.07.41_toluene--nitrogen geometry: NCIA_D1200:1.07.41_100 reference_value: -1.803 group: HBCNO tags: "C-N,C0-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.42 naphthalene ... diazomethane shortname: 1.07.42_naphthalene--diazomethane geometry: NCIA_D1200:1.07.42_100 reference_value: -4.378 group: HBCNO tags: "C-N,C0-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.43 naphthalene ... nitrogen shortname: 1.07.43_naphthalene--nitrogen geometry: NCIA_D1200:1.07.43_100 reference_value: -1.853 group: HBCNO tags: "C-N,C0-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.44 benzene ... diazomethane shortname: 1.07.44_benzene--diazomethane geometry: NCIA_D1200:1.07.44_100 reference_value: -3.591 group: HBCNO tags: "C-N,C0-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.45 benzene ... nitrogen shortname: 1.07.45_benzene--nitrogen geometry: NCIA_D1200:1.07.45_100 reference_value: -1.518 group: HBCNO tags: "C-N,C0-N3,equilibrium,scaling=1.00,cluster050,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.46 23dimethylbutane ... nitrogen shortname: 1.07.46_23dimethylbutane--nitrogen geometry: NCIA_D1200:1.07.46_100 reference_value: -0.959 group: HBCNO tags: "C-N,C1-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.47 23dimethylbutane ... diazomethane shortname: 1.07.47_23dimethylbutane--diazomethane geometry: NCIA_D1200:1.07.47_100 reference_value: -1.960 group: HBCNO tags: "C-N,C1-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.48 isopentane ... diazomethane shortname: 1.07.48_isopentane--diazomethane geometry: NCIA_D1200:1.07.48_100 reference_value: -2.197 group: HBCNO tags: "C-N,C1-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.49 hexane ... diazomethane shortname: 1.07.49_hexane--diazomethane geometry: NCIA_D1200:1.07.49_100 reference_value: -2.811 group: HBCNO tags: "C-N,C1-N3,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.50 propane ... diazomethane shortname: 1.07.50_propane--diazomethane geometry: NCIA_D1200:1.07.50_100 reference_value: -1.996 group: HBCNO tags: "C-N,C1-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.51 cyclopentadiene ... diazomethane shortname: 1.07.51_cyclopentadiene--diazomethane geometry: NCIA_D1200:1.07.51_100 reference_value: -3.550 group: HBCNO tags: "C-N,C2-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.52 cyclobutadiene ... diazomethane shortname: 1.07.52_cyclobutadiene--diazomethane geometry: NCIA_D1200:1.07.52_100 reference_value: -4.074 group: HBCNO tags: "C-N,C2-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.53 ethene ... diazomethane shortname: 1.07.53_ethene--diazomethane geometry: NCIA_D1200:1.07.53_100 reference_value: -2.123 group: HBCNO tags: "C-N,C2-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.54 ethene ... nitrogen shortname: 1.07.54_ethene--nitrogen geometry: NCIA_D1200:1.07.54_100 reference_value: -0.669 group: HBCNO tags: "C-N,C2-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.55 butadinene ... diazomethane shortname: 1.07.55_butadinene--diazomethane geometry: NCIA_D1200:1.07.55_100 reference_value: -2.946 group: HBCNO tags: "C-N,C2-N3,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.56 naphthalene ... 135triazine shortname: 1.07.56_naphthalene--135triazine geometry: NCIA_D1200:1.07.56_100 reference_value: -5.786 group: HBCNO tags: "C-N,C0-N0,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.57 toluene ... 135triazine shortname: 1.07.57_toluene--135triazine geometry: NCIA_D1200:1.07.57_100 reference_value: -4.882 group: HBCNO tags: "C-N,C0-N0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.58 benzene ... 135triazine shortname: 1.07.58_benzene--135triazine geometry: NCIA_D1200:1.07.58_100 reference_value: -3.875 group: HBCNO tags: "C-N,C0-N0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.59 cyclohexane ... 135triazine shortname: 1.07.59_cyclohexane--135triazine geometry: NCIA_D1200:1.07.59_100 reference_value: -2.957 group: HBCNO tags: "C-N,C1c-N0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.60 neohexane ... 135triazine shortname: 1.07.60_neohexane--135triazine geometry: NCIA_D1200:1.07.60_100 reference_value: -3.171 group: HBCNO tags: "C-N,C1n-N0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.61 neopentane ... 135triazine shortname: 1.07.61_neopentane--135triazine geometry: NCIA_D1200:1.07.61_100 reference_value: -2.603 group: HBCNO tags: "C-N,C1n-N0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.62 butadyine ... 135triazine shortname: 1.07.62_butadyine--135triazine geometry: NCIA_D1200:1.07.62_100 reference_value: -3.045 group: HBCNO tags: "C-N,C3-N0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.63 neopentane ... methylamine shortname: 1.07.63_neopentane--methylamine geometry: NCIA_D1200:1.07.63_100 reference_value: -1.890 group: HBCNO tags: "C-N,C1n-N1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.64 neohexane ... ammonia shortname: 1.07.64_neohexane--ammonia geometry: NCIA_D1200:1.07.64_100 reference_value: -1.603 group: HBCNO tags: "C-N,C1n-N1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.65 neopentane ... ammonia shortname: 1.07.65_neopentane--ammonia geometry: NCIA_D1200:1.07.65_100 reference_value: -1.402 group: HBCNO tags: "C-N,C1n-N1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.66 neopentane ... hydrazine shortname: 1.07.66_neopentane--hydrazine geometry: NCIA_D1200:1.07.66_100 reference_value: -2.342 group: HBCNO tags: "C-N,C1n-N1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.67 nonbornadiene ... methylamine shortname: 1.07.67_nonbornadiene--methylamine geometry: NCIA_D1200:1.07.67_100 reference_value: -2.982 group: HBCNO tags: "C-N,C2-N1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.68 cyclobutadiene ... methylamine shortname: 1.07.68_cyclobutadiene--methylamine geometry: NCIA_D1200:1.07.68_100 reference_value: -2.779 group: HBCNO tags: "C-N,C2-N1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.69 cyclopentadiene ... methylazide shortname: 1.07.69_cyclopentadiene--methylazide geometry: NCIA_D1200:1.07.69_100 reference_value: -4.015 group: HBCNO tags: "C-N,C2-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.70 butadinene ... 124triazole shortname: 1.07.70_butadinene--124triazole geometry: NCIA_D1200:1.07.70_100 reference_value: -3.901 group: HBCNO tags: "C-N,C2-N2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.71 benzene ... methylazide shortname: 1.07.71_benzene--methylazide geometry: NCIA_D1200:1.07.71_100 reference_value: -4.279 group: HBCNO tags: "C-N,C0-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.72 benzene ... hydrogenazide shortname: 1.07.72_benzene--hydrogenazide geometry: NCIA_D1200:1.07.72_100 reference_value: -5.222 group: HBCNO tags: "C-N,C0-N2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.73 naphthalene ... diazene shortname: 1.07.73_naphthalene--diazene geometry: NCIA_D1200:1.07.73_100 reference_value: -3.525 group: HBCNO tags: "C-N,C0-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.74 propyne ... methylazide shortname: 1.07.74_propyne--methylazide geometry: NCIA_D1200:1.07.74_100 reference_value: -3.312 group: HBCNO tags: "C-N,C3-N2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.75 cyclopentane ... nitrogen shortname: 1.07.75_cyclopentane--nitrogen geometry: NCIA_D1200:1.07.75_100 reference_value: -1.215 group: HBCNO tags: "C-N,C1c-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.76 cyclohexane ... diazomethane shortname: 1.07.76_cyclohexane--diazomethane geometry: NCIA_D1200:1.07.76_100 reference_value: -2.183 group: HBCNO tags: "C-N,C1c-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.77 cyclopentane ... diazomethane shortname: 1.07.77_cyclopentane--diazomethane geometry: NCIA_D1200:1.07.77_100 reference_value: -2.532 group: HBCNO tags: "C-N,C1c-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.78 cyclohexane ... nitrogen shortname: 1.07.78_cyclohexane--nitrogen geometry: NCIA_D1200:1.07.78_100 reference_value: -0.938 group: HBCNO tags: "C-N,C1c-N3,equilibrium,scaling=1.00,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.79 neohexane ... diazomethane shortname: 1.07.79_neohexane--diazomethane geometry: NCIA_D1200:1.07.79_100 reference_value: -2.260 group: HBCNO tags: "C-N,C1n-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.80 neopentane ... nitrogen shortname: 1.07.80_neopentane--nitrogen geometry: NCIA_D1200:1.07.80_100 reference_value: -0.594 group: HBCNO tags: "C-N,C1n-N3,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.81 neopentane ... diazomethane shortname: 1.07.81_neopentane--diazomethane geometry: NCIA_D1200:1.07.81_100 reference_value: -2.004 group: HBCNO tags: "C-N,C1n-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.82 neohexane ... nitrogen shortname: 1.07.82_neohexane--nitrogen geometry: NCIA_D1200:1.07.82_100 reference_value: -0.676 group: HBCNO tags: "C-N,C1n-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.83 butadyine ... diazomethane shortname: 1.07.83_butadyine--diazomethane geometry: NCIA_D1200:1.07.83_100 reference_value: -1.558 group: HBCNO tags: "C-N,C3-N3,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.84 butadyine ... nitrogen shortname: 1.07.84_butadyine--nitrogen geometry: NCIA_D1200:1.07.84_100 reference_value: -0.878 group: HBCNO tags: "C-N,C3-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07.85 propyne ... diazomethane shortname: 1.07.85_propyne--diazomethane geometry: NCIA_D1200:1.07.85_100 reference_value: -3.020 group: HBCNO tags: "C-N,C3-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.01 cyclohexane ... carbon_dioxide shortname: 1.08.01_cyclohexane--carbon_dioxide geometry: NCIA_D1200:1.08.01_100 reference_value: -1.629 group: HBCNO tags: "C-O,C1c-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.02 cyclopentane ... carbon_dioxide shortname: 1.08.02_cyclopentane--carbon_dioxide geometry: NCIA_D1200:1.08.02_100 reference_value: -1.744 group: HBCNO tags: "C-O,C1c-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.03 cyclohexane ... formaldehyde shortname: 1.08.03_cyclohexane--formaldehyde geometry: NCIA_D1200:1.08.03_100 reference_value: -1.851 group: HBCNO tags: "C-O,C1c-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.04 cyclopentane ... acetone shortname: 1.08.04_cyclopentane--acetone geometry: NCIA_D1200:1.08.04_100 reference_value: -2.659 group: HBCNO tags: "C-O,C1c-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.05 cyclohexane ... acetone shortname: 1.08.05_cyclohexane--acetone geometry: NCIA_D1200:1.08.05_100 reference_value: -2.739 group: HBCNO tags: "C-O,C1c-O2,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.06 naphthalene ... formaldehyde shortname: 1.08.06_naphthalene--formaldehyde geometry: NCIA_D1200:1.08.06_100 reference_value: -4.073 group: HBCNO tags: "C-O,C0-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.07 benzene ... formaldehyde shortname: 1.08.07_benzene--formaldehyde geometry: NCIA_D1200:1.08.07_100 reference_value: -3.147 group: HBCNO tags: "C-O,C0-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.08 naphthalene ... carbon_dioxide shortname: 1.08.08_naphthalene--carbon_dioxide geometry: NCIA_D1200:1.08.08_100 reference_value: -3.187 group: HBCNO tags: "C-O,C0-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.09 toluene ... acetone shortname: 1.08.09_toluene--acetone geometry: NCIA_D1200:1.08.09_100 reference_value: -5.419 group: HBCNO tags: "C-O,C0-O2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.10 toluene ... carbon_dioxide shortname: 1.08.10_toluene--carbon_dioxide geometry: NCIA_D1200:1.08.10_100 reference_value: -2.862 group: HBCNO tags: "C-O,C0-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.11 23dimethylbutane ... carbon_dioxide shortname: 1.08.11_23dimethylbutane--carbon_dioxide geometry: NCIA_D1200:1.08.11_100 reference_value: -1.828 group: HBCNO tags: "C-O,C1-O2,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.12 isopentane ... formaldehyde shortname: 1.08.12_isopentane--formaldehyde geometry: NCIA_D1200:1.08.12_100 reference_value: -1.855 group: HBCNO tags: "C-O,C1-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.13 isopentane ... acetone shortname: 1.08.13_isopentane--acetone geometry: NCIA_D1200:1.08.13_100 reference_value: -2.775 group: HBCNO tags: "C-O,C1-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.14 butane ... formaldehyde shortname: 1.08.14_butane--formaldehyde geometry: NCIA_D1200:1.08.14_100 reference_value: -1.813 group: HBCNO tags: "C-O,C1-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.15 isopentane ... carbon_dioxide shortname: 1.08.15_isopentane--carbon_dioxide geometry: NCIA_D1200:1.08.15_100 reference_value: -1.842 group: HBCNO tags: "C-O,C1-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.16 pentane ... dimethylether shortname: 1.08.16_pentane--dimethylether geometry: NCIA_D1200:1.08.16_100 reference_value: -1.953 group: HBCNO tags: "C-O,C1-O1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.17 ethane ... trioxane shortname: 1.08.17_ethane--trioxane geometry: NCIA_D1200:1.08.17_100 reference_value: -2.189 group: HBCNO tags: "C-O,C1-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.18 butane ... diacetonediperoxide shortname: 1.08.18_butane--diacetonediperoxide geometry: NCIA_D1200:1.08.18_100 reference_value: -2.638 group: HBCNO tags: "C-O,C1-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.19 naphthalene ... dimethylether shortname: 1.08.19_naphthalene--dimethylether geometry: NCIA_D1200:1.08.19_100 reference_value: -4.187 group: HBCNO tags: "C-O,C0-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.20 benzene ... dimethylether shortname: 1.08.20_benzene--dimethylether geometry: NCIA_D1200:1.08.20_100 reference_value: -2.787 group: HBCNO tags: "C-O,C0-O1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.21 naphthalene ... trioxane shortname: 1.08.21_naphthalene--trioxane geometry: NCIA_D1200:1.08.21_100 reference_value: -3.353 group: HBCNO tags: "C-O,C0-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.22 cyclopentane ... dimethylether shortname: 1.08.22_cyclopentane--dimethylether geometry: NCIA_D1200:1.08.22_100 reference_value: -2.864 group: HBCNO tags: "C-O,C1c-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.23 cyclopentane ... trioxane shortname: 1.08.23_cyclopentane--trioxane geometry: NCIA_D1200:1.08.23_100 reference_value: -3.356 group: HBCNO tags: "C-O,C1c-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.24 cyclohexane ... trioxane shortname: 1.08.24_cyclohexane--trioxane geometry: NCIA_D1200:1.08.24_100 reference_value: -2.826 group: HBCNO tags: "C-O,C1c-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.25 cyclohexane ... dimethylperoxide shortname: 1.08.25_cyclohexane--dimethylperoxide geometry: NCIA_D1200:1.08.25_100 reference_value: -2.798 group: HBCNO tags: "C-O,C1c-O1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.26 ethene ... trioxane shortname: 1.08.26_ethene--trioxane geometry: NCIA_D1200:1.08.26_100 reference_value: -2.698 group: HBCNO tags: "C-O,C2-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.27 butadinene ... dimethylperoxide shortname: 1.08.27_butadinene--dimethylperoxide geometry: NCIA_D1200:1.08.27_100 reference_value: -3.320 group: HBCNO tags: "C-O,C2-O1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.28 cyclopentadiene ... dimethylperoxide shortname: 1.08.28_cyclopentadiene--dimethylperoxide geometry: NCIA_D1200:1.08.28_100 reference_value: -3.558 group: HBCNO tags: "C-O,C2-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.29 nonbornadiene ... dimethylperoxide shortname: 1.08.29_nonbornadiene--dimethylperoxide geometry: NCIA_D1200:1.08.29_100 reference_value: -3.043 group: HBCNO tags: "C-O,C2-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.30 propyne ... dimethylperoxide shortname: 1.08.30_propyne--dimethylperoxide geometry: NCIA_D1200:1.08.30_100 reference_value: -3.163 group: HBCNO tags: "C-O,C3-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.31 butadyine ... dimethylperoxide shortname: 1.08.31_butadyine--dimethylperoxide geometry: NCIA_D1200:1.08.31_100 reference_value: -2.061 group: HBCNO tags: "C-O,C3-O1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.32 neohexane ... hydogenperoxide shortname: 1.08.32_neohexane--hydogenperoxide geometry: NCIA_D1200:1.08.32_100 reference_value: -2.390 group: HBCNO tags: "C-O,C1n-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.33 neopentane ... trioxane shortname: 1.08.33_neopentane--trioxane geometry: NCIA_D1200:1.08.33_100 reference_value: -2.754 group: HBCNO tags: "C-O,C1n-O1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.34 neopentane ... hydogenperoxide shortname: 1.08.34_neopentane--hydogenperoxide geometry: NCIA_D1200:1.08.34_100 reference_value: -2.211 group: HBCNO tags: "C-O,C1n-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.35 neopentane ... formaldehyde shortname: 1.08.35_neopentane--formaldehyde geometry: NCIA_D1200:1.08.35_100 reference_value: -1.834 group: HBCNO tags: "C-O,C1n-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.36 neohexane ... acetone shortname: 1.08.36_neohexane--acetone geometry: NCIA_D1200:1.08.36_100 reference_value: -2.709 group: HBCNO tags: "C-O,C1n-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.37 neopentane ... carbon_dioxide shortname: 1.08.37_neopentane--carbon_dioxide geometry: NCIA_D1200:1.08.37_100 reference_value: -1.841 group: HBCNO tags: "C-O,C1n-O2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.38 neohexane ... formaldehyde shortname: 1.08.38_neohexane--formaldehyde geometry: NCIA_D1200:1.08.38_100 reference_value: -1.864 group: HBCNO tags: "C-O,C1n-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.39 cyclopentadiene ... carbon_dioxide shortname: 1.08.39_cyclopentadiene--carbon_dioxide geometry: NCIA_D1200:1.08.39_100 reference_value: -3.323 group: HBCNO tags: "C-O,C2-O2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08.40 cyclopentadiene ... formaldehyde shortname: 1.08.40_cyclopentadiene--formaldehyde geometry: NCIA_D1200:1.08.40_100 reference_value: -2.581 group: HBCNO tags: "C-O,C2-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.01 cyclobutadiene ... borazine shortname: 1.09.01_cyclobutadiene--borazine geometry: NCIA_D1200:1.09.01_100 reference_value: -3.023 group: HBCNO tags: "C-B,C2-B0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.02 ethene ... borazine shortname: 1.09.02_ethene--borazine geometry: NCIA_D1200:1.09.02_100 reference_value: -1.824 group: HBCNO tags: "C-B,C2-B0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.03 propene ... borazine shortname: 1.09.03_propene--borazine geometry: NCIA_D1200:1.09.03_100 reference_value: -2.080 group: HBCNO tags: "C-B,C2-B0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.04 nonbornadiene ... borazine shortname: 1.09.04_nonbornadiene--borazine geometry: NCIA_D1200:1.09.04_100 reference_value: -4.076 group: HBCNO tags: "C-B,C2-B0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.05 butadinene ... borazine shortname: 1.09.05_butadinene--borazine geometry: NCIA_D1200:1.09.05_100 reference_value: -2.843 group: HBCNO tags: "C-B,C2-B0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.06 butadinene ... diborane shortname: 1.09.06_butadinene--diborane geometry: NCIA_D1200:1.09.06_100 reference_value: -2.544 group: HBCNO tags: "C-B,C2-B,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.07 ethene ... arachnopentaborane shortname: 1.09.07_ethene--arachnopentaborane geometry: NCIA_D1200:1.09.07_100 reference_value: -2.648 group: HBCNO tags: "C-B,C2-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.08 propene ... diborane shortname: 1.09.08_propene--diborane geometry: NCIA_D1200:1.09.08_100 reference_value: -2.221 group: HBCNO tags: "C-B,C2-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.09 cyclopentadiene ... nidopentaborane shortname: 1.09.09_cyclopentadiene--nidopentaborane geometry: NCIA_D1200:1.09.09_100 reference_value: -2.611 group: HBCNO tags: "C-B,C2-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.10 cyclobutadiene ... diborane shortname: 1.09.10_cyclobutadiene--diborane geometry: NCIA_D1200:1.09.10_100 reference_value: -2.950 group: HBCNO tags: "C-B,C2-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.11 ethyne ... nidopentaborane shortname: 1.09.11_ethyne--nidopentaborane geometry: NCIA_D1200:1.09.11_100 reference_value: -1.967 group: HBCNO tags: "C-B,C3-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.12 propyne ... diborane shortname: 1.09.12_propyne--diborane geometry: NCIA_D1200:1.09.12_100 reference_value: -2.355 group: HBCNO tags: "C-B,C3-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.13 butadyine ... diborane shortname: 1.09.13_butadyine--diborane geometry: NCIA_D1200:1.09.13_100 reference_value: -2.095 group: HBCNO tags: "C-B,C3-B,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.14 propyne ... nidopentaborane shortname: 1.09.14_propyne--nidopentaborane geometry: NCIA_D1200:1.09.14_100 reference_value: -1.614 group: HBCNO tags: "C-B,C3-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.15 butadyine ... arachnopentaborane shortname: 1.09.15_butadyine--arachnopentaborane geometry: NCIA_D1200:1.09.15_100 reference_value: -3.633 group: HBCNO tags: "C-B,C3-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.16 toluene ... borazine shortname: 1.09.16_toluene--borazine geometry: NCIA_D1200:1.09.16_100 reference_value: -4.382 group: HBCNO tags: "C-B,C0-B0,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.17 benzene ... borazine shortname: 1.09.17_benzene--borazine geometry: NCIA_D1200:1.09.17_100 reference_value: -3.412 group: HBCNO tags: "C-B,C0-B0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.18 naphthalene ... borazine shortname: 1.09.18_naphthalene--borazine geometry: NCIA_D1200:1.09.18_100 reference_value: -5.492 group: HBCNO tags: "C-B,C0-B0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.19 toluene ... diborane shortname: 1.09.19_toluene--diborane geometry: NCIA_D1200:1.09.19_100 reference_value: -4.335 group: HBCNO tags: "C-B,C0-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.20 benzene ... diborane shortname: 1.09.20_benzene--diborane geometry: NCIA_D1200:1.09.20_100 reference_value: -3.779 group: HBCNO tags: "C-B,C0-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.21 naphthalene ... nidopentaborane shortname: 1.09.21_naphthalene--nidopentaborane geometry: NCIA_D1200:1.09.21_100 reference_value: -3.749 group: HBCNO tags: "C-B,C0-B,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.22 butane ... diborane shortname: 1.09.22_butane--diborane geometry: NCIA_D1200:1.09.22_100 reference_value: -1.943 group: HBCNO tags: "C-B,C1-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.23 propane ... nidopentaborane shortname: 1.09.23_propane--nidopentaborane geometry: NCIA_D1200:1.09.23_100 reference_value: -2.311 group: HBCNO tags: "C-B,C1-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.24 ethane ... nidopentaborane shortname: 1.09.24_ethane--nidopentaborane geometry: NCIA_D1200:1.09.24_100 reference_value: -1.965 group: HBCNO tags: "C-B,C1-B,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.25 cyclopentane ... borazine shortname: 1.09.25_cyclopentane--borazine geometry: NCIA_D1200:1.09.25_100 reference_value: -3.037 group: HBCNO tags: "C-B,C1c-B0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.26 cyclopentane ... arachnopentaborane shortname: 1.09.26_cyclopentane--arachnopentaborane geometry: NCIA_D1200:1.09.26_100 reference_value: -3.125 group: HBCNO tags: "C-B,C1c-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.27 cyclopentane ... nidopentaborane shortname: 1.09.27_cyclopentane--nidopentaborane geometry: NCIA_D1200:1.09.27_100 reference_value: -2.724 group: HBCNO tags: "C-B,C1c-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.28 cyclopentane ... diborane shortname: 1.09.28_cyclopentane--diborane geometry: NCIA_D1200:1.09.28_100 reference_value: -2.248 group: HBCNO tags: "C-B,C1c-B,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.29 pentane ... borazine shortname: 1.09.29_pentane--borazine geometry: NCIA_D1200:1.09.29_100 reference_value: -3.496 group: HBCNO tags: "C-B,C1-B0,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.30 isopentane ... borazine shortname: 1.09.30_isopentane--borazine geometry: NCIA_D1200:1.09.30_100 reference_value: -2.821 group: HBCNO tags: "C-B,C1-B0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.31 propane ... borazine shortname: 1.09.31_propane--borazine geometry: NCIA_D1200:1.09.31_100 reference_value: -2.377 group: HBCNO tags: "C-B,C1-B0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.32 neohexane ... borazine shortname: 1.09.32_neohexane--borazine geometry: NCIA_D1200:1.09.32_100 reference_value: -3.001 group: HBCNO tags: "C-B,C1n-B0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.33 neohexane ... arachnopentaborane shortname: 1.09.33_neohexane--arachnopentaborane geometry: NCIA_D1200:1.09.33_100 reference_value: -2.997 group: HBCNO tags: "C-B,C1n-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.34 neopentane ... diborane shortname: 1.09.34_neopentane--diborane geometry: NCIA_D1200:1.09.34_100 reference_value: -1.543 group: HBCNO tags: "C-B,C1n-B,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09.35 butadyine ... borazine shortname: 1.09.35_butadyine--borazine geometry: NCIA_D1200:1.09.35_100 reference_value: -2.201 group: HBCNO tags: "C-B,C3-B0,equilibrium,scaling=1.00,cluster050,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.01 135triazine ... 135triazine shortname: 1.10.01_135triazine--135triazine geometry: NCIA_D1200:1.10.01_100 reference_value: -4.146 group: HBCNO tags: "N-N,N0-N0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.02 135triazine ... methylamine shortname: 1.10.02_135triazine--methylamine geometry: NCIA_D1200:1.10.02_100 reference_value: -2.193 group: HBCNO tags: "N-N,N0-N1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.03 135triazine ... methylazide shortname: 1.10.03_135triazine--methylazide geometry: NCIA_D1200:1.10.03_100 reference_value: -4.020 group: HBCNO tags: "N-N,N0-N2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.04 135triazine ... 124triazole shortname: 1.10.04_135triazine--124triazole geometry: NCIA_D1200:1.10.04_100 reference_value: -3.818 group: HBCNO tags: "N-N,N0-N2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.05 135triazine ... nitrogen shortname: 1.10.05_135triazine--nitrogen geometry: NCIA_D1200:1.10.05_100 reference_value: -1.331 group: HBCNO tags: "N-N,N0-N3,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.06 135triazine ... diazomethane shortname: 1.10.06_135triazine--diazomethane geometry: NCIA_D1200:1.10.06_100 reference_value: -3.163 group: HBCNO tags: "N-N,N0-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.07 124triazole ... nitrogen shortname: 1.10.07_124triazole--nitrogen geometry: NCIA_D1200:1.10.07_100 reference_value: -1.545 group: HBCNO tags: "N-N,N2-N3,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.08 124triazole ... diazomethane shortname: 1.10.08_124triazole--diazomethane geometry: NCIA_D1200:1.10.08_100 reference_value: -3.015 group: HBCNO tags: "N-N,N2-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.09 diazomethane ... diazomethane shortname: 1.10.09_diazomethane--diazomethane geometry: NCIA_D1200:1.10.09_100 reference_value: -2.687 group: HBCNO tags: "N-N,N3-N3,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.10 diazomethane ... nitrogen shortname: 1.10.10_diazomethane--nitrogen geometry: NCIA_D1200:1.10.10_100 reference_value: -1.054 group: HBCNO tags: "N-N,N3-N3,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10.11 methylamine ... nitrogen shortname: 1.10.11_methylamine--nitrogen geometry: NCIA_D1200:1.10.11_100 reference_value: -0.796 group: HBCNO tags: "N-N,N1-N3,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.01 135triazine ... diacetonediperoxide shortname: 1.11.01_135triazine--diacetonediperoxide geometry: NCIA_D1200:1.11.01_100 reference_value: -4.378 group: HBCNO tags: "N-O,N0-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.02 135triazine ... dimethylperoxide shortname: 1.11.02_135triazine--dimethylperoxide geometry: NCIA_D1200:1.11.02_100 reference_value: -4.842 group: HBCNO tags: "N-O,N0-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.03 135triazine ... dimethylether shortname: 1.11.03_135triazine--dimethylether geometry: NCIA_D1200:1.11.03_100 reference_value: -4.124 group: HBCNO tags: "N-O,N0-O1,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.04 nitrogen ... dimethylether shortname: 1.11.04_nitrogen--dimethylether geometry: NCIA_D1200:1.11.04_100 reference_value: -1.144 group: HBCNO tags: "N-O,N3-O1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.05 nitrogen ... diacetonediperoxide shortname: 1.11.05_nitrogen--diacetonediperoxide geometry: NCIA_D1200:1.11.05_100 reference_value: -1.529 group: HBCNO tags: "N-O,N3-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.06 diazomethane ... trioxane shortname: 1.11.06_diazomethane--trioxane geometry: NCIA_D1200:1.11.06_100 reference_value: -4.258 group: HBCNO tags: "N-O,N3-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.07 diazomethane ... dimethylperoxide shortname: 1.11.07_diazomethane--dimethylperoxide geometry: NCIA_D1200:1.11.07_100 reference_value: -3.628 group: HBCNO tags: "N-O,N3-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.08 nitrogen ... formaldehyde shortname: 1.11.08_nitrogen--formaldehyde geometry: NCIA_D1200:1.11.08_100 reference_value: -1.064 group: HBCNO tags: "N-O,N3-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.09 nitrogen ... carbon_dioxide shortname: 1.11.09_nitrogen--carbon_dioxide geometry: NCIA_D1200:1.11.09_100 reference_value: -0.946 group: HBCNO tags: "N-O,N3-O2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.10 diazomethane ... acetone shortname: 1.11.10_diazomethane--acetone geometry: NCIA_D1200:1.11.10_100 reference_value: -4.452 group: HBCNO tags: "N-O,N3-O2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.11 methylamine ... carbon_dioxide shortname: 1.11.11_methylamine--carbon_dioxide geometry: NCIA_D1200:1.11.11_100 reference_value: -1.449 group: HBCNO tags: "N-O,N1-O2,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11.12 methylazide ... carbon_dioxide shortname: 1.11.12_methylazide--carbon_dioxide geometry: NCIA_D1200:1.11.12_100 reference_value: -2.345 group: HBCNO tags: "N-O,N2-O2,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.01 135triazine ... nidopentaborane shortname: 1.12.01_135triazine--nidopentaborane geometry: NCIA_D1200:1.12.01_100 reference_value: -3.125 group: HBCNO tags: "N-B,N0-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.02 135triazine ... arachnopentaborane shortname: 1.12.02_135triazine--arachnopentaborane geometry: NCIA_D1200:1.12.02_100 reference_value: -3.716 group: HBCNO tags: "N-B,N0-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.03 135triazine ... diborane shortname: 1.12.03_135triazine--diborane geometry: NCIA_D1200:1.12.03_100 reference_value: -2.342 group: HBCNO tags: "N-B,N0-B,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.04 methylamine ... diborane shortname: 1.12.04_methylamine--diborane geometry: NCIA_D1200:1.12.04_100 reference_value: -1.499 group: HBCNO tags: "N-B,N1-B,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.05 diazene ... nidopentaborane shortname: 1.12.05_diazene--nidopentaborane geometry: NCIA_D1200:1.12.05_100 reference_value: -3.102 group: HBCNO tags: "N-B,N2-B,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.06 hydrogenazide ... arachnopentaborane shortname: 1.12.06_hydrogenazide--arachnopentaborane geometry: NCIA_D1200:1.12.06_100 reference_value: -2.525 group: HBCNO tags: "N-B,N2-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.07 methylazide ... arachnopentaborane shortname: 1.12.07_methylazide--arachnopentaborane geometry: NCIA_D1200:1.12.07_100 reference_value: -4.137 group: HBCNO tags: "N-B,N2-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.08 124triazole ... arachnopentaborane shortname: 1.12.08_124triazole--arachnopentaborane geometry: NCIA_D1200:1.12.08_100 reference_value: -4.326 group: HBCNO tags: "N-B,N2-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.09 methylazide ... borazine shortname: 1.12.09_methylazide--borazine geometry: NCIA_D1200:1.12.09_100 reference_value: -3.879 group: HBCNO tags: "N-B,N2-B0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.10 nitrogen ... borazine shortname: 1.12.10_nitrogen--borazine geometry: NCIA_D1200:1.12.10_100 reference_value: -1.151 group: HBCNO tags: "N-B,N3-B0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.11 diazomethane ... borazine shortname: 1.12.11_diazomethane--borazine geometry: NCIA_D1200:1.12.11_100 reference_value: -2.617 group: HBCNO tags: "N-B,N3-B0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.12 diazomethane ... nidopentaborane shortname: 1.12.12_diazomethane--nidopentaborane geometry: NCIA_D1200:1.12.12_100 reference_value: -2.735 group: HBCNO tags: "N-B,N3-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.13 nitrogen ... diborane shortname: 1.12.13_nitrogen--diborane geometry: NCIA_D1200:1.12.13_100 reference_value: -0.687 group: HBCNO tags: "N-B,N3-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.14 nitrogen ... nidopentaborane shortname: 1.12.14_nitrogen--nidopentaborane geometry: NCIA_D1200:1.12.14_100 reference_value: -0.995 group: HBCNO tags: "N-B,N3-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12.15 diazomethane ... diborane shortname: 1.12.15_diazomethane--diborane geometry: NCIA_D1200:1.12.15_100 reference_value: -2.119 group: HBCNO tags: "N-B,N3-B,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.01 dimethylperoxide ... dimethylperoxide shortname: 1.13.01_dimethylperoxide--dimethylperoxide geometry: NCIA_D1200:1.13.01_100 reference_value: -3.524 group: HBCNO tags: "O-O,O1-O1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.02 dimethylether ... dimethylether shortname: 1.13.02_dimethylether--dimethylether geometry: NCIA_D1200:1.13.02_100 reference_value: -3.183 group: HBCNO tags: "O-O,O1-O1,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13.03 dimethylether ... carbon_dioxide shortname: 1.13.03_dimethylether--carbon_dioxide geometry: NCIA_D1200:1.13.03_100 reference_value: -1.191 group: HBCNO tags: "O-O,O1-O2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.01 diacetonediperoxide ... borazine shortname: 1.14.01_diacetonediperoxide--borazine geometry: NCIA_D1200:1.14.01_100 reference_value: -3.603 group: HBCNO tags: "O-B,O1-B0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.02 diacetonediperoxide ... diborane shortname: 1.14.02_diacetonediperoxide--diborane geometry: NCIA_D1200:1.14.02_100 reference_value: -3.624 group: HBCNO tags: "O-B,O1-B,equilibrium,scaling=1.00,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.03 diacetonediperoxide ... nidopentaborane shortname: 1.14.03_diacetonediperoxide--nidopentaborane geometry: NCIA_D1200:1.14.03_100 reference_value: -4.036 group: HBCNO tags: "O-B,O1-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.04 trioxane ... nidopentaborane shortname: 1.14.04_trioxane--nidopentaborane geometry: NCIA_D1200:1.14.04_100 reference_value: -5.358 group: HBCNO tags: "O-B,O1-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.05 acetone ... arachnopentaborane shortname: 1.14.05_acetone--arachnopentaborane geometry: NCIA_D1200:1.14.05_100 reference_value: -3.958 group: HBCNO tags: "O-B,O2-B,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.06 carbon_dioxide ... borazine shortname: 1.14.06_carbon_dioxide--borazine geometry: NCIA_D1200:1.14.06_100 reference_value: -2.133 group: HBCNO tags: "O-B,O2-B0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14.07 formaldehyde ... borazine shortname: 1.14.07_formaldehyde--borazine geometry: NCIA_D1200:1.14.07_100 reference_value: -2.206 group: HBCNO tags: "O-B,O2-B0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.01 arachnopentaborane ... diborane shortname: 1.15.01_arachnopentaborane--diborane geometry: NCIA_D1200:1.15.01_100 reference_value: -2.431 group: HBCNO tags: "B-B,equilibrium,scaling=1.00,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.02 diborane ... diborane shortname: 1.15.02_diborane--diborane geometry: NCIA_D1200:1.15.02_100 reference_value: -1.249 group: HBCNO tags: "B-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.03 nidopentaborane ... arachnopentaborane shortname: 1.15.03_nidopentaborane--arachnopentaborane geometry: NCIA_D1200:1.15.03_100 reference_value: -3.867 group: HBCNO tags: "B-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.04 arachnopentaborane ... arachnopentaborane shortname: 1.15.04_arachnopentaborane--arachnopentaborane geometry: NCIA_D1200:1.15.04_100 reference_value: -3.856 group: HBCNO tags: "B-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.05 nidopentaborane ... diborane shortname: 1.15.05_nidopentaborane--diborane geometry: NCIA_D1200:1.15.05_100 reference_value: -2.269 group: HBCNO tags: "B-B,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.06 nidopentaborane ... borazine shortname: 1.15.06_nidopentaborane--borazine geometry: NCIA_D1200:1.15.06_100 reference_value: -2.458 group: HBCNO tags: "B-B,B-B0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.07 diborane ... borazine shortname: 1.15.07_diborane--borazine geometry: NCIA_D1200:1.15.07_100 reference_value: -2.757 group: HBCNO tags: "B-B,B-B0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15.08 arachnopentaborane ... borazine shortname: 1.15.08_arachnopentaborane--borazine geometry: NCIA_D1200:1.15.08_100 reference_value: -4.019 group: HBCNO tags: "B-B,B-B0,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.01 hydrogen ... phosphorine shortname: 2.01.01_hydrogen--phosphorine geometry: NCIA_D1200:2.01.01_100 reference_value: -0.965 group: PS tags: "H-P,H-P0,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.02 hydrogen ... phosphorus4 shortname: 2.01.02_hydrogen--phosphorus4 geometry: NCIA_D1200:2.01.02_100 reference_value: -0.559 group: PS tags: "H-P,H-P1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.03 hydrogen ... diphosphine shortname: 2.01.03_hydrogen--diphosphine geometry: NCIA_D1200:2.01.03_100 reference_value: -0.527 group: PS tags: "H-P,H-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01.04 hydrogen ... diphosphene shortname: 2.01.04_hydrogen--diphosphene geometry: NCIA_D1200:2.01.04_100 reference_value: -0.274 group: PS tags: "H-P,H-P2,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.01 hydrogen ... thiophene shortname: 2.02.01_hydrogen--thiophene geometry: NCIA_D1200:2.02.01_100 reference_value: -1.023 group: PS tags: "H-S,H-S0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.02 hydrogen ... dimethyldisulfide shortname: 2.02.02_hydrogen--dimethyldisulfide geometry: NCIA_D1200:2.02.02_100 reference_value: -0.782 group: PS tags: "H-S,H-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.03 hydrogen ... sulfur shortname: 2.02.03_hydrogen--sulfur geometry: NCIA_D1200:2.02.03_100 reference_value: -0.615 group: PS tags: "H-S,H-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.04 hydrogen ... dithiethane shortname: 2.02.04_hydrogen--dithiethane geometry: NCIA_D1200:2.02.04_100 reference_value: -1.218 group: PS tags: "H-S,H-S1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.05 hydrogen ... carbondisulfide shortname: 2.02.05_hydrogen--carbondisulfide geometry: NCIA_D1200:2.02.05_100 reference_value: -0.554 group: PS tags: "H-S,H-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.06 hydrogen ... thioacetone shortname: 2.02.06_hydrogen--thioacetone geometry: NCIA_D1200:2.02.06_100 reference_value: -0.847 group: PS tags: "H-S,H-S2,equilibrium,scaling=1.00,cluster050,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02.07 hydrogen ... trithiane shortname: 2.02.07_hydrogen--trithiane geometry: NCIA_D1200:2.02.07_100 reference_value: -0.863 group: PS tags: "H-S,H-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.01 cyclohexane ... diphosphine shortname: 2.03.01_cyclohexane--diphosphine geometry: NCIA_D1200:2.03.01_100 reference_value: -2.348 group: PS tags: "C-P,C1c-P1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.02 cyclopentane ... phosphorus4 shortname: 2.03.02_cyclopentane--phosphorus4 geometry: NCIA_D1200:2.03.02_100 reference_value: -3.245 group: PS tags: "C-P,C1c-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.03 cyclopentane ... diphosphine shortname: 2.03.03_cyclopentane--diphosphine geometry: NCIA_D1200:2.03.03_100 reference_value: -2.343 group: PS tags: "C-P,C1c-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.04 cyclopentane ... phosphine shortname: 2.03.04_cyclopentane--phosphine geometry: NCIA_D1200:2.03.04_100 reference_value: -1.802 group: PS tags: "C-P,C1c-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.05 cyclohexane ... phosphorus4 shortname: 2.03.05_cyclohexane--phosphorus4 geometry: NCIA_D1200:2.03.05_100 reference_value: -2.962 group: PS tags: "C-P,C1c-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.06 propane ... phosphine shortname: 2.03.06_propane--phosphine geometry: NCIA_D1200:2.03.06_100 reference_value: -1.374 group: PS tags: "C-P,C1-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.07 hexane ... phosphorus4 shortname: 2.03.07_hexane--phosphorus4 geometry: NCIA_D1200:2.03.07_100 reference_value: -3.826 group: PS tags: "C-P,C1-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.08 pentane ... phosphorus4 shortname: 2.03.08_pentane--phosphorus4 geometry: NCIA_D1200:2.03.08_100 reference_value: -3.480 group: PS tags: "C-P,C1-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.09 propane ... diphosphine shortname: 2.03.09_propane--diphosphine geometry: NCIA_D1200:2.03.09_100 reference_value: -2.350 group: PS tags: "C-P,C1-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.10 23dimethylbutane ... diphosphine shortname: 2.03.10_23dimethylbutane--diphosphine geometry: NCIA_D1200:2.03.10_100 reference_value: -2.740 group: PS tags: "C-P,C1-P1,equilibrium,scaling=1.00,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.11 naphthalene ... diphosphine shortname: 2.03.11_naphthalene--diphosphine geometry: NCIA_D1200:2.03.11_100 reference_value: -5.134 group: PS tags: "C-P,C0-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.12 benzene ... phosphorus4 shortname: 2.03.12_benzene--phosphorus4 geometry: NCIA_D1200:2.03.12_100 reference_value: -3.974 group: PS tags: "C-P,C0-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.13 benzene ... diphosphine shortname: 2.03.13_benzene--diphosphine geometry: NCIA_D1200:2.03.13_100 reference_value: -4.040 group: PS tags: "C-P,C0-P1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.14 toluene ... phosphorus4 shortname: 2.03.14_toluene--phosphorus4 geometry: NCIA_D1200:2.03.14_100 reference_value: -4.860 group: PS tags: "C-P,C0-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.15 toluene ... diphosphine shortname: 2.03.15_toluene--diphosphine geometry: NCIA_D1200:2.03.15_100 reference_value: -4.948 group: PS tags: "C-P,C0-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.16 neohexane ... phosphorus4 shortname: 2.03.16_neohexane--phosphorus4 geometry: NCIA_D1200:2.03.16_100 reference_value: -3.126 group: PS tags: "C-P,C1n-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.17 neopentane ... phosphorus4 shortname: 2.03.17_neopentane--phosphorus4 geometry: NCIA_D1200:2.03.17_100 reference_value: -2.458 group: PS tags: "C-P,C1n-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.18 neopentane ... phosphine shortname: 2.03.18_neopentane--phosphine geometry: NCIA_D1200:2.03.18_100 reference_value: -1.278 group: PS tags: "C-P,C1n-P1,equilibrium,scaling=1.00,cluster050,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.19 neohexane ... diphosphine shortname: 2.03.19_neohexane--diphosphine geometry: NCIA_D1200:2.03.19_100 reference_value: -2.702 group: PS tags: "C-P,C1n-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.20 neopentane ... diphosphine shortname: 2.03.20_neopentane--diphosphine geometry: NCIA_D1200:2.03.20_100 reference_value: -1.585 group: PS tags: "C-P,C1n-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.21 benzene ... phosphorine shortname: 2.03.21_benzene--phosphorine geometry: NCIA_D1200:2.03.21_100 reference_value: -3.480 group: PS tags: "C-P,C0-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.22 toluene ... phosphorine shortname: 2.03.22_toluene--phosphorine geometry: NCIA_D1200:2.03.22_100 reference_value: -4.035 group: PS tags: "C-P,C0-P0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.23 propane ... phosphorine shortname: 2.03.23_propane--phosphorine geometry: NCIA_D1200:2.03.23_100 reference_value: -2.919 group: PS tags: "C-P,C1-P0,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.24 isopentane ... phosphorine shortname: 2.03.24_isopentane--phosphorine geometry: NCIA_D1200:2.03.24_100 reference_value: -3.435 group: PS tags: "C-P,C1-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.25 butane ... phosphorine shortname: 2.03.25_butane--phosphorine geometry: NCIA_D1200:2.03.25_100 reference_value: -3.493 group: PS tags: "C-P,C1-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.26 cyclohexane ... phosphorine shortname: 2.03.26_cyclohexane--phosphorine geometry: NCIA_D1200:2.03.26_100 reference_value: -3.173 group: PS tags: "C-P,C1c-P0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.27 neohexane ... phosphorine shortname: 2.03.27_neohexane--phosphorine geometry: NCIA_D1200:2.03.27_100 reference_value: -3.082 group: PS tags: "C-P,C1n-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.28 neopentane ... phosphorine shortname: 2.03.28_neopentane--phosphorine geometry: NCIA_D1200:2.03.28_100 reference_value: -2.879 group: PS tags: "C-P,C1n-P0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.29 ethene ... phosphorine shortname: 2.03.29_ethene--phosphorine geometry: NCIA_D1200:2.03.29_100 reference_value: -2.225 group: PS tags: "C-P,C2-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.30 nonbornadiene ... phosphorine shortname: 2.03.30_nonbornadiene--phosphorine geometry: NCIA_D1200:2.03.30_100 reference_value: -3.069 group: PS tags: "C-P,C2-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.31 cyclobutadiene ... phosphorine shortname: 2.03.31_cyclobutadiene--phosphorine geometry: NCIA_D1200:2.03.31_100 reference_value: -2.849 group: PS tags: "C-P,C2-P0,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.32 cyclopentadiene ... phosphorine shortname: 2.03.32_cyclopentadiene--phosphorine geometry: NCIA_D1200:2.03.32_100 reference_value: -3.941 group: PS tags: "C-P,C2-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.33 butadyine ... phosphorine shortname: 2.03.33_butadyine--phosphorine geometry: NCIA_D1200:2.03.33_100 reference_value: -2.317 group: PS tags: "C-P,C3-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.34 ethyne ... phosphorine shortname: 2.03.34_ethyne--phosphorine geometry: NCIA_D1200:2.03.34_100 reference_value: -2.483 group: PS tags: "C-P,C3-P0,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.35 propyne ... phosphorine shortname: 2.03.35_propyne--phosphorine geometry: NCIA_D1200:2.03.35_100 reference_value: -3.114 group: PS tags: "C-P,C3-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.36 ethene ... diphosphine shortname: 2.03.36_ethene--diphosphine geometry: NCIA_D1200:2.03.36_100 reference_value: -2.363 group: PS tags: "C-P,C2-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.37 propene ... phosphorus4 shortname: 2.03.37_propene--phosphorus4 geometry: NCIA_D1200:2.03.37_100 reference_value: -3.014 group: PS tags: "C-P,C2-P1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.38 cyclopentadiene ... diphosphine shortname: 2.03.38_cyclopentadiene--diphosphine geometry: NCIA_D1200:2.03.38_100 reference_value: -3.178 group: PS tags: "C-P,C2-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.39 cyclobutadiene ... phosphine shortname: 2.03.39_cyclobutadiene--phosphine geometry: NCIA_D1200:2.03.39_100 reference_value: -2.272 group: PS tags: "C-P,C2-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.40 propyne ... phosphorus4 shortname: 2.03.40_propyne--phosphorus4 geometry: NCIA_D1200:2.03.40_100 reference_value: -2.822 group: PS tags: "C-P,C3-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.41 propyne ... diphosphine shortname: 2.03.41_propyne--diphosphine geometry: NCIA_D1200:2.03.41_100 reference_value: -3.427 group: PS tags: "C-P,C3-P1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.42 butadyine ... phosphorus4 shortname: 2.03.42_butadyine--phosphorus4 geometry: NCIA_D1200:2.03.42_100 reference_value: -2.672 group: PS tags: "C-P,C3-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.43 butadyine ... diphosphine shortname: 2.03.43_butadyine--diphosphine geometry: NCIA_D1200:2.03.43_100 reference_value: -2.990 group: PS tags: "C-P,C3-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.44 naphthalene ... diphosphene shortname: 2.03.44_naphthalene--diphosphene geometry: NCIA_D1200:2.03.44_100 reference_value: -4.937 group: PS tags: "C-P,C0-P2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.45 benzene ... diphosphene shortname: 2.03.45_benzene--diphosphene geometry: NCIA_D1200:2.03.45_100 reference_value: -3.763 group: PS tags: "C-P,C0-P2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.46 toluene ... diphosphene shortname: 2.03.46_toluene--diphosphene geometry: NCIA_D1200:2.03.46_100 reference_value: -3.682 group: PS tags: "C-P,C0-P2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.47 pentane ... diphosphene shortname: 2.03.47_pentane--diphosphene geometry: NCIA_D1200:2.03.47_100 reference_value: -2.360 group: PS tags: "C-P,C1-P2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.48 ethane ... diphosphene shortname: 2.03.48_ethane--diphosphene geometry: NCIA_D1200:2.03.48_100 reference_value: -1.328 group: PS tags: "C-P,C1-P2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.49 23dimethylbutane ... diphosphene shortname: 2.03.49_23dimethylbutane--diphosphene geometry: NCIA_D1200:2.03.49_100 reference_value: -1.940 group: PS tags: "C-P,C1-P2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.50 isopentane ... diphosphene shortname: 2.03.50_isopentane--diphosphene geometry: NCIA_D1200:2.03.50_100 reference_value: -1.936 group: PS tags: "C-P,C1-P2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.51 cyclopentane ... diphosphene shortname: 2.03.51_cyclopentane--diphosphene geometry: NCIA_D1200:2.03.51_100 reference_value: -2.375 group: PS tags: "C-P,C1c-P2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.52 cyclohexane ... diphosphene shortname: 2.03.52_cyclohexane--diphosphene geometry: NCIA_D1200:2.03.52_100 reference_value: -2.271 group: PS tags: "C-P,C1c-P2,equilibrium,scaling=1.00,cluster020,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.53 neopentane ... diphosphene shortname: 2.03.53_neopentane--diphosphene geometry: NCIA_D1200:2.03.53_100 reference_value: -1.957 group: PS tags: "C-P,C1n-P2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.54 neohexane ... diphosphene shortname: 2.03.54_neohexane--diphosphene geometry: NCIA_D1200:2.03.54_100 reference_value: -1.947 group: PS tags: "C-P,C1n-P2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.55 cyclopentadiene ... diphosphene shortname: 2.03.55_cyclopentadiene--diphosphene geometry: NCIA_D1200:2.03.55_100 reference_value: -2.756 group: PS tags: "C-P,C2-P2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.56 nonbornadiene ... diphosphene shortname: 2.03.56_nonbornadiene--diphosphene geometry: NCIA_D1200:2.03.56_100 reference_value: -2.698 group: PS tags: "C-P,C2-P2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.57 propyne ... diphosphene shortname: 2.03.57_propyne--diphosphene geometry: NCIA_D1200:2.03.57_100 reference_value: -2.114 group: PS tags: "C-P,C3-P2,equilibrium,scaling=1.00,cluster050,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03.58 butadyine ... diphosphene shortname: 2.03.58_butadyine--diphosphene geometry: NCIA_D1200:2.03.58_100 reference_value: -1.975 group: PS tags: "C-P,C3-P2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.01 nonbornadiene ... thiophene shortname: 2.04.01_nonbornadiene--thiophene geometry: NCIA_D1200:2.04.01_100 reference_value: -3.192 group: PS tags: "C-S,C2-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.02 propene ... thiophene shortname: 2.04.02_propene--thiophene geometry: NCIA_D1200:2.04.02_100 reference_value: -2.608 group: PS tags: "C-S,C2-S0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.03 cyclopentadiene ... thiophene shortname: 2.04.03_cyclopentadiene--thiophene geometry: NCIA_D1200:2.04.03_100 reference_value: -2.381 group: PS tags: "C-S,C2-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.04 butadinene ... thiophene shortname: 2.04.04_butadinene--thiophene geometry: NCIA_D1200:2.04.04_100 reference_value: -2.579 group: PS tags: "C-S,C2-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.05 ethene ... thiophene shortname: 2.04.05_ethene--thiophene geometry: NCIA_D1200:2.04.05_100 reference_value: -2.183 group: PS tags: "C-S,C2-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.06 nonbornadiene ... dimethyldisulfide shortname: 2.04.06_nonbornadiene--dimethyldisulfide geometry: NCIA_D1200:2.04.06_100 reference_value: -3.198 group: PS tags: "C-S,C2-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.07 cyclobutadiene ... dithiethane shortname: 2.04.07_cyclobutadiene--dithiethane geometry: NCIA_D1200:2.04.07_100 reference_value: -4.217 group: PS tags: "C-S,C2-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.08 cyclopentadiene ... dimethyldisulfide shortname: 2.04.08_cyclopentadiene--dimethyldisulfide geometry: NCIA_D1200:2.04.08_100 reference_value: -3.722 group: PS tags: "C-S,C2-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.09 cyclobutadiene ... dimethyldisulfide shortname: 2.04.09_cyclobutadiene--dimethyldisulfide geometry: NCIA_D1200:2.04.09_100 reference_value: -2.675 group: PS tags: "C-S,C2-S1,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.10 cyclobutadiene ... dimethylsulfide shortname: 2.04.10_cyclobutadiene--dimethylsulfide geometry: NCIA_D1200:2.04.10_100 reference_value: -1.982 group: PS tags: "C-S,C2-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.11 cyclohexane ... dimethyldisulfide shortname: 2.04.11_cyclohexane--dimethyldisulfide geometry: NCIA_D1200:2.04.11_100 reference_value: -2.453 group: PS tags: "C-S,C1c-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.12 cyclohexane ... dithiethane shortname: 2.04.12_cyclohexane--dithiethane geometry: NCIA_D1200:2.04.12_100 reference_value: -3.577 group: PS tags: "C-S,C1c-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.13 cyclopentane ... dithiethane shortname: 2.04.13_cyclopentane--dithiethane geometry: NCIA_D1200:2.04.13_100 reference_value: -2.727 group: PS tags: "C-S,C1c-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.14 cyclohexane ... dimethylsulfide shortname: 2.04.14_cyclohexane--dimethylsulfide geometry: NCIA_D1200:2.04.14_100 reference_value: -2.552 group: PS tags: "C-S,C1c-S1,equilibrium,scaling=1.00,cluster050,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.15 cyclopentane ... sulfur shortname: 2.04.15_cyclopentane--sulfur geometry: NCIA_D1200:2.04.15_100 reference_value: -4.048 group: PS tags: "C-S,C1c-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.16 naphthalene ... dimethyldisulfide shortname: 2.04.16_naphthalene--dimethyldisulfide geometry: NCIA_D1200:2.04.16_100 reference_value: -5.026 group: PS tags: "C-S,C0-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.17 naphthalene ... dithiethane shortname: 2.04.17_naphthalene--dithiethane geometry: NCIA_D1200:2.04.17_100 reference_value: -5.436 group: PS tags: "C-S,C0-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.18 naphthalene ... sulfur shortname: 2.04.18_naphthalene--sulfur geometry: NCIA_D1200:2.04.18_100 reference_value: -6.112 group: PS tags: "C-S,C0-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.19 toluene ... dimethylsulfide shortname: 2.04.19_toluene--dimethylsulfide geometry: NCIA_D1200:2.04.19_100 reference_value: -4.291 group: PS tags: "C-S,C0-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.20 benzene ... dithiethane shortname: 2.04.20_benzene--dithiethane geometry: NCIA_D1200:2.04.20_100 reference_value: -4.291 group: PS tags: "C-S,C0-S1,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.21 ethane ... dimethyldisulfide shortname: 2.04.21_ethane--dimethyldisulfide geometry: NCIA_D1200:2.04.21_100 reference_value: -2.160 group: PS tags: "C-S,C1-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.22 isopentane ... sulfur shortname: 2.04.22_isopentane--sulfur geometry: NCIA_D1200:2.04.22_100 reference_value: -2.974 group: PS tags: "C-S,C1-S1,equilibrium,scaling=1.00,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.23 butane ... dithiethane shortname: 2.04.23_butane--dithiethane geometry: NCIA_D1200:2.04.23_100 reference_value: -3.740 group: PS tags: "C-S,C1-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.24 hexane ... sulfur shortname: 2.04.24_hexane--sulfur geometry: NCIA_D1200:2.04.24_100 reference_value: -4.157 group: PS tags: "C-S,C1-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.25 pentane ... dimethyldisulfide shortname: 2.04.25_pentane--dimethyldisulfide geometry: NCIA_D1200:2.04.25_100 reference_value: -3.342 group: PS tags: "C-S,C1-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.26 naphthalene ... carbondisulfide shortname: 2.04.26_naphthalene--carbondisulfide geometry: NCIA_D1200:2.04.26_100 reference_value: -3.253 group: PS tags: "C-S,C0-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.27 benzene ... carbondisulfide shortname: 2.04.27_benzene--carbondisulfide geometry: NCIA_D1200:2.04.27_100 reference_value: -3.027 group: PS tags: "C-S,C0-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.28 naphthalene ... thioacetone shortname: 2.04.28_naphthalene--thioacetone geometry: NCIA_D1200:2.04.28_100 reference_value: -6.353 group: PS tags: "C-S,C0-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.29 benzene ... trithiane shortname: 2.04.29_benzene--trithiane geometry: NCIA_D1200:2.04.29_100 reference_value: -5.573 group: PS tags: "C-S,C0-S2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.30 benzene ... thioacetone shortname: 2.04.30_benzene--thioacetone geometry: NCIA_D1200:2.04.30_100 reference_value: -4.343 group: PS tags: "C-S,C0-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.31 hexane ... carbondisulfide shortname: 2.04.31_hexane--carbondisulfide geometry: NCIA_D1200:2.04.31_100 reference_value: -3.260 group: PS tags: "C-S,C1-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.32 pentane ... trithiane shortname: 2.04.32_pentane--trithiane geometry: NCIA_D1200:2.04.32_100 reference_value: -3.700 group: PS tags: "C-S,C1-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.33 propane ... carbondisulfide shortname: 2.04.33_propane--carbondisulfide geometry: NCIA_D1200:2.04.33_100 reference_value: -2.258 group: PS tags: "C-S,C1-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.34 propane ... trithiane shortname: 2.04.34_propane--trithiane geometry: NCIA_D1200:2.04.34_100 reference_value: -2.829 group: PS tags: "C-S,C1-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.35 butane ... carbondisulfide shortname: 2.04.35_butane--carbondisulfide geometry: NCIA_D1200:2.04.35_100 reference_value: -2.425 group: PS tags: "C-S,C1-S2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.36 ethene ... thioacetone shortname: 2.04.36_ethene--thioacetone geometry: NCIA_D1200:2.04.36_100 reference_value: -2.482 group: PS tags: "C-S,C2-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.37 butadinene ... thioacetone shortname: 2.04.37_butadinene--thioacetone geometry: NCIA_D1200:2.04.37_100 reference_value: -3.740 group: PS tags: "C-S,C2-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.38 ethene ... carbondisulfide shortname: 2.04.38_ethene--carbondisulfide geometry: NCIA_D1200:2.04.38_100 reference_value: -1.599 group: PS tags: "C-S,C2-S2,equilibrium,scaling=1.00,cluster050,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.39 nonbornadiene ... carbondisulfide shortname: 2.04.39_nonbornadiene--carbondisulfide geometry: NCIA_D1200:2.04.39_100 reference_value: -3.435 group: PS tags: "C-S,C2-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.40 nonbornadiene ... thioacetone shortname: 2.04.40_nonbornadiene--thioacetone geometry: NCIA_D1200:2.04.40_100 reference_value: -3.419 group: PS tags: "C-S,C2-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.41 cyclopentane ... carbondisulfide shortname: 2.04.41_cyclopentane--carbondisulfide geometry: NCIA_D1200:2.04.41_100 reference_value: -2.877 group: PS tags: "C-S,C1c-S2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.42 cyclohexane ... carbondisulfide shortname: 2.04.42_cyclohexane--carbondisulfide geometry: NCIA_D1200:2.04.42_100 reference_value: -2.678 group: PS tags: "C-S,C1c-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.43 cyclopentane ... thioacetone shortname: 2.04.43_cyclopentane--thioacetone geometry: NCIA_D1200:2.04.43_100 reference_value: -3.366 group: PS tags: "C-S,C1c-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.44 cyclopentane ... trithiane shortname: 2.04.44_cyclopentane--trithiane geometry: NCIA_D1200:2.04.44_100 reference_value: -3.806 group: PS tags: "C-S,C1c-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.45 cyclohexane ... trithiane shortname: 2.04.45_cyclohexane--trithiane geometry: NCIA_D1200:2.04.45_100 reference_value: -3.549 group: PS tags: "C-S,C1c-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.46 neopentane ... trithiane shortname: 2.04.46_neopentane--trithiane geometry: NCIA_D1200:2.04.46_100 reference_value: -2.896 group: PS tags: "C-S,C1n-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.47 neohexane ... thioacetone shortname: 2.04.47_neohexane--thioacetone geometry: NCIA_D1200:2.04.47_100 reference_value: -2.657 group: PS tags: "C-S,C1n-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.48 neohexane ... trithiane shortname: 2.04.48_neohexane--trithiane geometry: NCIA_D1200:2.04.48_100 reference_value: -3.552 group: PS tags: "C-S,C1n-S2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.49 neopentane ... thioacetone shortname: 2.04.49_neopentane--thioacetone geometry: NCIA_D1200:2.04.49_100 reference_value: -2.876 group: PS tags: "C-S,C1n-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.50 neopentane ... carbondisulfide shortname: 2.04.50_neopentane--carbondisulfide geometry: NCIA_D1200:2.04.50_100 reference_value: -2.229 group: PS tags: "C-S,C1n-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.51 toluene ... thiophene shortname: 2.04.51_toluene--thiophene geometry: NCIA_D1200:2.04.51_100 reference_value: -4.198 group: PS tags: "C-S,C0-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.52 naphthalene ... thiophene shortname: 2.04.52_naphthalene--thiophene geometry: NCIA_D1200:2.04.52_100 reference_value: -4.670 group: PS tags: "C-S,C0-S0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.53 butane ... thiophene shortname: 2.04.53_butane--thiophene geometry: NCIA_D1200:2.04.53_100 reference_value: -3.306 group: PS tags: "C-S,C1-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.54 isopentane ... thiophene shortname: 2.04.54_isopentane--thiophene geometry: NCIA_D1200:2.04.54_100 reference_value: -3.042 group: PS tags: "C-S,C1-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.55 ethane ... thiophene shortname: 2.04.55_ethane--thiophene geometry: NCIA_D1200:2.04.55_100 reference_value: -2.231 group: PS tags: "C-S,C1-S0,equilibrium,scaling=1.00,cluster020,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.56 propane ... thiophene shortname: 2.04.56_propane--thiophene geometry: NCIA_D1200:2.04.56_100 reference_value: -2.665 group: PS tags: "C-S,C1-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.57 cyclopentane ... thiophene shortname: 2.04.57_cyclopentane--thiophene geometry: NCIA_D1200:2.04.57_100 reference_value: -3.210 group: PS tags: "C-S,C1c-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.58 cyclohexane ... thiophene shortname: 2.04.58_cyclohexane--thiophene geometry: NCIA_D1200:2.04.58_100 reference_value: -2.975 group: PS tags: "C-S,C1c-S0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.59 neohexane ... thiophene shortname: 2.04.59_neohexane--thiophene geometry: NCIA_D1200:2.04.59_100 reference_value: -3.243 group: PS tags: "C-S,C1n-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.60 neopentane ... thiophene shortname: 2.04.60_neopentane--thiophene geometry: NCIA_D1200:2.04.60_100 reference_value: -2.785 group: PS tags: "C-S,C1n-S0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.61 propyne ... thiophene shortname: 2.04.61_propyne--thiophene geometry: NCIA_D1200:2.04.61_100 reference_value: -2.942 group: PS tags: "C-S,C3-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.62 butadyine ... thiophene shortname: 2.04.62_butadyine--thiophene geometry: NCIA_D1200:2.04.62_100 reference_value: -3.113 group: PS tags: "C-S,C3-S0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.63 ethyne ... thiophene shortname: 2.04.63_ethyne--thiophene geometry: NCIA_D1200:2.04.63_100 reference_value: -2.645 group: PS tags: "C-S,C3-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.64 neopentane ... dimethylsulfide shortname: 2.04.64_neopentane--dimethylsulfide geometry: NCIA_D1200:2.04.64_100 reference_value: -2.679 group: PS tags: "C-S,C1n-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.65 neopentane ... dithiethane shortname: 2.04.65_neopentane--dithiethane geometry: NCIA_D1200:2.04.65_100 reference_value: -3.275 group: PS tags: "C-S,C1n-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.66 neohexane ... dimethyldisulfide shortname: 2.04.66_neohexane--dimethyldisulfide geometry: NCIA_D1200:2.04.66_100 reference_value: -3.096 group: PS tags: "C-S,C1n-S1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.67 neohexane ... dithiethane shortname: 2.04.67_neohexane--dithiethane geometry: NCIA_D1200:2.04.67_100 reference_value: -2.326 group: PS tags: "C-S,C1n-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.68 propyne ... sulfur shortname: 2.04.68_propyne--sulfur geometry: NCIA_D1200:2.04.68_100 reference_value: -2.683 group: PS tags: "C-S,C3-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.69 ethyne ... sulfur shortname: 2.04.69_ethyne--sulfur geometry: NCIA_D1200:2.04.69_100 reference_value: -2.009 group: PS tags: "C-S,C3-S1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.70 propyne ... thioacetone shortname: 2.04.70_propyne--thioacetone geometry: NCIA_D1200:2.04.70_100 reference_value: -3.584 group: PS tags: "C-S,C3-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04.71 propyne ... carbondisulfide shortname: 2.04.71_propyne--carbondisulfide geometry: NCIA_D1200:2.04.71_100 reference_value: -2.033 group: PS tags: "C-S,C3-S2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.01 diazomethane ... diphosphine shortname: 2.05.01_diazomethane--diphosphine geometry: NCIA_D1200:2.05.01_100 reference_value: -2.962 group: PS tags: "N-P,N3-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.02 diazomethane ... phosphorus4 shortname: 2.05.02_diazomethane--phosphorus4 geometry: NCIA_D1200:2.05.02_100 reference_value: -2.442 group: PS tags: "N-P,N3-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.03 nitrogen ... diphosphine shortname: 2.05.03_nitrogen--diphosphine geometry: NCIA_D1200:2.05.03_100 reference_value: -0.911 group: PS tags: "N-P,N3-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.04 diazomethane ... phosphine shortname: 2.05.04_diazomethane--phosphine geometry: NCIA_D1200:2.05.04_100 reference_value: -1.816 group: PS tags: "N-P,N3-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.05 nitrogen ... phosphorus4 shortname: 2.05.05_nitrogen--phosphorus4 geometry: NCIA_D1200:2.05.05_100 reference_value: -0.978 group: PS tags: "N-P,N3-P1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.06 135triazine ... phosphorine shortname: 2.05.06_135triazine--phosphorine geometry: NCIA_D1200:2.05.06_100 reference_value: -4.042 group: PS tags: "N-P,N0-P0,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.07 ammonia ... phosphorine shortname: 2.05.07_ammonia--phosphorine geometry: NCIA_D1200:2.05.07_100 reference_value: -2.225 group: PS tags: "N-P,N1-P0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.08 methylamine ... phosphorine shortname: 2.05.08_methylamine--phosphorine geometry: NCIA_D1200:2.05.08_100 reference_value: -2.942 group: PS tags: "N-P,N1-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.09 methylazide ... phosphorine shortname: 2.05.09_methylazide--phosphorine geometry: NCIA_D1200:2.05.09_100 reference_value: -4.124 group: PS tags: "N-P,N2-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.10 hydrogenazide ... phosphorine shortname: 2.05.10_hydrogenazide--phosphorine geometry: NCIA_D1200:2.05.10_100 reference_value: -4.729 group: PS tags: "N-P,N2-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.11 124triazole ... phosphorine shortname: 2.05.11_124triazole--phosphorine geometry: NCIA_D1200:2.05.11_100 reference_value: -5.489 group: PS tags: "N-P,N2-P0,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.12 diazomethane ... phosphorine shortname: 2.05.12_diazomethane--phosphorine geometry: NCIA_D1200:2.05.12_100 reference_value: -3.459 group: PS tags: "N-P,N3-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.13 nitrogen ... phosphorine shortname: 2.05.13_nitrogen--phosphorine geometry: NCIA_D1200:2.05.13_100 reference_value: -1.485 group: PS tags: "N-P,N3-P0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.14 135triazine ... phosphine shortname: 2.05.14_135triazine--phosphine geometry: NCIA_D1200:2.05.14_100 reference_value: -1.936 group: PS tags: "N-P,N0-P1,equilibrium,scaling=1.00,cluster020,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.15 135triazine ... phosphorus4 shortname: 2.05.15_135triazine--phosphorus4 geometry: NCIA_D1200:2.05.15_100 reference_value: -3.371 group: PS tags: "N-P,N0-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.16 hydrazine ... phosphorus4 shortname: 2.05.16_hydrazine--phosphorus4 geometry: NCIA_D1200:2.05.16_100 reference_value: -2.374 group: PS tags: "N-P,N1-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.17 methylamine ... phosphine shortname: 2.05.17_methylamine--phosphine geometry: NCIA_D1200:2.05.17_100 reference_value: -1.598 group: PS tags: "N-P,N1-P1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.18 135triazine ... diphosphene shortname: 2.05.18_135triazine--diphosphene geometry: NCIA_D1200:2.05.18_100 reference_value: -2.978 group: PS tags: "N-P,N0-P2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.19 hydrogenazide ... diphosphene shortname: 2.05.19_hydrogenazide--diphosphene geometry: NCIA_D1200:2.05.19_100 reference_value: -2.872 group: PS tags: "N-P,N2-P2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05.20 nitrogen ... diphosphene shortname: 2.05.20_nitrogen--diphosphene geometry: NCIA_D1200:2.05.20_100 reference_value: -0.717 group: PS tags: "N-P,N3-P2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.01 diazomethane ... dimethyldisulfide shortname: 2.06.01_diazomethane--dimethyldisulfide geometry: NCIA_D1200:2.06.01_100 reference_value: -3.560 group: PS tags: "N-S,N3-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.02 nitrogen ... dimethyldisulfide shortname: 2.06.02_nitrogen--dimethyldisulfide geometry: NCIA_D1200:2.06.02_100 reference_value: -1.290 group: PS tags: "N-S,N3-S1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.03 diazomethane ... dimethylsulfide shortname: 2.06.03_diazomethane--dimethylsulfide geometry: NCIA_D1200:2.06.03_100 reference_value: -3.907 group: PS tags: "N-S,N3-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.04 diazomethane ... dithiethane shortname: 2.06.04_diazomethane--dithiethane geometry: NCIA_D1200:2.06.04_100 reference_value: -3.701 group: PS tags: "N-S,N3-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.05 nitrogen ... sulfur shortname: 2.06.05_nitrogen--sulfur geometry: NCIA_D1200:2.06.05_100 reference_value: -1.107 group: PS tags: "N-S,N3-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.06 diazomethane ... thioacetone shortname: 2.06.06_diazomethane--thioacetone geometry: NCIA_D1200:2.06.06_100 reference_value: -4.072 group: PS tags: "N-S,N3-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.07 nitrogen ... thioacetone shortname: 2.06.07_nitrogen--thioacetone geometry: NCIA_D1200:2.06.07_100 reference_value: -1.349 group: PS tags: "N-S,N3-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.08 nitrogen ... trithiane shortname: 2.06.08_nitrogen--trithiane geometry: NCIA_D1200:2.06.08_100 reference_value: -1.539 group: PS tags: "N-S,N3-S2,equilibrium,scaling=1.00,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.09 diazomethane ... trithiane shortname: 2.06.09_diazomethane--trithiane geometry: NCIA_D1200:2.06.09_100 reference_value: -4.792 group: PS tags: "N-S,N3-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.10 diazomethane ... carbondisulfide shortname: 2.06.10_diazomethane--carbondisulfide geometry: NCIA_D1200:2.06.10_100 reference_value: -2.183 group: PS tags: "N-S,N3-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.11 135triazine ... thiophene shortname: 2.06.11_135triazine--thiophene geometry: NCIA_D1200:2.06.11_100 reference_value: -3.412 group: PS tags: "N-S,N0-S0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.12 ammonia ... thiophene shortname: 2.06.12_ammonia--thiophene geometry: NCIA_D1200:2.06.12_100 reference_value: -2.277 group: PS tags: "N-S,N1-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.13 methylamine ... thiophene shortname: 2.06.13_methylamine--thiophene geometry: NCIA_D1200:2.06.13_100 reference_value: -3.151 group: PS tags: "N-S,N1-S0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.14 124triazole ... thiophene shortname: 2.06.14_124triazole--thiophene geometry: NCIA_D1200:2.06.14_100 reference_value: -2.976 group: PS tags: "N-S,N2-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.15 methylazide ... thiophene shortname: 2.06.15_methylazide--thiophene geometry: NCIA_D1200:2.06.15_100 reference_value: -4.201 group: PS tags: "N-S,N2-S0,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.16 nitrogen ... thiophene shortname: 2.06.16_nitrogen--thiophene geometry: NCIA_D1200:2.06.16_100 reference_value: -1.517 group: PS tags: "N-S,N3-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.17 diazomethane ... thiophene shortname: 2.06.17_diazomethane--thiophene geometry: NCIA_D1200:2.06.17_100 reference_value: -3.462 group: PS tags: "N-S,N3-S0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.18 methylazide ... dimethyldisulfide shortname: 2.06.18_methylazide--dimethyldisulfide geometry: NCIA_D1200:2.06.18_100 reference_value: -4.438 group: PS tags: "N-S,N2-S1,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.19 124triazole ... dithiethane shortname: 2.06.19_124triazole--dithiethane geometry: NCIA_D1200:2.06.19_100 reference_value: -5.627 group: PS tags: "N-S,N2-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.20 135triazine ... sulfur shortname: 2.06.20_135triazine--sulfur geometry: NCIA_D1200:2.06.20_100 reference_value: -4.343 group: PS tags: "N-S,N0-S1,equilibrium,scaling=1.00,cluster050,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.21 135triazine ... dithiethane shortname: 2.06.21_135triazine--dithiethane geometry: NCIA_D1200:2.06.21_100 reference_value: -5.623 group: PS tags: "N-S,N0-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.22 135triazine ... thioacetone shortname: 2.06.22_135triazine--thioacetone geometry: NCIA_D1200:2.06.22_100 reference_value: -3.892 group: PS tags: "N-S,N0-S2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.23 135triazine ... carbondisulfide shortname: 2.06.23_135triazine--carbondisulfide geometry: NCIA_D1200:2.06.23_100 reference_value: -2.974 group: PS tags: "N-S,N0-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06.24 methylazide ... trithiane shortname: 2.06.24_methylazide--trithiane geometry: NCIA_D1200:2.06.24_100 reference_value: -5.562 group: PS tags: "N-S,N2-S2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.01 trioxane ... phosphorine shortname: 2.07.01_trioxane--phosphorine geometry: NCIA_D1200:2.07.01_100 reference_value: -3.546 group: PS tags: "O-P,O1-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.02 dimethylperoxide ... phosphorine shortname: 2.07.02_dimethylperoxide--phosphorine geometry: NCIA_D1200:2.07.02_100 reference_value: -2.933 group: PS tags: "O-P,O1-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.03 diacetonediperoxide ... phosphorine shortname: 2.07.03_diacetonediperoxide--phosphorine geometry: NCIA_D1200:2.07.03_100 reference_value: -4.342 group: PS tags: "O-P,O1-P0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.04 carbon_dioxide ... phosphorine shortname: 2.07.04_carbon_dioxide--phosphorine geometry: NCIA_D1200:2.07.04_100 reference_value: -2.517 group: PS tags: "O-P,O2-P0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.05 formaldehyde ... phosphorine shortname: 2.07.05_formaldehyde--phosphorine geometry: NCIA_D1200:2.07.05_100 reference_value: -3.176 group: PS tags: "O-P,O2-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.06 acetone ... phosphorine shortname: 2.07.06_acetone--phosphorine geometry: NCIA_D1200:2.07.06_100 reference_value: -4.507 group: PS tags: "O-P,O2-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.07 carbon_dioxide ... diphosphine shortname: 2.07.07_carbon_dioxide--diphosphine geometry: NCIA_D1200:2.07.07_100 reference_value: -2.128 group: PS tags: "O-P,O2-P1,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.08 formaldehyde ... phosphorus4 shortname: 2.07.08_formaldehyde--phosphorus4 geometry: NCIA_D1200:2.07.08_100 reference_value: -1.923 group: PS tags: "O-P,O2-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.09 dimethylperoxide ... phosphorus4 shortname: 2.07.09_dimethylperoxide--phosphorus4 geometry: NCIA_D1200:2.07.09_100 reference_value: -3.470 group: PS tags: "O-P,O1-P1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07.10 dimethylperoxide ... diphosphene shortname: 2.07.10_dimethylperoxide--diphosphene geometry: NCIA_D1200:2.07.10_100 reference_value: -2.810 group: PS tags: "O-P,O1-P2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.01 dimethylether ... thiophene shortname: 2.08.01_dimethylether--thiophene geometry: NCIA_D1200:2.08.01_100 reference_value: -2.821 group: PS tags: "O-S,O1-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.02 dimethylperoxide ... thiophene shortname: 2.08.02_dimethylperoxide--thiophene geometry: NCIA_D1200:2.08.02_100 reference_value: -2.355 group: PS tags: "O-S,O1-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.03 trioxane ... thiophene shortname: 2.08.03_trioxane--thiophene geometry: NCIA_D1200:2.08.03_100 reference_value: -3.330 group: PS tags: "O-S,O1-S0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.04 formaldehyde ... thiophene shortname: 2.08.04_formaldehyde--thiophene geometry: NCIA_D1200:2.08.04_100 reference_value: -3.037 group: PS tags: "O-S,O2-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.05 acetone ... thiophene shortname: 2.08.05_acetone--thiophene geometry: NCIA_D1200:2.08.05_100 reference_value: -4.180 group: PS tags: "O-S,O2-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.06 carbon_dioxide ... thiophene shortname: 2.08.06_carbon_dioxide--thiophene geometry: NCIA_D1200:2.08.06_100 reference_value: -2.625 group: PS tags: "O-S,O2-S0,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.07 dimethylether ... dimethyldisulfide shortname: 2.08.07_dimethylether--dimethyldisulfide geometry: NCIA_D1200:2.08.07_100 reference_value: -3.748 group: PS tags: "O-S,O1-S1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.08 dimethylperoxide ... dimethylsulfide shortname: 2.08.08_dimethylperoxide--dimethylsulfide geometry: NCIA_D1200:2.08.08_100 reference_value: -3.409 group: PS tags: "O-S,O1-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.09 dimethylether ... dithiethane shortname: 2.08.09_dimethylether--dithiethane geometry: NCIA_D1200:2.08.09_100 reference_value: -4.115 group: PS tags: "O-S,O1-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.10 formaldehyde ... sulfur shortname: 2.08.10_formaldehyde--sulfur geometry: NCIA_D1200:2.08.10_100 reference_value: -2.802 group: PS tags: "O-S,O2-S1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.11 carbon_dioxide ... carbondisulfide shortname: 2.08.11_carbon_dioxide--carbondisulfide geometry: NCIA_D1200:2.08.11_100 reference_value: -1.556 group: PS tags: "O-S,O2-S2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.12 acetone ... carbondisulfide shortname: 2.08.12_acetone--carbondisulfide geometry: NCIA_D1200:2.08.12_100 reference_value: -2.655 group: PS tags: "O-S,O2-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.13 diacetonediperoxide ... trithiane shortname: 2.08.13_diacetonediperoxide--trithiane geometry: NCIA_D1200:2.08.13_100 reference_value: -5.794 group: PS tags: "O-S,O1-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08.14 dimethylperoxide ... trithiane shortname: 2.08.14_dimethylperoxide--trithiane geometry: NCIA_D1200:2.08.14_100 reference_value: -3.076 group: PS tags: "O-S,O1-S2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.01 arachnopentaborane ... phosphine shortname: 2.09.01_arachnopentaborane--phosphine geometry: NCIA_D1200:2.09.01_100 reference_value: -2.695 group: PS tags: "B-P,B-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.02 nidopentaborane ... phosphine shortname: 2.09.02_nidopentaborane--phosphine geometry: NCIA_D1200:2.09.02_100 reference_value: -1.889 group: PS tags: "B-P,B-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.03 diborane ... phosphorus4 shortname: 2.09.03_diborane--phosphorus4 geometry: NCIA_D1200:2.09.03_100 reference_value: -2.019 group: PS tags: "B-P,B-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.04 arachnopentaborane ... phosphorus4 shortname: 2.09.04_arachnopentaborane--phosphorus4 geometry: NCIA_D1200:2.09.04_100 reference_value: -3.416 group: PS tags: "B-P,B-P1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.05 nidopentaborane ... diphosphine shortname: 2.09.05_nidopentaborane--diphosphine geometry: NCIA_D1200:2.09.05_100 reference_value: -2.523 group: PS tags: "B-P,B-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.06 borazine ... phosphorine shortname: 2.09.06_borazine--phosphorine geometry: NCIA_D1200:2.09.06_100 reference_value: -3.743 group: PS tags: "B-P,B0-P0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.07 arachnopentaborane ... phosphorine shortname: 2.09.07_arachnopentaborane--phosphorine geometry: NCIA_D1200:2.09.07_100 reference_value: -4.837 group: PS tags: "B-P,B-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.08 diborane ... phosphorine shortname: 2.09.08_diborane--phosphorine geometry: NCIA_D1200:2.09.08_100 reference_value: -3.631 group: PS tags: "B-P,B-P0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.09 nidopentaborane ... phosphorine shortname: 2.09.09_nidopentaborane--phosphorine geometry: NCIA_D1200:2.09.09_100 reference_value: -3.362 group: PS tags: "B-P,B-P0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.10 borazine ... phosphorus4 shortname: 2.09.10_borazine--phosphorus4 geometry: NCIA_D1200:2.09.10_100 reference_value: -3.575 group: PS tags: "B-P,B0-P1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.11 borazine ... diphosphine shortname: 2.09.11_borazine--diphosphine geometry: NCIA_D1200:2.09.11_100 reference_value: -3.229 group: PS tags: "B-P,B0-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.12 borazine ... diphosphene shortname: 2.09.12_borazine--diphosphene geometry: NCIA_D1200:2.09.12_100 reference_value: -2.775 group: PS tags: "B-P,B0-P2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.13 diborane ... diphosphene shortname: 2.09.13_diborane--diphosphene geometry: NCIA_D1200:2.09.13_100 reference_value: -1.519 group: PS tags: "B-P,B-P2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.14 arachnopentaborane ... diphosphene shortname: 2.09.14_arachnopentaborane--diphosphene geometry: NCIA_D1200:2.09.14_100 reference_value: -2.949 group: PS tags: "B-P,B-P2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09.15 nidopentaborane ... diphosphene shortname: 2.09.15_nidopentaborane--diphosphene geometry: NCIA_D1200:2.09.15_100 reference_value: -2.383 group: PS tags: "B-P,B-P2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.01 borazine ... thiophene shortname: 2.10.01_borazine--thiophene geometry: NCIA_D1200:2.10.01_100 reference_value: -3.612 group: PS tags: "B-S,B0-S0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.02 arachnopentaborane ... thiophene shortname: 2.10.02_arachnopentaborane--thiophene geometry: NCIA_D1200:2.10.02_100 reference_value: -4.966 group: PS tags: "B-S,B-S0,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.03 diborane ... thiophene shortname: 2.10.03_diborane--thiophene geometry: NCIA_D1200:2.10.03_100 reference_value: -3.691 group: PS tags: "B-S,B-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.04 nidopentaborane ... thiophene shortname: 2.10.04_nidopentaborane--thiophene geometry: NCIA_D1200:2.10.04_100 reference_value: -4.453 group: PS tags: "B-S,B-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.05 borazine ... dimethylsulfide shortname: 2.10.05_borazine--dimethylsulfide geometry: NCIA_D1200:2.10.05_100 reference_value: -3.218 group: PS tags: "B-S,B0-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.06 borazine ... sulfur shortname: 2.10.06_borazine--sulfur geometry: NCIA_D1200:2.10.06_100 reference_value: -3.708 group: PS tags: "B-S,B0-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.07 borazine ... dimethyldisulfide shortname: 2.10.07_borazine--dimethyldisulfide geometry: NCIA_D1200:2.10.07_100 reference_value: -3.462 group: PS tags: "B-S,B0-S1,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.08 arachnopentaborane ... sulfur shortname: 2.10.08_arachnopentaborane--sulfur geometry: NCIA_D1200:2.10.08_100 reference_value: -5.153 group: PS tags: "B-S,B-S1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.09 nidopentaborane ... dithiethane shortname: 2.10.09_nidopentaborane--dithiethane geometry: NCIA_D1200:2.10.09_100 reference_value: -4.626 group: PS tags: "B-S,B-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.10 nidopentaborane ... sulfur shortname: 2.10.10_nidopentaborane--sulfur geometry: NCIA_D1200:2.10.10_100 reference_value: -3.144 group: PS tags: "B-S,B-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.11 arachnopentaborane ... dimethyldisulfide shortname: 2.10.11_arachnopentaborane--dimethyldisulfide geometry: NCIA_D1200:2.10.11_100 reference_value: -5.003 group: PS tags: "B-S,B-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.12 borazine ... thioacetone shortname: 2.10.12_borazine--thioacetone geometry: NCIA_D1200:2.10.12_100 reference_value: -3.357 group: PS tags: "B-S,B0-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.13 borazine ... trithiane shortname: 2.10.13_borazine--trithiane geometry: NCIA_D1200:2.10.13_100 reference_value: -4.248 group: PS tags: "B-S,B0-S2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.14 borazine ... carbondisulfide shortname: 2.10.14_borazine--carbondisulfide geometry: NCIA_D1200:2.10.14_100 reference_value: -2.777 group: PS tags: "B-S,B0-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.15 arachnopentaborane ... carbondisulfide shortname: 2.10.15_arachnopentaborane--carbondisulfide geometry: NCIA_D1200:2.10.15_100 reference_value: -3.113 group: PS tags: "B-S,B-S2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.16 diborane ... thioacetone shortname: 2.10.16_diborane--thioacetone geometry: NCIA_D1200:2.10.16_100 reference_value: -2.799 group: PS tags: "B-S,B-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.17 diborane ... trithiane shortname: 2.10.17_diborane--trithiane geometry: NCIA_D1200:2.10.17_100 reference_value: -3.446 group: PS tags: "B-S,B-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10.18 diborane ... carbondisulfide shortname: 2.10.18_diborane--carbondisulfide geometry: NCIA_D1200:2.10.18_100 reference_value: -1.802 group: PS tags: "B-S,B-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.01 phosphorine ... phosphorine shortname: 2.11.01_phosphorine--phosphorine geometry: NCIA_D1200:2.11.01_100 reference_value: -2.583 group: PS tags: "P-P,P0-P0,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.02 phosphorine ... diphosphine shortname: 2.11.02_phosphorine--diphosphine geometry: NCIA_D1200:2.11.02_100 reference_value: -3.898 group: PS tags: "P-P,P0-P1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.03 phosphorine ... phosphorus4 shortname: 2.11.03_phosphorine--phosphorus4 geometry: NCIA_D1200:2.11.03_100 reference_value: -4.327 group: PS tags: "P-P,P0-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.04 phosphorine ... phosphine shortname: 2.11.04_phosphorine--phosphine geometry: NCIA_D1200:2.11.04_100 reference_value: -2.486 group: PS tags: "P-P,P0-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.05 phosphorus4 ... phosphorus4 shortname: 2.11.05_phosphorus4--phosphorus4 geometry: NCIA_D1200:2.11.05_100 reference_value: -4.561 group: PS tags: "P-P,P1-P1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.06 phosphorus4 ... diphosphine shortname: 2.11.06_phosphorus4--diphosphine geometry: NCIA_D1200:2.11.06_100 reference_value: -3.374 group: PS tags: "P-P,P1-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11.07 phosphorus4 ... phosphine shortname: 2.11.07_phosphorus4--phosphine geometry: NCIA_D1200:2.11.07_100 reference_value: -2.084 group: PS tags: "P-P,P1-P1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.01 phosphorus4 ... dimethyldisulfide shortname: 2.12.01_phosphorus4--dimethyldisulfide geometry: NCIA_D1200:2.12.01_100 reference_value: -4.000 group: PS tags: "P-S,P1-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.02 phosphine ... sulfur shortname: 2.12.02_phosphine--sulfur geometry: NCIA_D1200:2.12.02_100 reference_value: -2.240 group: PS tags: "P-S,P1-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.03 phosphorus4 ... dithiethane shortname: 2.12.03_phosphorus4--dithiethane geometry: NCIA_D1200:2.12.03_100 reference_value: -4.239 group: PS tags: "P-S,P1-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.04 diphosphine ... dithiethane shortname: 2.12.04_diphosphine--dithiethane geometry: NCIA_D1200:2.12.04_100 reference_value: -5.231 group: PS tags: "P-S,P1-S1,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.05 diphosphine ... dimethyldisulfide shortname: 2.12.05_diphosphine--dimethyldisulfide geometry: NCIA_D1200:2.12.05_100 reference_value: -4.052 group: PS tags: "P-S,P1-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.06 diphosphine ... thioacetone shortname: 2.12.06_diphosphine--thioacetone geometry: NCIA_D1200:2.12.06_100 reference_value: -3.464 group: PS tags: "P-S,P1-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.07 diphosphine ... trithiane shortname: 2.12.07_diphosphine--trithiane geometry: NCIA_D1200:2.12.07_100 reference_value: -4.218 group: PS tags: "P-S,P1-S2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.08 phosphine ... carbondisulfide shortname: 2.12.08_phosphine--carbondisulfide geometry: NCIA_D1200:2.12.08_100 reference_value: -1.635 group: PS tags: "P-S,P1-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.09 phosphine ... thioacetone shortname: 2.12.09_phosphine--thioacetone geometry: NCIA_D1200:2.12.09_100 reference_value: -2.809 group: PS tags: "P-S,P1-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.10 phosphorus4 ... carbondisulfide shortname: 2.12.10_phosphorus4--carbondisulfide geometry: NCIA_D1200:2.12.10_100 reference_value: -3.102 group: PS tags: "P-S,P1-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.11 phosphorine ... thiophene shortname: 2.12.11_phosphorine--thiophene geometry: NCIA_D1200:2.12.11_100 reference_value: -3.347 group: PS tags: "P-S,P0-S0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.12 phosphine ... thiophene shortname: 2.12.12_phosphine--thiophene geometry: NCIA_D1200:2.12.12_100 reference_value: -2.509 group: PS tags: "P-S,P1-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.13 diphosphine ... thiophene shortname: 2.12.13_diphosphine--thiophene geometry: NCIA_D1200:2.12.13_100 reference_value: -4.092 group: PS tags: "P-S,P1-S0,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.14 phosphorus4 ... thiophene shortname: 2.12.14_phosphorus4--thiophene geometry: NCIA_D1200:2.12.14_100 reference_value: -4.006 group: PS tags: "P-S,P1-S0,equilibrium,scaling=1.00,cluster050,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.15 diphosphene ... thiophene shortname: 2.12.15_diphosphene--thiophene geometry: NCIA_D1200:2.12.15_100 reference_value: -3.151 group: PS tags: "P-S,P2-S0,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.16 phosphorine ... sulfur shortname: 2.12.16_phosphorine--sulfur geometry: NCIA_D1200:2.12.16_100 reference_value: -5.265 group: PS tags: "P-S,P0-S1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.17 phosphorine ... dimethylsulfide shortname: 2.12.17_phosphorine--dimethylsulfide geometry: NCIA_D1200:2.12.17_100 reference_value: -3.690 group: PS tags: "P-S,P0-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.18 phosphorine ... dithiethane shortname: 2.12.18_phosphorine--dithiethane geometry: NCIA_D1200:2.12.18_100 reference_value: -4.104 group: PS tags: "P-S,P0-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.19 phosphorine ... dimethyldisulfide shortname: 2.12.19_phosphorine--dimethyldisulfide geometry: NCIA_D1200:2.12.19_100 reference_value: -3.496 group: PS tags: "P-S,P0-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.20 diphosphene ... sulfur shortname: 2.12.20_diphosphene--sulfur geometry: NCIA_D1200:2.12.20_100 reference_value: -3.538 group: PS tags: "P-S,P2-S1,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.21 phosphorine ... thioacetone shortname: 2.12.21_phosphorine--thioacetone geometry: NCIA_D1200:2.12.21_100 reference_value: -4.631 group: PS tags: "P-S,P0-S2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.22 phosphorine ... trithiane shortname: 2.12.22_phosphorine--trithiane geometry: NCIA_D1200:2.12.22_100 reference_value: -4.295 group: PS tags: "P-S,P0-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.23 phosphorine ... carbondisulfide shortname: 2.12.23_phosphorine--carbondisulfide geometry: NCIA_D1200:2.12.23_100 reference_value: -3.254 group: PS tags: "P-S,P0-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12.24 diphosphene ... trithiane shortname: 2.12.24_diphosphene--trithiane geometry: NCIA_D1200:2.12.24_100 reference_value: -3.947 group: PS tags: "P-S,P2-S2,equilibrium,scaling=1.00,cluster020,cluster050,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.01 dimethyldisulfide ... trithiane shortname: 2.13.01_dimethyldisulfide--trithiane geometry: NCIA_D1200:2.13.01_100 reference_value: -5.329 group: PS tags: "S-S,S1-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.02 sulfur ... trithiane shortname: 2.13.02_sulfur--trithiane geometry: NCIA_D1200:2.13.02_100 reference_value: -3.905 group: PS tags: "S-S,S1-S2,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.03 dimethyldisulfide ... thioacetone shortname: 2.13.03_dimethyldisulfide--thioacetone geometry: NCIA_D1200:2.13.03_100 reference_value: -4.581 group: PS tags: "S-S,S1-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.04 dithiethane ... carbondisulfide shortname: 2.13.04_dithiethane--carbondisulfide geometry: NCIA_D1200:2.13.04_100 reference_value: -3.401 group: PS tags: "S-S,S1-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.05 dimethylsulfide ... trithiane shortname: 2.13.05_dimethylsulfide--trithiane geometry: NCIA_D1200:2.13.05_100 reference_value: -5.372 group: PS tags: "S-S,S1-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.06 thioacetone ... thioacetone shortname: 2.13.06_thioacetone--thioacetone geometry: NCIA_D1200:2.13.06_100 reference_value: -5.416 group: PS tags: "S-S,S2-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.07 carbondisulfide ... carbondisulfide shortname: 2.13.07_carbondisulfide--carbondisulfide geometry: NCIA_D1200:2.13.07_100 reference_value: -2.294 group: PS tags: "S-S,S2-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.08 trithiane ... trithiane shortname: 2.13.08_trithiane--trithiane geometry: NCIA_D1200:2.13.08_100 reference_value: -7.018 group: PS tags: "S-S,S2-S2,equilibrium,scaling=1.00,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.09 trithiane ... carbondisulfide shortname: 2.13.09_trithiane--carbondisulfide geometry: NCIA_D1200:2.13.09_100 reference_value: -3.318 group: PS tags: "S-S,S2-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.10 thioacetone ... trithiane shortname: 2.13.10_thioacetone--trithiane geometry: NCIA_D1200:2.13.10_100 reference_value: -5.593 group: PS tags: "S-S,S2-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.11 thiophene ... thiophene shortname: 2.13.11_thiophene--thiophene geometry: NCIA_D1200:2.13.11_100 reference_value: -3.575 group: PS tags: "S-S,S0-S0,equilibrium,scaling=1.00,cluster020,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.12 thiophene ... dimethylsulfide shortname: 2.13.12_thiophene--dimethylsulfide geometry: NCIA_D1200:2.13.12_100 reference_value: -3.483 group: PS tags: "S-S,S0-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.13 thiophene ... dimethyldisulfide shortname: 2.13.13_thiophene--dimethyldisulfide geometry: NCIA_D1200:2.13.13_100 reference_value: -3.602 group: PS tags: "S-S,S0-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.14 thiophene ... sulfur shortname: 2.13.14_thiophene--sulfur geometry: NCIA_D1200:2.13.14_100 reference_value: -4.905 group: PS tags: "S-S,S0-S1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.15 thiophene ... dithiethane shortname: 2.13.15_thiophene--dithiethane geometry: NCIA_D1200:2.13.15_100 reference_value: -4.189 group: PS tags: "S-S,S0-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.16 dimethyldisulfide ... dithiethane shortname: 2.13.16_dimethyldisulfide--dithiethane geometry: NCIA_D1200:2.13.16_100 reference_value: -4.493 group: PS tags: "S-S,S1-S1,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.17 dimethylsulfide ... dimethylsulfide shortname: 2.13.17_dimethylsulfide--dimethylsulfide geometry: NCIA_D1200:2.13.17_100 reference_value: -4.482 group: PS tags: "S-S,S1-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.18 sulfur ... dithiethane shortname: 2.13.18_sulfur--dithiethane geometry: NCIA_D1200:2.13.18_100 reference_value: -5.221 group: PS tags: "S-S,S1-S1,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.19 thiophene ... trithiane shortname: 2.13.19_thiophene--trithiane geometry: NCIA_D1200:2.13.19_100 reference_value: -5.401 group: PS tags: "S-S,S0-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.20 thiophene ... carbondisulfide shortname: 2.13.20_thiophene--carbondisulfide geometry: NCIA_D1200:2.13.20_100 reference_value: -2.774 group: PS tags: "S-S,S0-S2,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13.21 thiophene ... thioacetone shortname: 2.13.21_thiophene--thioacetone geometry: NCIA_D1200:2.13.21_100 reference_value: -3.447 group: PS tags: "S-S,S0-S2,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01.01 hydrogen ... tetrafluoroethylene shortname: 3.01.01_hydrogen--tetrafluoroethylene geometry: NCIA_D1200:3.01.01_100 reference_value: -0.514 group: Halogens tags: "H-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01.02 hydrogen ... hexafluorobenzene shortname: 3.01.02_hydrogen--hexafluorobenzene geometry: NCIA_D1200:3.01.02_100 reference_value: -0.715 group: Halogens tags: "H-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01.03 hydrogen ... trifluoromethane shortname: 3.01.03_hydrogen--trifluoromethane geometry: NCIA_D1200:3.01.03_100 reference_value: -0.271 group: Halogens tags: "H-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01.04 hydrogen ... tetrafluoromethane shortname: 3.01.04_hydrogen--tetrafluoromethane geometry: NCIA_D1200:3.01.04_100 reference_value: -0.357 group: Halogens tags: "H-F,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02.01 hydrogen ... dichloromethane shortname: 3.02.01_hydrogen--dichloromethane geometry: NCIA_D1200:3.02.01_100 reference_value: -0.760 group: Halogens tags: "H-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02.02 hydrogen ... trichloromethane shortname: 3.02.02_hydrogen--trichloromethane geometry: NCIA_D1200:3.02.02_100 reference_value: -0.428 group: Halogens tags: "H-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02.03 hydrogen ... chlorine shortname: 3.02.03_hydrogen--chlorine geometry: NCIA_D1200:3.02.03_100 reference_value: -0.373 group: Halogens tags: "H-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02.04 hydrogen ... tetrachloromethane shortname: 3.02.04_hydrogen--tetrachloromethane geometry: NCIA_D1200:3.02.04_100 reference_value: -0.476 group: Halogens tags: "H-Cl,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03.01 hydrogen ... bromine shortname: 3.03.01_hydrogen--bromine geometry: NCIA_D1200:3.03.01_100 reference_value: -0.418 group: Halogens tags: "H-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03.02 hydrogen ... tribromomethane shortname: 3.03.02_hydrogen--tribromomethane geometry: NCIA_D1200:3.03.02_100 reference_value: -0.494 group: Halogens tags: "H-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03.03 hydrogen ... dibromomethane shortname: 3.03.03_hydrogen--dibromomethane geometry: NCIA_D1200:3.03.03_100 reference_value: -0.810 group: Halogens tags: "H-Br,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04.01 hydrogen ... iodomethane shortname: 3.04.01_hydrogen--iodomethane geometry: NCIA_D1200:3.04.01_100 reference_value: -0.655 group: Halogens tags: "H-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04.02 hydrogen ... diiodomethane shortname: 3.04.02_hydrogen--diiodomethane geometry: NCIA_D1200:3.04.02_100 reference_value: -0.528 group: Halogens tags: "H-I,equilibrium,scaling=1.00,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04.03 hydrogen ... iodine shortname: 3.04.03_hydrogen--iodine geometry: NCIA_D1200:3.04.03_100 reference_value: -0.435 group: Halogens tags: "H-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04.04 hydrogen ... tetraiodomethane shortname: 3.04.04_hydrogen--tetraiodomethane geometry: NCIA_D1200:3.04.04_100 reference_value: -0.538 group: Halogens tags: "H-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.01 butane ... hexafluorobenzene shortname: 3.05.01_butane--hexafluorobenzene geometry: NCIA_D1200:3.05.01_100 reference_value: -4.149 group: Halogens tags: "C-F,C1-F,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.02 propane ... difluoromethane shortname: 3.05.02_propane--difluoromethane geometry: NCIA_D1200:3.05.02_100 reference_value: -1.678 group: Halogens tags: "C-F,C1-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.03 isopentane ... difluoromethane shortname: 3.05.03_isopentane--difluoromethane geometry: NCIA_D1200:3.05.03_100 reference_value: -1.688 group: Halogens tags: "C-F,C1-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.04 neohexane ... tetrafluoromethane shortname: 3.05.04_neohexane--tetrafluoromethane geometry: NCIA_D1200:3.05.04_100 reference_value: -1.183 group: Halogens tags: "C-F,C1n-F,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.05 neohexane ... hexafluorobenzene shortname: 3.05.05_neohexane--hexafluorobenzene geometry: NCIA_D1200:3.05.05_100 reference_value: -4.090 group: Halogens tags: "C-F,C1n-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.06 neohexane ... trifluoromethane shortname: 3.05.06_neohexane--trifluoromethane geometry: NCIA_D1200:3.05.06_100 reference_value: -1.531 group: Halogens tags: "C-F,C1n-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.07 cyclohexane ... tetrafluoroethylene shortname: 3.05.07_cyclohexane--tetrafluoroethylene geometry: NCIA_D1200:3.05.07_100 reference_value: -2.372 group: Halogens tags: "C-F,C1c-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.08 cyclohexane ... fluoromethane shortname: 3.05.08_cyclohexane--fluoromethane geometry: NCIA_D1200:3.05.08_100 reference_value: -1.770 group: Halogens tags: "C-F,C1c-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.09 cyclopentane ... fluorine shortname: 3.05.09_cyclopentane--fluorine geometry: NCIA_D1200:3.05.09_100 reference_value: -0.834 group: Halogens tags: "C-F,C1c-F,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.10 toluene ... trifluoromethane shortname: 3.05.10_toluene--trifluoromethane geometry: NCIA_D1200:3.05.10_100 reference_value: -1.726 group: Halogens tags: "C-F,C0-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.11 toluene ... fluoromethane shortname: 3.05.11_toluene--fluoromethane geometry: NCIA_D1200:3.05.11_100 reference_value: -3.357 group: Halogens tags: "C-F,C0-F,equilibrium,scaling=1.00,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.12 propene ... tetrafluoroethylene shortname: 3.05.12_propene--tetrafluoroethylene geometry: NCIA_D1200:3.05.12_100 reference_value: -2.413 group: Halogens tags: "C-F,C2-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.13 ethene ... hexafluorobenzene shortname: 3.05.13_ethene--hexafluorobenzene geometry: NCIA_D1200:3.05.13_100 reference_value: -3.249 group: Halogens tags: "C-F,C2-F,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05.14 butadyine ... tetrafluoromethane shortname: 3.05.14_butadyine--tetrafluoromethane geometry: NCIA_D1200:3.05.14_100 reference_value: -1.307 group: Halogens tags: "C-F,C3-F,equilibrium,scaling=1.00,cluster050,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.01 cyclohexane ... chloromethane shortname: 3.06.01_cyclohexane--chloromethane geometry: NCIA_D1200:3.06.01_100 reference_value: -2.147 group: Halogens tags: "C-Cl,C1c-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.02 cyclohexane ... trichloromethane shortname: 3.06.02_cyclohexane--trichloromethane geometry: NCIA_D1200:3.06.02_100 reference_value: -2.692 group: Halogens tags: "C-Cl,C1c-Cl,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.03 cyclohexane ... tetrachloromethane shortname: 3.06.03_cyclohexane--tetrachloromethane geometry: NCIA_D1200:3.06.03_100 reference_value: -2.803 group: Halogens tags: "C-Cl,C1c-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.04 neopentane ... chloromethane shortname: 3.06.04_neopentane--chloromethane geometry: NCIA_D1200:3.06.04_100 reference_value: -2.093 group: Halogens tags: "C-Cl,C1n-Cl,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.05 neohexane ... tetrachloromethane shortname: 3.06.05_neohexane--tetrachloromethane geometry: NCIA_D1200:3.06.05_100 reference_value: -2.297 group: Halogens tags: "C-Cl,C1n-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.06 neohexane ... chlorine shortname: 3.06.06_neohexane--chlorine geometry: NCIA_D1200:3.06.06_100 reference_value: -1.694 group: Halogens tags: "C-Cl,C1n-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.07 isopentane ... chloromethane shortname: 3.06.07_isopentane--chloromethane geometry: NCIA_D1200:3.06.07_100 reference_value: -2.065 group: Halogens tags: "C-Cl,C1-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.08 hexane ... tetrachloromethane shortname: 3.06.08_hexane--tetrachloromethane geometry: NCIA_D1200:3.06.08_100 reference_value: -3.475 group: Halogens tags: "C-Cl,C1-Cl,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.09 butane ... tetrachloromethane shortname: 3.06.09_butane--tetrachloromethane geometry: NCIA_D1200:3.06.09_100 reference_value: -2.777 group: Halogens tags: "C-Cl,C1-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.10 nonbornadiene ... chlorine shortname: 3.06.10_nonbornadiene--chlorine geometry: NCIA_D1200:3.06.10_100 reference_value: -2.143 group: Halogens tags: "C-Cl,C2-Cl,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.11 cyclopentadiene ... dichloromethane shortname: 3.06.11_cyclopentadiene--dichloromethane geometry: NCIA_D1200:3.06.11_100 reference_value: -1.640 group: Halogens tags: "C-Cl,C2-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.12 propene ... tetrachloroethylene shortname: 3.06.12_propene--tetrachloroethylene geometry: NCIA_D1200:3.06.12_100 reference_value: -3.669 group: Halogens tags: "C-Cl,C2-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.13 toluene ... chloromethane shortname: 3.06.13_toluene--chloromethane geometry: NCIA_D1200:3.06.13_100 reference_value: -4.006 group: Halogens tags: "C-Cl,C0-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.14 naphthalene ... chloromethane shortname: 3.06.14_naphthalene--chloromethane geometry: NCIA_D1200:3.06.14_100 reference_value: -4.397 group: Halogens tags: "C-Cl,C0-Cl,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.15 naphthalene ... chlorine shortname: 3.06.15_naphthalene--chlorine geometry: NCIA_D1200:3.06.15_100 reference_value: -3.140 group: Halogens tags: "C-Cl,C0-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.16 butadyine ... chlorine shortname: 3.06.16_butadyine--chlorine geometry: NCIA_D1200:3.06.16_100 reference_value: -1.431 group: Halogens tags: "C-Cl,C3-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.17 ethyne ... tetrachloromethane shortname: 3.06.17_ethyne--tetrachloromethane geometry: NCIA_D1200:3.06.17_100 reference_value: -1.333 group: Halogens tags: "C-Cl,C3-Cl,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06.18 ethyne ... tetrachloroethylene shortname: 3.06.18_ethyne--tetrachloroethylene geometry: NCIA_D1200:3.06.18_100 reference_value: -2.643 group: Halogens tags: "C-Cl,C3-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.01 cyclohexane ... tribromomethane shortname: 3.07.01_cyclohexane--tribromomethane geometry: NCIA_D1200:3.07.01_100 reference_value: -2.835 group: Halogens tags: "C-Br,C1c-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.02 cyclohexane ... dibromomethane shortname: 3.07.02_cyclohexane--dibromomethane geometry: NCIA_D1200:3.07.02_100 reference_value: -1.806 group: Halogens tags: "C-Br,C1c-Br,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.03 cyclopentane ... dibromomethane shortname: 3.07.03_cyclopentane--dibromomethane geometry: NCIA_D1200:3.07.03_100 reference_value: -2.902 group: Halogens tags: "C-Br,C1c-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.04 23dimethylbutane ... bromine shortname: 3.07.04_23dimethylbutane--bromine geometry: NCIA_D1200:3.07.04_100 reference_value: -2.344 group: Halogens tags: "C-Br,C1-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.05 pentane ... bromomethane shortname: 3.07.05_pentane--bromomethane geometry: NCIA_D1200:3.07.05_100 reference_value: -2.417 group: Halogens tags: "C-Br,C1-Br,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.06 isopentane ... dibromomethane shortname: 3.07.06_isopentane--dibromomethane geometry: NCIA_D1200:3.07.06_100 reference_value: -2.687 group: Halogens tags: "C-Br,C1-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.07 neohexane ... tribromomethane shortname: 3.07.07_neohexane--tribromomethane geometry: NCIA_D1200:3.07.07_100 reference_value: -2.537 group: Halogens tags: "C-Br,C1n-Br,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.08 neopentane ... bromine shortname: 3.07.08_neopentane--bromine geometry: NCIA_D1200:3.07.08_100 reference_value: -1.903 group: Halogens tags: "C-Br,C1n-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.09 neohexane ... dibromomethane shortname: 3.07.09_neohexane--dibromomethane geometry: NCIA_D1200:3.07.09_100 reference_value: -3.324 group: Halogens tags: "C-Br,C1n-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.10 benzene ... bromomethane shortname: 3.07.10_benzene--bromomethane geometry: NCIA_D1200:3.07.10_100 reference_value: -3.423 group: Halogens tags: "C-Br,C0-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.11 toluene ... tetrabromomethane shortname: 3.07.11_toluene--tetrabromomethane geometry: NCIA_D1200:3.07.11_100 reference_value: -4.471 group: Halogens tags: "C-Br,C0-Br,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.12 naphthalene ... bromomethane shortname: 3.07.12_naphthalene--bromomethane geometry: NCIA_D1200:3.07.12_100 reference_value: -4.685 group: Halogens tags: "C-Br,C0-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.13 ethene ... bromomethane shortname: 3.07.13_ethene--bromomethane geometry: NCIA_D1200:3.07.13_100 reference_value: -2.203 group: Halogens tags: "C-Br,C2-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.14 nonbornadiene ... bromomethane shortname: 3.07.14_nonbornadiene--bromomethane geometry: NCIA_D1200:3.07.14_100 reference_value: -2.126 group: Halogens tags: "C-Br,C2-Br,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.15 butadyine ... tetrabromomethane shortname: 3.07.15_butadyine--tetrabromomethane geometry: NCIA_D1200:3.07.15_100 reference_value: -2.418 group: Halogens tags: "C-Br,C3-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.16 propyne ... tribromomethane shortname: 3.07.16_propyne--tribromomethane geometry: NCIA_D1200:3.07.16_100 reference_value: -2.307 group: Halogens tags: "C-Br,C3-Br,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07.17 butadyine ... bromine shortname: 3.07.17_butadyine--bromine geometry: NCIA_D1200:3.07.17_100 reference_value: -1.326 group: Halogens tags: "C-Br,C3-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.01 cyclopentane ... triiodomethane shortname: 3.08.01_cyclopentane--triiodomethane geometry: NCIA_D1200:3.08.01_100 reference_value: -3.900 group: Halogens tags: "C-I,C1c-I,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.02 cyclohexane ... iodine shortname: 3.08.02_cyclohexane--iodine geometry: NCIA_D1200:3.08.02_100 reference_value: -2.350 group: Halogens tags: "C-I,C1c-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.03 cyclohexane ... iodomethane shortname: 3.08.03_cyclohexane--iodomethane geometry: NCIA_D1200:3.08.03_100 reference_value: -1.920 group: Halogens tags: "C-I,C1c-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.04 neopentane ... iodomethane shortname: 3.08.04_neopentane--iodomethane geometry: NCIA_D1200:3.08.04_100 reference_value: -2.374 group: Halogens tags: "C-I,C1n-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.05 neopentane ... triiodomethane shortname: 3.08.05_neopentane--triiodomethane geometry: NCIA_D1200:3.08.05_100 reference_value: -2.834 group: Halogens tags: "C-I,C1n-I,equilibrium,scaling=1.00,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.06 neohexane ... diiodomethane shortname: 3.08.06_neohexane--diiodomethane geometry: NCIA_D1200:3.08.06_100 reference_value: -3.611 group: Halogens tags: "C-I,C1n-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.07 toluene ... diiodomethane shortname: 3.08.07_toluene--diiodomethane geometry: NCIA_D1200:3.08.07_100 reference_value: -6.446 group: Halogens tags: "C-I,C0-I,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.08 toluene ... iodomethane shortname: 3.08.08_toluene--iodomethane geometry: NCIA_D1200:3.08.08_100 reference_value: -4.431 group: Halogens tags: "C-I,C0-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.09 toluene ... tetraiodomethane shortname: 3.08.09_toluene--tetraiodomethane geometry: NCIA_D1200:3.08.09_100 reference_value: -5.139 group: Halogens tags: "C-I,C0-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.10 butane ... triiodomethane shortname: 3.08.10_butane--triiodomethane geometry: NCIA_D1200:3.08.10_100 reference_value: -3.333 group: Halogens tags: "C-I,C1-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.11 ethane ... tetraiodomethane shortname: 3.08.11_ethane--tetraiodomethane geometry: NCIA_D1200:3.08.11_100 reference_value: -2.329 group: Halogens tags: "C-I,C1-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.12 hexane ... diiodomethane shortname: 3.08.12_hexane--diiodomethane geometry: NCIA_D1200:3.08.12_100 reference_value: -4.065 group: Halogens tags: "C-I,C1-I,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.13 cyclobutadiene ... diiodomethane shortname: 3.08.13_cyclobutadiene--diiodomethane geometry: NCIA_D1200:3.08.13_100 reference_value: -4.733 group: Halogens tags: "C-I,C2-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.14 nonbornadiene ... diiodomethane shortname: 3.08.14_nonbornadiene--diiodomethane geometry: NCIA_D1200:3.08.14_100 reference_value: -5.585 group: Halogens tags: "C-I,C2-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.15 cyclopentadiene ... diiodomethane shortname: 3.08.15_cyclopentadiene--diiodomethane geometry: NCIA_D1200:3.08.15_100 reference_value: -3.791 group: Halogens tags: "C-I,C2-I,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.16 ethyne ... diiodomethane shortname: 3.08.16_ethyne--diiodomethane geometry: NCIA_D1200:3.08.16_100 reference_value: -2.977 group: Halogens tags: "C-I,C3-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.17 butadyine ... iodomethane shortname: 3.08.17_butadyine--iodomethane geometry: NCIA_D1200:3.08.17_100 reference_value: -2.142 group: Halogens tags: "C-I,C3-I,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08.18 propyne ... diiodomethane shortname: 3.08.18_propyne--diiodomethane geometry: NCIA_D1200:3.08.18_100 reference_value: -1.808 group: Halogens tags: "C-I,C3-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.01 135triazine ... tetrafluoromethane shortname: 3.09.01_135triazine--tetrafluoromethane geometry: NCIA_D1200:3.09.01_100 reference_value: -1.736 group: Halogens tags: "N-F,N0-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.02 135triazine ... trifluoromethane shortname: 3.09.02_135triazine--trifluoromethane geometry: NCIA_D1200:3.09.02_100 reference_value: -1.879 group: Halogens tags: "N-F,N0-F,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.03 135triazine ... tetrafluoroethylene shortname: 3.09.03_135triazine--tetrafluoroethylene geometry: NCIA_D1200:3.09.03_100 reference_value: -2.656 group: Halogens tags: "N-F,N0-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.04 methylamine ... trifluoromethane shortname: 3.09.04_methylamine--trifluoromethane geometry: NCIA_D1200:3.09.04_100 reference_value: -1.339 group: Halogens tags: "N-F,N1-F,equilibrium,scaling=1.00,cluster020,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.05 methylamine ... difluoromethane shortname: 3.09.05_methylamine--difluoromethane geometry: NCIA_D1200:3.09.05_100 reference_value: -1.589 group: Halogens tags: "N-F,N1-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.06 hydrogenazide ... hexafluorobenzene shortname: 3.09.06_hydrogenazide--hexafluorobenzene geometry: NCIA_D1200:3.09.06_100 reference_value: -3.245 group: Halogens tags: "N-F,N2-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.07 hydrogenazide ... tetrafluoromethane shortname: 3.09.07_hydrogenazide--tetrafluoromethane geometry: NCIA_D1200:3.09.07_100 reference_value: -1.369 group: Halogens tags: "N-F,N2-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.08 diazene ... fluorine shortname: 3.09.08_diazene--fluorine geometry: NCIA_D1200:3.09.08_100 reference_value: -0.504 group: Halogens tags: "N-F,N2-F,equilibrium,scaling=1.00,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.09 nitrogen ... fluoromethane shortname: 3.09.09_nitrogen--fluoromethane geometry: NCIA_D1200:3.09.09_100 reference_value: -0.885 group: Halogens tags: "N-F,N3-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.10 diazomethane ... fluorine shortname: 3.09.10_diazomethane--fluorine geometry: NCIA_D1200:3.09.10_100 reference_value: -0.930 group: Halogens tags: "N-F,N3-F,equilibrium,scaling=1.00,cluster050,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09.11 diazomethane ... tetrafluoroethylene shortname: 3.09.11_diazomethane--tetrafluoroethylene geometry: NCIA_D1200:3.09.11_100 reference_value: -2.468 group: Halogens tags: "N-F,N3-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.01 135triazine ... tetrachloroethylene shortname: 3.10.01_135triazine--tetrachloroethylene geometry: NCIA_D1200:3.10.01_100 reference_value: -4.314 group: Halogens tags: "N-Cl,N0-Cl,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.02 135triazine ... trichloromethane shortname: 3.10.02_135triazine--trichloromethane geometry: NCIA_D1200:3.10.02_100 reference_value: -3.133 group: Halogens tags: "N-Cl,N0-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.03 135triazine ... chlorine shortname: 3.10.03_135triazine--chlorine geometry: NCIA_D1200:3.10.03_100 reference_value: -2.394 group: Halogens tags: "N-Cl,N0-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.04 135triazine ... chloromethane shortname: 3.10.04_135triazine--chloromethane geometry: NCIA_D1200:3.10.04_100 reference_value: -3.075 group: Halogens tags: "N-Cl,N0-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.05 nitrogen ... chlorine shortname: 3.10.05_nitrogen--chlorine geometry: NCIA_D1200:3.10.05_100 reference_value: -0.726 group: Halogens tags: "N-Cl,N3-Cl,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.06 nitrogen ... chloromethane shortname: 3.10.06_nitrogen--chloromethane geometry: NCIA_D1200:3.10.06_100 reference_value: -1.016 group: Halogens tags: "N-Cl,N3-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.07 diazomethane ... tetrachloroethylene shortname: 3.10.07_diazomethane--tetrachloroethylene geometry: NCIA_D1200:3.10.07_100 reference_value: -2.971 group: Halogens tags: "N-Cl,N3-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.08 methylamine ... tetrachloromethane shortname: 3.10.08_methylamine--tetrachloromethane geometry: NCIA_D1200:3.10.08_100 reference_value: -2.250 group: Halogens tags: "N-Cl,N1-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.09 methylamine ... chlorine shortname: 3.10.09_methylamine--chlorine geometry: NCIA_D1200:3.10.09_100 reference_value: -1.572 group: Halogens tags: "N-Cl,N1-Cl,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.10 hydrazine ... tetrachloromethane shortname: 3.10.10_hydrazine--tetrachloromethane geometry: NCIA_D1200:3.10.10_100 reference_value: -2.220 group: Halogens tags: "N-Cl,N1-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.11 methylamine ... dichloromethane shortname: 3.10.11_methylamine--dichloromethane geometry: NCIA_D1200:3.10.11_100 reference_value: -2.056 group: Halogens tags: "N-Cl,N1-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.12 methylazide ... tetrachloromethane shortname: 3.10.12_methylazide--tetrachloromethane geometry: NCIA_D1200:3.10.12_100 reference_value: -2.954 group: Halogens tags: "N-Cl,N2-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.13 hydrogenazide ... trichloromethane shortname: 3.10.13_hydrogenazide--trichloromethane geometry: NCIA_D1200:3.10.13_100 reference_value: -3.036 group: Halogens tags: "N-Cl,N2-Cl,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10.14 hydrogenazide ... tetrachloromethane shortname: 3.10.14_hydrogenazide--tetrachloromethane geometry: NCIA_D1200:3.10.14_100 reference_value: -2.798 group: Halogens tags: "N-Cl,N2-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.01 135triazine ... bromomethane shortname: 3.11.01_135triazine--bromomethane geometry: NCIA_D1200:3.11.01_100 reference_value: -3.264 group: Halogens tags: "N-Br,N0-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.02 135triazine ... bromine shortname: 3.11.02_135triazine--bromine geometry: NCIA_D1200:3.11.02_100 reference_value: -2.704 group: Halogens tags: "N-Br,N0-Br,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.03 135triazine ... tetrabromomethane shortname: 3.11.03_135triazine--tetrabromomethane geometry: NCIA_D1200:3.11.03_100 reference_value: -3.753 group: Halogens tags: "N-Br,N0-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.04 hydrazine ... tetrabromomethane shortname: 3.11.04_hydrazine--tetrabromomethane geometry: NCIA_D1200:3.11.04_100 reference_value: -2.540 group: Halogens tags: "N-Br,N1-Br,equilibrium,scaling=1.00,cluster050,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.05 methylamine ... bromine shortname: 3.11.05_methylamine--bromine geometry: NCIA_D1200:3.11.05_100 reference_value: -1.550 group: Halogens tags: "N-Br,N1-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.06 methylazide ... bromomethane shortname: 3.11.06_methylazide--bromomethane geometry: NCIA_D1200:3.11.06_100 reference_value: -3.605 group: Halogens tags: "N-Br,N2-Br,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.07 hydrogenazide ... bromine shortname: 3.11.07_hydrogenazide--bromine geometry: NCIA_D1200:3.11.07_100 reference_value: -2.403 group: Halogens tags: "N-Br,N2-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.08 nitrogen ... bromomethane shortname: 3.11.08_nitrogen--bromomethane geometry: NCIA_D1200:3.11.08_100 reference_value: -1.044 group: Halogens tags: "N-Br,N3-Br,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.09 diazomethane ... tribromomethane shortname: 3.11.09_diazomethane--tribromomethane geometry: NCIA_D1200:3.11.09_100 reference_value: -2.619 group: Halogens tags: "N-Br,N3-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11.10 nitrogen ... bromine shortname: 3.11.10_nitrogen--bromine geometry: NCIA_D1200:3.11.10_100 reference_value: -0.797 group: Halogens tags: "N-Br,N3-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.01 135triazine ... iodine shortname: 3.12.01_135triazine--iodine geometry: NCIA_D1200:3.12.01_100 reference_value: -3.024 group: Halogens tags: "N-I,N0-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.02 135triazine ... triiodomethane shortname: 3.12.02_135triazine--triiodomethane geometry: NCIA_D1200:3.12.02_100 reference_value: -4.065 group: Halogens tags: "N-I,N0-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.03 135triazine ... iodomethane shortname: 3.12.03_135triazine--iodomethane geometry: NCIA_D1200:3.12.03_100 reference_value: -3.440 group: Halogens tags: "N-I,N0-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.04 135triazine ... diiodomethane shortname: 3.12.04_135triazine--diiodomethane geometry: NCIA_D1200:3.12.04_100 reference_value: -4.884 group: Halogens tags: "N-I,N0-I,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.05 hydrogenazide ... diiodomethane shortname: 3.12.05_hydrogenazide--diiodomethane geometry: NCIA_D1200:3.12.05_100 reference_value: -4.325 group: Halogens tags: "N-I,N2-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.06 methylazide ... tetraiodomethane shortname: 3.12.06_methylazide--tetraiodomethane geometry: NCIA_D1200:3.12.06_100 reference_value: -4.035 group: Halogens tags: "N-I,N2-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.07 methylazide ... triiodomethane shortname: 3.12.07_methylazide--triiodomethane geometry: NCIA_D1200:3.12.07_100 reference_value: -3.713 group: Halogens tags: "N-I,N2-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.08 hydrogenazide ... tetraiodomethane shortname: 3.12.08_hydrogenazide--tetraiodomethane geometry: NCIA_D1200:3.12.08_100 reference_value: -3.695 group: Halogens tags: "N-I,N2-I,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.09 methylamine ... triiodomethane shortname: 3.12.09_methylamine--triiodomethane geometry: NCIA_D1200:3.12.09_100 reference_value: -3.090 group: Halogens tags: "N-I,N1-I,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.10 methylamine ... tetraiodomethane shortname: 3.12.10_methylamine--tetraiodomethane geometry: NCIA_D1200:3.12.10_100 reference_value: -3.075 group: Halogens tags: "N-I,N1-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.11 hydrazine ... tetraiodomethane shortname: 3.12.11_hydrazine--tetraiodomethane geometry: NCIA_D1200:3.12.11_100 reference_value: -3.143 group: Halogens tags: "N-I,N1-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.12 hydrazine ... triiodomethane shortname: 3.12.12_hydrazine--triiodomethane geometry: NCIA_D1200:3.12.12_100 reference_value: -3.478 group: Halogens tags: "N-I,N1-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.13 diazomethane ... iodomethane shortname: 3.12.13_diazomethane--iodomethane geometry: NCIA_D1200:3.12.13_100 reference_value: -3.113 group: Halogens tags: "N-I,N3-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.14 nitrogen ... iodomethane shortname: 3.12.14_nitrogen--iodomethane geometry: NCIA_D1200:3.12.14_100 reference_value: -1.049 group: Halogens tags: "N-I,N3-I,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12.15 diazomethane ... triiodomethane shortname: 3.12.15_diazomethane--triiodomethane geometry: NCIA_D1200:3.12.15_100 reference_value: -2.868 group: Halogens tags: "N-I,N3-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.01 dimethylether ... hexafluorobenzene shortname: 3.13.01_dimethylether--hexafluorobenzene geometry: NCIA_D1200:3.13.01_100 reference_value: -2.481 group: Halogens tags: "O-F,O1-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.02 diacetonediperoxide ... tetrafluoroethylene shortname: 3.13.02_diacetonediperoxide--tetrafluoroethylene geometry: NCIA_D1200:3.13.02_100 reference_value: -4.482 group: Halogens tags: "O-F,O1-F,equilibrium,scaling=1.00,cluster020,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.03 formaldehyde ... trifluoromethane shortname: 3.13.03_formaldehyde--trifluoromethane geometry: NCIA_D1200:3.13.03_100 reference_value: -1.293 group: Halogens tags: "O-F,O2-F,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.04 formaldehyde ... fluorine shortname: 3.13.04_formaldehyde--fluorine geometry: NCIA_D1200:3.13.04_100 reference_value: -0.654 group: Halogens tags: "O-F,O2-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13.05 carbon_dioxide ... tetrafluoroethylene shortname: 3.13.05_carbon_dioxide--tetrafluoroethylene geometry: NCIA_D1200:3.13.05_100 reference_value: -1.725 group: Halogens tags: "O-F,O2-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.01 diacetonediperoxide ... tetrachloroethylene shortname: 3.14.01_diacetonediperoxide--tetrachloroethylene geometry: NCIA_D1200:3.14.01_100 reference_value: -5.577 group: Halogens tags: "O-Cl,O1-Cl,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.02 carbon_dioxide ... trichloromethane shortname: 3.14.02_carbon_dioxide--trichloromethane geometry: NCIA_D1200:3.14.02_100 reference_value: -1.950 group: Halogens tags: "O-Cl,O2-Cl,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.03 carbon_dioxide ... tetrachloroethylene shortname: 3.14.03_carbon_dioxide--tetrachloroethylene geometry: NCIA_D1200:3.14.03_100 reference_value: -2.499 group: Halogens tags: "O-Cl,O2-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14.04 formaldehyde ... tetrachloromethane shortname: 3.14.04_formaldehyde--tetrachloromethane geometry: NCIA_D1200:3.14.04_100 reference_value: -1.784 group: Halogens tags: "O-Cl,O2-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.01 dimethylether ... bromine shortname: 3.15.01_dimethylether--bromine geometry: NCIA_D1200:3.15.01_100 reference_value: -1.861 group: Halogens tags: "O-Br,O1-Br,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.02 carbon_dioxide ... tetrabromomethane shortname: 3.15.02_carbon_dioxide--tetrabromomethane geometry: NCIA_D1200:3.15.02_100 reference_value: -2.128 group: Halogens tags: "O-Br,O2-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.03 carbon_dioxide ... bromine shortname: 3.15.03_carbon_dioxide--bromine geometry: NCIA_D1200:3.15.03_100 reference_value: -1.517 group: Halogens tags: "O-Br,O2-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.04 carbon_dioxide ... dibromomethane shortname: 3.15.04_carbon_dioxide--dibromomethane geometry: NCIA_D1200:3.15.04_100 reference_value: -2.936 group: Halogens tags: "O-Br,O2-Br,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15.05 formaldehyde ... tribromomethane shortname: 3.15.05_formaldehyde--tribromomethane geometry: NCIA_D1200:3.15.05_100 reference_value: -2.194 group: Halogens tags: "O-Br,O2-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.01 acetone ... tetraiodomethane shortname: 3.16.01_acetone--tetraiodomethane geometry: NCIA_D1200:3.16.01_100 reference_value: -3.383 group: Halogens tags: "O-I,O2-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.02 formaldehyde ... iodine shortname: 3.16.02_formaldehyde--iodine geometry: NCIA_D1200:3.16.02_100 reference_value: -1.604 group: Halogens tags: "O-I,O2-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.03 carbon_dioxide ... iodine shortname: 3.16.03_carbon_dioxide--iodine geometry: NCIA_D1200:3.16.03_100 reference_value: -1.638 group: Halogens tags: "O-I,O2-I,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.04 formaldehyde ... tetraiodomethane shortname: 3.16.04_formaldehyde--tetraiodomethane geometry: NCIA_D1200:3.16.04_100 reference_value: -2.175 group: Halogens tags: "O-I,O2-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.05 trioxane ... iodine shortname: 3.16.05_trioxane--iodine geometry: NCIA_D1200:3.16.05_100 reference_value: -2.373 group: Halogens tags: "O-I,O1-I,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.06 hydogenperoxide ... iodine shortname: 3.16.06_hydogenperoxide--iodine geometry: NCIA_D1200:3.16.06_100 reference_value: -2.185 group: Halogens tags: "O-I,O1-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.07 dimethylperoxide ... diiodomethane shortname: 3.16.07_dimethylperoxide--diiodomethane geometry: NCIA_D1200:3.16.07_100 reference_value: -4.823 group: Halogens tags: "O-I,O1-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16.08 hydogenperoxide ... triiodomethane shortname: 3.16.08_hydogenperoxide--triiodomethane geometry: NCIA_D1200:3.16.08_100 reference_value: -3.765 group: Halogens tags: "O-I,O1-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.01 nidopentaborane ... fluorine shortname: 3.17.01_nidopentaborane--fluorine geometry: NCIA_D1200:3.17.01_100 reference_value: -0.809 group: Halogens tags: "B-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.02 arachnopentaborane ... hexafluorobenzene shortname: 3.17.02_arachnopentaborane--hexafluorobenzene geometry: NCIA_D1200:3.17.02_100 reference_value: -4.014 group: Halogens tags: "B-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.03 nidopentaborane ... tetrafluoromethane shortname: 3.17.03_nidopentaborane--tetrafluoromethane geometry: NCIA_D1200:3.17.03_100 reference_value: -1.483 group: Halogens tags: "B-F,equilibrium,scaling=1.00,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.04 arachnopentaborane ... difluoromethane shortname: 3.17.04_arachnopentaborane--difluoromethane geometry: NCIA_D1200:3.17.04_100 reference_value: -3.447 group: Halogens tags: "B-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.05 borazine ... tetrafluoroethylene shortname: 3.17.05_borazine--tetrafluoroethylene geometry: NCIA_D1200:3.17.05_100 reference_value: -3.388 group: Halogens tags: "B-F,B0-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.06 borazine ... difluoromethane shortname: 3.17.06_borazine--difluoromethane geometry: NCIA_D1200:3.17.06_100 reference_value: -2.366 group: Halogens tags: "B-F,B0-F,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.07 borazine ... trifluoromethane shortname: 3.17.07_borazine--trifluoromethane geometry: NCIA_D1200:3.17.07_100 reference_value: -1.374 group: Halogens tags: "B-F,B0-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17.08 borazine ... hexafluorobenzene shortname: 3.17.08_borazine--hexafluorobenzene geometry: NCIA_D1200:3.17.08_100 reference_value: -5.424 group: Halogens tags: "B-F,B0-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.01 arachnopentaborane ... chloromethane shortname: 3.18.01_arachnopentaborane--chloromethane geometry: NCIA_D1200:3.18.01_100 reference_value: -2.592 group: Halogens tags: "B-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.02 arachnopentaborane ... chlorine shortname: 3.18.02_arachnopentaborane--chlorine geometry: NCIA_D1200:3.18.02_100 reference_value: -2.548 group: Halogens tags: "B-Cl,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.03 nidopentaborane ... chlorine shortname: 3.18.03_nidopentaborane--chlorine geometry: NCIA_D1200:3.18.03_100 reference_value: -1.806 group: Halogens tags: "B-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.04 diborane ... chlorine shortname: 3.18.04_diborane--chlorine geometry: NCIA_D1200:3.18.04_100 reference_value: -1.316 group: Halogens tags: "B-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.05 borazine ... tetrachloroethylene shortname: 3.18.05_borazine--tetrachloroethylene geometry: NCIA_D1200:3.18.05_100 reference_value: -4.655 group: Halogens tags: "B-Cl,B0-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.06 borazine ... dichloromethane shortname: 3.18.06_borazine--dichloromethane geometry: NCIA_D1200:3.18.06_100 reference_value: -3.744 group: Halogens tags: "B-Cl,B0-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.07 borazine ... trichloromethane shortname: 3.18.07_borazine--trichloromethane geometry: NCIA_D1200:3.18.07_100 reference_value: -2.649 group: Halogens tags: "B-Cl,B0-Cl,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18.08 borazine ... tetrachloromethane shortname: 3.18.08_borazine--tetrachloromethane geometry: NCIA_D1200:3.18.08_100 reference_value: -2.975 group: Halogens tags: "B-Cl,B0-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.01 arachnopentaborane ... bromomethane shortname: 3.19.01_arachnopentaborane--bromomethane geometry: NCIA_D1200:3.19.01_100 reference_value: -2.795 group: Halogens tags: "B-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.02 diborane ... bromomethane shortname: 3.19.02_diborane--bromomethane geometry: NCIA_D1200:3.19.02_100 reference_value: -2.260 group: Halogens tags: "B-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.03 nidopentaborane ... bromine shortname: 3.19.03_nidopentaborane--bromine geometry: NCIA_D1200:3.19.03_100 reference_value: -2.067 group: Halogens tags: "B-Br,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.04 arachnopentaborane ... tetrabromomethane shortname: 3.19.04_arachnopentaborane--tetrabromomethane geometry: NCIA_D1200:3.19.04_100 reference_value: -4.276 group: Halogens tags: "B-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.05 borazine ... bromomethane shortname: 3.19.05_borazine--bromomethane geometry: NCIA_D1200:3.19.05_100 reference_value: -2.746 group: Halogens tags: "B-Br,B0-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.06 borazine ... dibromomethane shortname: 3.19.06_borazine--dibromomethane geometry: NCIA_D1200:3.19.06_100 reference_value: -3.059 group: Halogens tags: "B-Br,B0-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19.07 borazine ... tribromomethane shortname: 3.19.07_borazine--tribromomethane geometry: NCIA_D1200:3.19.07_100 reference_value: -3.091 group: Halogens tags: "B-Br,B0-Br,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.01 borazine ... tetraiodomethane shortname: 3.20.01_borazine--tetraiodomethane geometry: NCIA_D1200:3.20.01_100 reference_value: -3.712 group: Halogens tags: "B-I,B0-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.02 borazine ... diiodomethane shortname: 3.20.02_borazine--diiodomethane geometry: NCIA_D1200:3.20.02_100 reference_value: -4.353 group: Halogens tags: "B-I,B0-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.03 borazine ... iodine shortname: 3.20.03_borazine--iodine geometry: NCIA_D1200:3.20.03_100 reference_value: -2.695 group: Halogens tags: "B-I,B0-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.04 borazine ... triiodomethane shortname: 3.20.04_borazine--triiodomethane geometry: NCIA_D1200:3.20.04_100 reference_value: -2.958 group: Halogens tags: "B-I,B0-I,equilibrium,scaling=1.00,cluster050,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.05 diborane ... iodine shortname: 3.20.05_diborane--iodine geometry: NCIA_D1200:3.20.05_100 reference_value: -1.690 group: Halogens tags: "B-I,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.06 arachnopentaborane ... iodine shortname: 3.20.06_arachnopentaborane--iodine geometry: NCIA_D1200:3.20.06_100 reference_value: -3.361 group: Halogens tags: "B-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.07 diborane ... iodomethane shortname: 3.20.07_diborane--iodomethane geometry: NCIA_D1200:3.20.07_100 reference_value: -2.259 group: Halogens tags: "B-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20.08 nidopentaborane ... iodomethane shortname: 3.20.08_nidopentaborane--iodomethane geometry: NCIA_D1200:3.20.08_100 reference_value: -2.032 group: Halogens tags: "B-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.01 phosphorine ... tetrafluoromethane shortname: 3.21.01_phosphorine--tetrafluoromethane geometry: NCIA_D1200:3.21.01_100 reference_value: -1.750 group: Halogens tags: "P-F,P0-F,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.02 phosphorine ... tetrafluoroethylene shortname: 3.21.02_phosphorine--tetrafluoroethylene geometry: NCIA_D1200:3.21.02_100 reference_value: -3.884 group: Halogens tags: "P-F,P0-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.03 phosphine ... hexafluorobenzene shortname: 3.21.03_phosphine--hexafluorobenzene geometry: NCIA_D1200:3.21.03_100 reference_value: -2.646 group: Halogens tags: "P-F,P1-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.04 phosphorus4 ... hexafluorobenzene shortname: 3.21.04_phosphorus4--hexafluorobenzene geometry: NCIA_D1200:3.21.04_100 reference_value: -4.492 group: Halogens tags: "P-F,P1-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.05 phosphorus4 ... tetrafluoromethane shortname: 3.21.05_phosphorus4--tetrafluoromethane geometry: NCIA_D1200:3.21.05_100 reference_value: -1.357 group: Halogens tags: "P-F,P1-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.06 phosphorus4 ... trifluoromethane shortname: 3.21.06_phosphorus4--trifluoromethane geometry: NCIA_D1200:3.21.06_100 reference_value: -1.498 group: Halogens tags: "P-F,P1-F,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.07 diphosphene ... hexafluorobenzene shortname: 3.21.07_diphosphene--hexafluorobenzene geometry: NCIA_D1200:3.21.07_100 reference_value: -3.812 group: Halogens tags: "P-F,P2-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.08 diphosphene ... tetrafluoroethylene shortname: 3.21.08_diphosphene--tetrafluoroethylene geometry: NCIA_D1200:3.21.08_100 reference_value: -1.669 group: Halogens tags: "P-F,P2-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.09 diphosphene ... tetrafluoromethane shortname: 3.21.09_diphosphene--tetrafluoromethane geometry: NCIA_D1200:3.21.09_100 reference_value: -1.032 group: Halogens tags: "P-F,P2-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21.10 diphosphene ... trifluoromethane shortname: 3.21.10_diphosphene--trifluoromethane geometry: NCIA_D1200:3.21.10_100 reference_value: -1.035 group: Halogens tags: "P-F,P2-F,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.01 phosphorine ... chlorine shortname: 3.22.01_phosphorine--chlorine geometry: NCIA_D1200:3.22.01_100 reference_value: -2.248 group: Halogens tags: "P-Cl,P0-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.02 phosphorine ... trichloromethane shortname: 3.22.02_phosphorine--trichloromethane geometry: NCIA_D1200:3.22.02_100 reference_value: -3.094 group: Halogens tags: "P-Cl,P0-Cl,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.03 phosphorine ... dichloromethane shortname: 3.22.03_phosphorine--dichloromethane geometry: NCIA_D1200:3.22.03_100 reference_value: -4.714 group: Halogens tags: "P-Cl,P0-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.04 phosphorine ... chloromethane shortname: 3.22.04_phosphorine--chloromethane geometry: NCIA_D1200:3.22.04_100 reference_value: -3.376 group: Halogens tags: "P-Cl,P0-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.05 phosphorus4 ... dichloromethane shortname: 3.22.05_phosphorus4--dichloromethane geometry: NCIA_D1200:3.22.05_100 reference_value: -3.026 group: Halogens tags: "P-Cl,P1-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.06 phosphine ... tetrachloroethylene shortname: 3.22.06_phosphine--tetrachloroethylene geometry: NCIA_D1200:3.22.06_100 reference_value: -2.569 group: Halogens tags: "P-Cl,P1-Cl,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.07 phosphorus4 ... chlorine shortname: 3.22.07_phosphorus4--chlorine geometry: NCIA_D1200:3.22.07_100 reference_value: -2.191 group: Halogens tags: "P-Cl,P1-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.08 diphosphine ... tetrachloroethylene shortname: 3.22.08_diphosphine--tetrachloroethylene geometry: NCIA_D1200:3.22.08_100 reference_value: -3.719 group: Halogens tags: "P-Cl,P1-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.09 diphosphene ... trichloromethane shortname: 3.22.09_diphosphene--trichloromethane geometry: NCIA_D1200:3.22.09_100 reference_value: -2.119 group: Halogens tags: "P-Cl,P2-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.10 diphosphene ... tetrachloromethane shortname: 3.22.10_diphosphene--tetrachloromethane geometry: NCIA_D1200:3.22.10_100 reference_value: -2.212 group: Halogens tags: "P-Cl,P2-Cl,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.11 diphosphene ... chlorine shortname: 3.22.11_diphosphene--chlorine geometry: NCIA_D1200:3.22.11_100 reference_value: -1.493 group: Halogens tags: "P-Cl,P2-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22.12 diphosphene ... dichloromethane shortname: 3.22.12_diphosphene--dichloromethane geometry: NCIA_D1200:3.22.12_100 reference_value: -2.811 group: Halogens tags: "P-Cl,P2-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.01 phosphorine ... bromomethane shortname: 3.23.01_phosphorine--bromomethane geometry: NCIA_D1200:3.23.01_100 reference_value: -2.627 group: Halogens tags: "P-Br,P0-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.02 phosphorine ... tetrabromomethane shortname: 3.23.02_phosphorine--tetrabromomethane geometry: NCIA_D1200:3.23.02_100 reference_value: -3.935 group: Halogens tags: "P-Br,P0-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.03 phosphorine ... tribromomethane shortname: 3.23.03_phosphorine--tribromomethane geometry: NCIA_D1200:3.23.03_100 reference_value: -3.705 group: Halogens tags: "P-Br,P0-Br,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.04 phosphorine ... bromine shortname: 3.23.04_phosphorine--bromine geometry: NCIA_D1200:3.23.04_100 reference_value: -2.620 group: Halogens tags: "P-Br,P0-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.05 phosphine ... tribromomethane shortname: 3.23.05_phosphine--tribromomethane geometry: NCIA_D1200:3.23.05_100 reference_value: -1.764 group: Halogens tags: "P-Br,P1-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.06 phosphorus4 ... bromine shortname: 3.23.06_phosphorus4--bromine geometry: NCIA_D1200:3.23.06_100 reference_value: -2.678 group: Halogens tags: "P-Br,P1-Br,equilibrium,scaling=1.00,cluster050,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.07 diphosphine ... bromine shortname: 3.23.07_diphosphine--bromine geometry: NCIA_D1200:3.23.07_100 reference_value: -2.233 group: Halogens tags: "P-Br,P1-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.08 phosphorus4 ... bromomethane shortname: 3.23.08_phosphorus4--bromomethane geometry: NCIA_D1200:3.23.08_100 reference_value: -2.828 group: Halogens tags: "P-Br,P1-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.09 diphosphene ... bromine shortname: 3.23.09_diphosphene--bromine geometry: NCIA_D1200:3.23.09_100 reference_value: -1.867 group: Halogens tags: "P-Br,P2-Br,equilibrium,scaling=1.00,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.10 diphosphene ... tribromomethane shortname: 3.23.10_diphosphene--tribromomethane geometry: NCIA_D1200:3.23.10_100 reference_value: -2.618 group: Halogens tags: "P-Br,P2-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.11 diphosphene ... tetrabromomethane shortname: 3.23.11_diphosphene--tetrabromomethane geometry: NCIA_D1200:3.23.11_100 reference_value: -2.706 group: Halogens tags: "P-Br,P2-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23.12 diphosphene ... dibromomethane shortname: 3.23.12_diphosphene--dibromomethane geometry: NCIA_D1200:3.23.12_100 reference_value: -3.056 group: Halogens tags: "P-Br,P2-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.01 phosphorine ... iodine shortname: 3.24.01_phosphorine--iodine geometry: NCIA_D1200:3.24.01_100 reference_value: -3.117 group: Halogens tags: "P-I,P0-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.02 phosphorine ... diiodomethane shortname: 3.24.02_phosphorine--diiodomethane geometry: NCIA_D1200:3.24.02_100 reference_value: -4.548 group: Halogens tags: "P-I,P0-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.03 phosphorine ... iodomethane shortname: 3.24.03_phosphorine--iodomethane geometry: NCIA_D1200:3.24.03_100 reference_value: -3.765 group: Halogens tags: "P-I,P0-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.04 phosphorine ... tetraiodomethane shortname: 3.24.04_phosphorine--tetraiodomethane geometry: NCIA_D1200:3.24.04_100 reference_value: -4.647 group: Halogens tags: "P-I,P0-I,equilibrium,scaling=1.00,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.05 diphosphine ... diiodomethane shortname: 3.24.05_diphosphine--diiodomethane geometry: NCIA_D1200:3.24.05_100 reference_value: -4.084 group: Halogens tags: "P-I,P1-I,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.06 phosphine ... iodine shortname: 3.24.06_phosphine--iodine geometry: NCIA_D1200:3.24.06_100 reference_value: -1.676 group: Halogens tags: "P-I,P1-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.07 phosphine ... diiodomethane shortname: 3.24.07_phosphine--diiodomethane geometry: NCIA_D1200:3.24.07_100 reference_value: -3.201 group: Halogens tags: "P-I,P1-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.08 phosphine ... tetraiodomethane shortname: 3.24.08_phosphine--tetraiodomethane geometry: NCIA_D1200:3.24.08_100 reference_value: -2.110 group: Halogens tags: "P-I,P1-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.09 diphosphene ... tetraiodomethane shortname: 3.24.09_diphosphene--tetraiodomethane geometry: NCIA_D1200:3.24.09_100 reference_value: -3.374 group: Halogens tags: "P-I,P2-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.10 diphosphene ... iodine shortname: 3.24.10_diphosphene--iodine geometry: NCIA_D1200:3.24.10_100 reference_value: -2.475 group: Halogens tags: "P-I,P2-I,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.11 diphosphene ... diiodomethane shortname: 3.24.11_diphosphene--diiodomethane geometry: NCIA_D1200:3.24.11_100 reference_value: -3.744 group: Halogens tags: "P-I,P2-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24.12 diphosphene ... triiodomethane shortname: 3.24.12_diphosphene--triiodomethane geometry: NCIA_D1200:3.24.12_100 reference_value: -3.466 group: Halogens tags: "P-I,P2-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.01 thiophene ... difluoromethane shortname: 3.25.01_thiophene--difluoromethane geometry: NCIA_D1200:3.25.01_100 reference_value: -3.268 group: Halogens tags: "S-F,S0-F,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.02 thiophene ... tetrafluoroethylene shortname: 3.25.02_thiophene--tetrafluoroethylene geometry: NCIA_D1200:3.25.02_100 reference_value: -3.919 group: Halogens tags: "S-F,S0-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.03 thiophene ... hexafluorobenzene shortname: 3.25.03_thiophene--hexafluorobenzene geometry: NCIA_D1200:3.25.03_100 reference_value: -5.831 group: Halogens tags: "S-F,S0-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.04 thiophene ... fluoromethane shortname: 3.25.04_thiophene--fluoromethane geometry: NCIA_D1200:3.25.04_100 reference_value: -2.520 group: Halogens tags: "S-F,S0-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.05 dimethylsulfide ... hexafluorobenzene shortname: 3.25.05_dimethylsulfide--hexafluorobenzene geometry: NCIA_D1200:3.25.05_100 reference_value: -4.920 group: Halogens tags: "S-F,S1-F,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.06 sulfur ... tetrafluoromethane shortname: 3.25.06_sulfur--tetrafluoromethane geometry: NCIA_D1200:3.25.06_100 reference_value: -1.716 group: Halogens tags: "S-F,S1-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.07 dithiethane ... tetrafluoroethylene shortname: 3.25.07_dithiethane--tetrafluoroethylene geometry: NCIA_D1200:3.25.07_100 reference_value: -4.054 group: Halogens tags: "S-F,S1-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.08 trithiane ... hexafluorobenzene shortname: 3.25.08_trithiane--hexafluorobenzene geometry: NCIA_D1200:3.25.08_100 reference_value: -7.180 group: Halogens tags: "S-F,S2-F,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.09 carbondisulfide ... fluoromethane shortname: 3.25.09_carbondisulfide--fluoromethane geometry: NCIA_D1200:3.25.09_100 reference_value: -1.461 group: Halogens tags: "S-F,S2-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25.10 thioacetone ... tetrafluoromethane shortname: 3.25.10_thioacetone--tetrafluoromethane geometry: NCIA_D1200:3.25.10_100 reference_value: -1.810 group: Halogens tags: "S-F,S2-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.01 thiophene ... trichloromethane shortname: 3.26.01_thiophene--trichloromethane geometry: NCIA_D1200:3.26.01_100 reference_value: -2.928 group: Halogens tags: "S-Cl,S0-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.02 thiophene ... tetrachloromethane shortname: 3.26.02_thiophene--tetrachloromethane geometry: NCIA_D1200:3.26.02_100 reference_value: -3.213 group: Halogens tags: "S-Cl,S0-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.03 thiophene ... chloromethane shortname: 3.26.03_thiophene--chloromethane geometry: NCIA_D1200:3.26.03_100 reference_value: -3.281 group: Halogens tags: "S-Cl,S0-Cl,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.04 thiophene ... chlorine shortname: 3.26.04_thiophene--chlorine geometry: NCIA_D1200:3.26.04_100 reference_value: -2.211 group: Halogens tags: "S-Cl,S0-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.05 dithiethane ... tetrachloroethylene shortname: 3.26.05_dithiethane--tetrachloroethylene geometry: NCIA_D1200:3.26.05_100 reference_value: -4.739 group: Halogens tags: "S-Cl,S1-Cl,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.06 sulfur ... tetrachloromethane shortname: 3.26.06_sulfur--tetrachloromethane geometry: NCIA_D1200:3.26.06_100 reference_value: -3.515 group: Halogens tags: "S-Cl,S1-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.07 sulfur ... chloromethane shortname: 3.26.07_sulfur--chloromethane geometry: NCIA_D1200:3.26.07_100 reference_value: -3.194 group: Halogens tags: "S-Cl,S1-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.08 dimethyldisulfide ... chloromethane shortname: 3.26.08_dimethyldisulfide--chloromethane geometry: NCIA_D1200:3.26.08_100 reference_value: -3.309 group: Halogens tags: "S-Cl,S1-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.09 carbondisulfide ... trichloromethane shortname: 3.26.09_carbondisulfide--trichloromethane geometry: NCIA_D1200:3.26.09_100 reference_value: -2.554 group: Halogens tags: "S-Cl,S2-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.10 carbondisulfide ... tetrachloromethane shortname: 3.26.10_carbondisulfide--tetrachloromethane geometry: NCIA_D1200:3.26.10_100 reference_value: -2.670 group: Halogens tags: "S-Cl,S2-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.11 trithiane ... tetrachloroethylene shortname: 3.26.11_trithiane--tetrachloroethylene geometry: NCIA_D1200:3.26.11_100 reference_value: -5.323 group: Halogens tags: "S-Cl,S2-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26.12 trithiane ... chlorine shortname: 3.26.12_trithiane--chlorine geometry: NCIA_D1200:3.26.12_100 reference_value: -2.266 group: Halogens tags: "S-Cl,S2-Cl,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.01 thiophene ... bromomethane shortname: 3.27.01_thiophene--bromomethane geometry: NCIA_D1200:3.27.01_100 reference_value: -3.488 group: Halogens tags: "S-Br,S0-Br,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.02 thiophene ... tetrabromomethane shortname: 3.27.02_thiophene--tetrabromomethane geometry: NCIA_D1200:3.27.02_100 reference_value: -3.569 group: Halogens tags: "S-Br,S0-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.03 thiophene ... bromine shortname: 3.27.03_thiophene--bromine geometry: NCIA_D1200:3.27.03_100 reference_value: -2.530 group: Halogens tags: "S-Br,S0-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.04 thiophene ... tribromomethane shortname: 3.27.04_thiophene--tribromomethane geometry: NCIA_D1200:3.27.04_100 reference_value: -3.510 group: Halogens tags: "S-Br,S0-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.05 sulfur ... tribromomethane shortname: 3.27.05_sulfur--tribromomethane geometry: NCIA_D1200:3.27.05_100 reference_value: -4.001 group: Halogens tags: "S-Br,S1-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.06 dimethyldisulfide ... bromine shortname: 3.27.06_dimethyldisulfide--bromine geometry: NCIA_D1200:3.27.06_100 reference_value: -2.640 group: Halogens tags: "S-Br,S1-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.07 sulfur ... dibromomethane shortname: 3.27.07_sulfur--dibromomethane geometry: NCIA_D1200:3.27.07_100 reference_value: -5.006 group: Halogens tags: "S-Br,S1-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.08 sulfur ... bromine shortname: 3.27.08_sulfur--bromine geometry: NCIA_D1200:3.27.08_100 reference_value: -3.113 group: Halogens tags: "S-Br,S1-Br,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.09 carbondisulfide ... tribromomethane shortname: 3.27.09_carbondisulfide--tribromomethane geometry: NCIA_D1200:3.27.09_100 reference_value: -3.034 group: Halogens tags: "S-Br,S2-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27.10 carbondisulfide ... bromine shortname: 3.27.10_carbondisulfide--bromine geometry: NCIA_D1200:3.27.10_100 reference_value: -2.208 group: Halogens tags: "S-Br,S2-Br,equilibrium,scaling=1.00,cluster050,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.01 thiophene ... iodomethane shortname: 3.28.01_thiophene--iodomethane geometry: NCIA_D1200:3.28.01_100 reference_value: -3.711 group: Halogens tags: "S-I,S0-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.02 thiophene ... diiodomethane shortname: 3.28.02_thiophene--diiodomethane geometry: NCIA_D1200:3.28.02_100 reference_value: -5.332 group: Halogens tags: "S-I,S0-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.03 thiophene ... triiodomethane shortname: 3.28.03_thiophene--triiodomethane geometry: NCIA_D1200:3.28.03_100 reference_value: -4.239 group: Halogens tags: "S-I,S0-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.04 thiophene ... tetraiodomethane shortname: 3.28.04_thiophene--tetraiodomethane geometry: NCIA_D1200:3.28.04_100 reference_value: -4.449 group: Halogens tags: "S-I,S0-I,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.05 carbondisulfide ... iodomethane shortname: 3.28.05_carbondisulfide--iodomethane geometry: NCIA_D1200:3.28.05_100 reference_value: -2.083 group: Halogens tags: "S-I,S2-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.06 thioacetone ... iodomethane shortname: 3.28.06_thioacetone--iodomethane geometry: NCIA_D1200:3.28.06_100 reference_value: -4.033 group: Halogens tags: "S-I,S2-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.07 thioacetone ... tetraiodomethane shortname: 3.28.07_thioacetone--tetraiodomethane geometry: NCIA_D1200:3.28.07_100 reference_value: -4.005 group: Halogens tags: "S-I,S2-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.08 carbondisulfide ... iodine shortname: 3.28.08_carbondisulfide--iodine geometry: NCIA_D1200:3.28.08_100 reference_value: -2.649 group: Halogens tags: "S-I,S2-I,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.09 dimethylsulfide ... iodine shortname: 3.28.09_dimethylsulfide--iodine geometry: NCIA_D1200:3.28.09_100 reference_value: -2.705 group: Halogens tags: "S-I,S1-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.10 dithiethane ... triiodomethane shortname: 3.28.10_dithiethane--triiodomethane geometry: NCIA_D1200:3.28.10_100 reference_value: -5.729 group: Halogens tags: "S-I,S1-I,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.11 sulfur ... diiodomethane shortname: 3.28.11_sulfur--diiodomethane geometry: NCIA_D1200:3.28.11_100 reference_value: -4.765 group: Halogens tags: "S-I,S1-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28.12 dithiethane ... tetraiodomethane shortname: 3.28.12_dithiethane--tetraiodomethane geometry: NCIA_D1200:3.28.12_100 reference_value: -5.821 group: Halogens tags: "S-I,S1-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29.01 tetrafluoromethane ... difluoromethane shortname: 3.29.01_tetrafluoromethane--difluoromethane geometry: NCIA_D1200:3.29.01_100 reference_value: -1.335 group: Halogens tags: "F-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29.02 fluoromethane ... trifluoromethane shortname: 3.29.02_fluoromethane--trifluoromethane geometry: NCIA_D1200:3.29.02_100 reference_value: -0.984 group: Halogens tags: "F-F,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29.03 fluorine ... trifluoromethane shortname: 3.29.03_fluorine--trifluoromethane geometry: NCIA_D1200:3.29.03_100 reference_value: -0.631 group: Halogens tags: "F-F,equilibrium,scaling=1.00,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30.01 tetrafluoromethane ... tetrachloromethane shortname: 3.30.01_tetrafluoromethane--tetrachloromethane geometry: NCIA_D1200:3.30.01_100 reference_value: -1.490 group: Halogens tags: "F-Cl,equilibrium,scaling=1.00,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30.02 fluorine ... tetrachloroethylene shortname: 3.30.02_fluorine--tetrachloroethylene geometry: NCIA_D1200:3.30.02_100 reference_value: -1.435 group: Halogens tags: "F-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30.03 trifluoromethane ... trichloromethane shortname: 3.30.03_trifluoromethane--trichloromethane geometry: NCIA_D1200:3.30.03_100 reference_value: -1.928 group: Halogens tags: "F-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31.01 hexafluorobenzene ... bromine shortname: 3.31.01_hexafluorobenzene--bromine geometry: NCIA_D1200:3.31.01_100 reference_value: -3.548 group: Halogens tags: "F-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31.02 tetrafluoroethylene ... tetrabromomethane shortname: 3.31.02_tetrafluoroethylene--tetrabromomethane geometry: NCIA_D1200:3.31.02_100 reference_value: -3.245 group: Halogens tags: "F-Br,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31.03 tetrafluoroethylene ... bromomethane shortname: 3.31.03_tetrafluoroethylene--bromomethane geometry: NCIA_D1200:3.31.03_100 reference_value: -2.469 group: Halogens tags: "F-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32.01 trifluoromethane ... iodine shortname: 3.32.01_trifluoromethane--iodine geometry: NCIA_D1200:3.32.01_100 reference_value: -1.067 group: Halogens tags: "F-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32.02 hexafluorobenzene ... iodomethane shortname: 3.32.02_hexafluorobenzene--iodomethane geometry: NCIA_D1200:3.32.02_100 reference_value: -4.151 group: Halogens tags: "F-I,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32.03 tetrafluoromethane ... tetraiodomethane shortname: 3.32.03_tetrafluoromethane--tetraiodomethane geometry: NCIA_D1200:3.32.03_100 reference_value: -1.664 group: Halogens tags: "F-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33.01 tetrachloroethylene ... trichloromethane shortname: 3.33.01_tetrachloroethylene--trichloromethane geometry: NCIA_D1200:3.33.01_100 reference_value: -3.976 group: Halogens tags: "Cl-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33.02 chlorine ... chloromethane shortname: 3.33.02_chlorine--chloromethane geometry: NCIA_D1200:3.33.02_100 reference_value: -1.549 group: Halogens tags: "Cl-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33.03 dichloromethane ... tetrachloromethane shortname: 3.33.03_dichloromethane--tetrachloromethane geometry: NCIA_D1200:3.33.03_100 reference_value: -2.827 group: Halogens tags: "Cl-Cl,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33.04 tetrachloroethylene ... chlorine shortname: 3.33.04_tetrachloroethylene--chlorine geometry: NCIA_D1200:3.33.04_100 reference_value: -2.885 group: Halogens tags: "Cl-Cl,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34.01 tetrachloromethane ... tetrabromomethane shortname: 3.34.01_tetrachloromethane--tetrabromomethane geometry: NCIA_D1200:3.34.01_100 reference_value: -2.951 group: Halogens tags: "Cl-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34.02 chloromethane ... tetrabromomethane shortname: 3.34.02_chloromethane--tetrabromomethane geometry: NCIA_D1200:3.34.02_100 reference_value: -2.507 group: Halogens tags: "Cl-Br,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34.03 dichloromethane ... bromine shortname: 3.34.03_dichloromethane--bromine geometry: NCIA_D1200:3.34.03_100 reference_value: -2.432 group: Halogens tags: "Cl-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34.04 tetrachloroethylene ... tribromomethane shortname: 3.34.04_tetrachloroethylene--tribromomethane geometry: NCIA_D1200:3.34.04_100 reference_value: -4.404 group: Halogens tags: "Cl-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35.01 tetrachloroethylene ... triiodomethane shortname: 3.35.01_tetrachloroethylene--triiodomethane geometry: NCIA_D1200:3.35.01_100 reference_value: -4.784 group: Halogens tags: "Cl-I,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35.02 trichloromethane ... tetraiodomethane shortname: 3.35.02_trichloromethane--tetraiodomethane geometry: NCIA_D1200:3.35.02_100 reference_value: -2.959 group: Halogens tags: "Cl-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35.03 tetrachloromethane ... tetraiodomethane shortname: 3.35.03_tetrachloromethane--tetraiodomethane geometry: NCIA_D1200:3.35.03_100 reference_value: -3.287 group: Halogens tags: "Cl-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35.04 dichloromethane ... iodomethane shortname: 3.35.04_dichloromethane--iodomethane geometry: NCIA_D1200:3.35.04_100 reference_value: -3.791 group: Halogens tags: "Cl-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36.01 tribromomethane ... bromine shortname: 3.36.01_tribromomethane--bromine geometry: NCIA_D1200:3.36.01_100 reference_value: -2.594 group: Halogens tags: "Br-Br,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36.02 tetrabromomethane ... bromomethane shortname: 3.36.02_tetrabromomethane--bromomethane geometry: NCIA_D1200:3.36.02_100 reference_value: -2.519 group: Halogens tags: "Br-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36.03 tetrabromomethane ... tribromomethane shortname: 3.36.03_tetrabromomethane--tribromomethane geometry: NCIA_D1200:3.36.03_100 reference_value: -3.163 group: Halogens tags: "Br-Br,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37.01 tetrabromomethane ... triiodomethane shortname: 3.37.01_tetrabromomethane--triiodomethane geometry: NCIA_D1200:3.37.01_100 reference_value: -3.726 group: Halogens tags: "Br-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37.02 bromomethane ... diiodomethane shortname: 3.37.02_bromomethane--diiodomethane geometry: NCIA_D1200:3.37.02_100 reference_value: -2.156 group: Halogens tags: "Br-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37.03 dibromomethane ... iodine shortname: 3.37.03_dibromomethane--iodine geometry: NCIA_D1200:3.37.03_100 reference_value: -3.034 group: Halogens tags: "Br-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37.04 bromomethane ... triiodomethane shortname: 3.37.04_bromomethane--triiodomethane geometry: NCIA_D1200:3.37.04_100 reference_value: -2.983 group: Halogens tags: "Br-I,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38.01 diiodomethane ... diiodomethane shortname: 3.38.01_diiodomethane--diiodomethane geometry: NCIA_D1200:3.38.01_100 reference_value: -5.159 group: Halogens tags: "I-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38.02 tetraiodomethane ... iodomethane shortname: 3.38.02_tetraiodomethane--iodomethane geometry: NCIA_D1200:3.38.02_100 reference_value: -3.289 group: Halogens tags: "I-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38.03 triiodomethane ... tetraiodomethane shortname: 3.38.03_triiodomethane--tetraiodomethane geometry: NCIA_D1200:3.38.03_100 reference_value: -5.239 group: Halogens tags: "I-I,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38.04 iodine ... diiodomethane shortname: 3.38.04_iodine--diiodomethane geometry: NCIA_D1200:3.38.04_100 reference_value: -3.331 group: Halogens tags: "I-I,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01.01 hydrogen ... helium shortname: 4.01.01_hydrogen--helium geometry: NCIA_D1200:4.01.01_100 reference_value: -0.020 group: NobleGases tags: "H-He,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02.01 hydrogen ... neon shortname: 4.02.01_hydrogen--neon geometry: NCIA_D1200:4.02.01_100 reference_value: -0.056 group: NobleGases tags: "H-Ne,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03.01 hydrogen ... argon shortname: 4.03.01_hydrogen--argon geometry: NCIA_D1200:4.03.01_100 reference_value: -0.149 group: NobleGases tags: "H-Ar,equilibrium,scaling=1.00,cluster020,cluster050,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04.01 hydrogen ... krypton shortname: 4.04.01_hydrogen--krypton geometry: NCIA_D1200:4.04.01_100 reference_value: -0.176 group: NobleGases tags: "H-Kr,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05.01 hydrogen ... xenon shortname: 4.05.01_hydrogen--xenon geometry: NCIA_D1200:4.05.01_100 reference_value: -0.199 group: NobleGases tags: "H-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.01 butane ... helium shortname: 4.06.01_butane--helium geometry: NCIA_D1200:4.06.01_100 reference_value: -0.189 group: NobleGases tags: "C-He,C1-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.02 pentane ... helium shortname: 4.06.02_pentane--helium geometry: NCIA_D1200:4.06.02_100 reference_value: -0.205 group: NobleGases tags: "C-He,C1-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.03 cyclopentadiene ... helium shortname: 4.06.03_cyclopentadiene--helium geometry: NCIA_D1200:4.06.03_100 reference_value: -0.070 group: NobleGases tags: "C-He,C2-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.04 butadinene ... helium shortname: 4.06.04_butadinene--helium geometry: NCIA_D1200:4.06.04_100 reference_value: -0.135 group: NobleGases tags: "C-He,C2-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.05 toluene ... helium shortname: 4.06.05_toluene--helium geometry: NCIA_D1200:4.06.05_100 reference_value: -0.278 group: NobleGases tags: "C-He,C0-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.06 benzene ... helium shortname: 4.06.06_benzene--helium geometry: NCIA_D1200:4.06.06_100 reference_value: -0.265 group: NobleGases tags: "C-He,C0-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.07 cyclopentane ... helium shortname: 4.06.07_cyclopentane--helium geometry: NCIA_D1200:4.06.07_100 reference_value: -0.221 group: NobleGases tags: "C-He,C1c-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.08 cyclohexane ... helium shortname: 4.06.08_cyclohexane--helium geometry: NCIA_D1200:4.06.08_100 reference_value: -0.157 group: NobleGases tags: "C-He,C1c-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.09 neohexane ... helium shortname: 4.06.09_neohexane--helium geometry: NCIA_D1200:4.06.09_100 reference_value: -0.167 group: NobleGases tags: "C-He,C1n-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.10 neopentane ... helium shortname: 4.06.10_neopentane--helium geometry: NCIA_D1200:4.06.10_100 reference_value: -0.111 group: NobleGases tags: "C-He,C1n-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.11 butadyine ... helium shortname: 4.06.11_butadyine--helium geometry: NCIA_D1200:4.06.11_100 reference_value: -0.124 group: NobleGases tags: "C-He,C3-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06.12 ethyne ... helium shortname: 4.06.12_ethyne--helium geometry: NCIA_D1200:4.06.12_100 reference_value: -0.061 group: NobleGases tags: "C-He,C3-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.01 butane ... neon shortname: 4.07.01_butane--neon geometry: NCIA_D1200:4.07.01_100 reference_value: -0.351 group: NobleGases tags: "C-Ne,C1-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.02 pentane ... neon shortname: 4.07.02_pentane--neon geometry: NCIA_D1200:4.07.02_100 reference_value: -0.383 group: NobleGases tags: "C-Ne,C1-Ne,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.03 butadinene ... neon shortname: 4.07.03_butadinene--neon geometry: NCIA_D1200:4.07.03_100 reference_value: -0.275 group: NobleGases tags: "C-Ne,C2-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.04 propene ... neon shortname: 4.07.04_propene--neon geometry: NCIA_D1200:4.07.04_100 reference_value: -0.258 group: NobleGases tags: "C-Ne,C2-Ne,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.05 toluene ... neon shortname: 4.07.05_toluene--neon geometry: NCIA_D1200:4.07.05_100 reference_value: -0.459 group: NobleGases tags: "C-Ne,C0-Ne,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.06 naphthalene ... neon shortname: 4.07.06_naphthalene--neon geometry: NCIA_D1200:4.07.06_100 reference_value: -0.519 group: NobleGases tags: "C-Ne,C0-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.07 cyclohexane ... neon shortname: 4.07.07_cyclohexane--neon geometry: NCIA_D1200:4.07.07_100 reference_value: -0.271 group: NobleGases tags: "C-Ne,C1c-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.08 cyclopentane ... neon shortname: 4.07.08_cyclopentane--neon geometry: NCIA_D1200:4.07.08_100 reference_value: -0.303 group: NobleGases tags: "C-Ne,C1c-Ne,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.09 neohexane ... neon shortname: 4.07.09_neohexane--neon geometry: NCIA_D1200:4.07.09_100 reference_value: -0.370 group: NobleGases tags: "C-Ne,C1n-Ne,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.10 neopentane ... neon shortname: 4.07.10_neopentane--neon geometry: NCIA_D1200:4.07.10_100 reference_value: -0.262 group: NobleGases tags: "C-Ne,C1n-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.11 butadyine ... neon shortname: 4.07.11_butadyine--neon geometry: NCIA_D1200:4.07.11_100 reference_value: -0.258 group: NobleGases tags: "C-Ne,C3-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07.12 propyne ... neon shortname: 4.07.12_propyne--neon geometry: NCIA_D1200:4.07.12_100 reference_value: -0.266 group: NobleGases tags: "C-Ne,C3-Ne,equilibrium,scaling=1.00,cluster020,cluster050,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.01 butadinene ... argon shortname: 4.08.01_butadinene--argon geometry: NCIA_D1200:4.08.01_100 reference_value: -0.761 group: NobleGases tags: "C-Ar,C2-Ar,equilibrium,scaling=1.00,cluster020,cluster050,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.02 propene ... argon shortname: 4.08.02_propene--argon geometry: NCIA_D1200:4.08.02_100 reference_value: -0.748 group: NobleGases tags: "C-Ar,C2-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.03 benzene ... argon shortname: 4.08.03_benzene--argon geometry: NCIA_D1200:4.08.03_100 reference_value: -1.179 group: NobleGases tags: "C-Ar,C0-Ar,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.04 naphthalene ... argon shortname: 4.08.04_naphthalene--argon geometry: NCIA_D1200:4.08.04_100 reference_value: -1.496 group: NobleGases tags: "C-Ar,C0-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.05 butane ... argon shortname: 4.08.05_butane--argon geometry: NCIA_D1200:4.08.05_100 reference_value: -0.951 group: NobleGases tags: "C-Ar,C1-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.06 isopentane ... argon shortname: 4.08.06_isopentane--argon geometry: NCIA_D1200:4.08.06_100 reference_value: -0.742 group: NobleGases tags: "C-Ar,C1-Ar,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.07 cyclopentane ... argon shortname: 4.08.07_cyclopentane--argon geometry: NCIA_D1200:4.08.07_100 reference_value: -0.724 group: NobleGases tags: "C-Ar,C1c-Ar,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.08 cyclohexane ... argon shortname: 4.08.08_cyclohexane--argon geometry: NCIA_D1200:4.08.08_100 reference_value: -0.786 group: NobleGases tags: "C-Ar,C1c-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.09 neopentane ... argon shortname: 4.08.09_neopentane--argon geometry: NCIA_D1200:4.08.09_100 reference_value: -0.738 group: NobleGases tags: "C-Ar,C1n-Ar,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.10 neohexane ... argon shortname: 4.08.10_neohexane--argon geometry: NCIA_D1200:4.08.10_100 reference_value: -0.771 group: NobleGases tags: "C-Ar,C1n-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.11 ethyne ... argon shortname: 4.08.11_ethyne--argon geometry: NCIA_D1200:4.08.11_100 reference_value: -0.359 group: NobleGases tags: "C-Ar,C3-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08.12 propyne ... argon shortname: 4.08.12_propyne--argon geometry: NCIA_D1200:4.08.12_100 reference_value: -0.332 group: NobleGases tags: "C-Ar,C3-Ar,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.01 23dimethylbutane ... krypton shortname: 4.09.01_23dimethylbutane--krypton geometry: NCIA_D1200:4.09.01_100 reference_value: -0.984 group: NobleGases tags: "C-Kr,C1-Kr,equilibrium,scaling=1.00,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.02 propane ... krypton shortname: 4.09.02_propane--krypton geometry: NCIA_D1200:4.09.02_100 reference_value: -0.990 group: NobleGases tags: "C-Kr,C1-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.03 cyclobutadiene ... krypton shortname: 4.09.03_cyclobutadiene--krypton geometry: NCIA_D1200:4.09.03_100 reference_value: -1.034 group: NobleGases tags: "C-Kr,C2-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.04 nonbornadiene ... krypton shortname: 4.09.04_nonbornadiene--krypton geometry: NCIA_D1200:4.09.04_100 reference_value: -1.127 group: NobleGases tags: "C-Kr,C2-Kr,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.05 toluene ... krypton shortname: 4.09.05_toluene--krypton geometry: NCIA_D1200:4.09.05_100 reference_value: -1.679 group: NobleGases tags: "C-Kr,C0-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.06 naphthalene ... krypton shortname: 4.09.06_naphthalene--krypton geometry: NCIA_D1200:4.09.06_100 reference_value: -1.918 group: NobleGases tags: "C-Kr,C0-Kr,equilibrium,scaling=1.00,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.07 cyclohexane ... krypton shortname: 4.09.07_cyclohexane--krypton geometry: NCIA_D1200:4.09.07_100 reference_value: -0.984 group: NobleGases tags: "C-Kr,C1c-Kr,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.08 cyclopentane ... krypton shortname: 4.09.08_cyclopentane--krypton geometry: NCIA_D1200:4.09.08_100 reference_value: -1.359 group: NobleGases tags: "C-Kr,C1c-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.09 neopentane ... krypton shortname: 4.09.09_neopentane--krypton geometry: NCIA_D1200:4.09.09_100 reference_value: -0.914 group: NobleGases tags: "C-Kr,C1n-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.10 neohexane ... krypton shortname: 4.09.10_neohexane--krypton geometry: NCIA_D1200:4.09.10_100 reference_value: -0.964 group: NobleGases tags: "C-Kr,C1n-Kr,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.11 propyne ... krypton shortname: 4.09.11_propyne--krypton geometry: NCIA_D1200:4.09.11_100 reference_value: -0.862 group: NobleGases tags: "C-Kr,C3-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09.12 butadyine ... krypton shortname: 4.09.12_butadyine--krypton geometry: NCIA_D1200:4.09.12_100 reference_value: -0.849 group: NobleGases tags: "C-Kr,C3-Kr,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.01 isopentane ... xenon shortname: 4.10.01_isopentane--xenon geometry: NCIA_D1200:4.10.01_100 reference_value: -1.111 group: NobleGases tags: "C-Xe,C1-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.02 propane ... xenon shortname: 4.10.02_propane--xenon geometry: NCIA_D1200:4.10.02_100 reference_value: -1.185 group: NobleGases tags: "C-Xe,C1-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.03 benzene ... xenon shortname: 4.10.03_benzene--xenon geometry: NCIA_D1200:4.10.03_100 reference_value: -1.874 group: NobleGases tags: "C-Xe,C0-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.04 naphthalene ... xenon shortname: 4.10.04_naphthalene--xenon geometry: NCIA_D1200:4.10.04_100 reference_value: -2.509 group: NobleGases tags: "C-Xe,C0-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.05 cyclohexane ... xenon shortname: 4.10.05_cyclohexane--xenon geometry: NCIA_D1200:4.10.05_100 reference_value: -1.195 group: NobleGases tags: "C-Xe,C1c-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.06 cyclopentane ... xenon shortname: 4.10.06_cyclopentane--xenon geometry: NCIA_D1200:4.10.06_100 reference_value: -1.634 group: NobleGases tags: "C-Xe,C1c-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.07 neopentane ... xenon shortname: 4.10.07_neopentane--xenon geometry: NCIA_D1200:4.10.07_100 reference_value: -1.097 group: NobleGases tags: "C-Xe,C1n-Xe,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.08 cyclopentadiene ... xenon shortname: 4.10.08_cyclopentadiene--xenon geometry: NCIA_D1200:4.10.08_100 reference_value: -1.717 group: NobleGases tags: "C-Xe,C2-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.09 ethene ... xenon shortname: 4.10.09_ethene--xenon geometry: NCIA_D1200:4.10.09_100 reference_value: -0.821 group: NobleGases tags: "C-Xe,C2-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.10 butadyine ... xenon shortname: 4.10.10_butadyine--xenon geometry: NCIA_D1200:4.10.10_100 reference_value: -1.050 group: NobleGases tags: "C-Xe,C3-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10.11 ethyne ... xenon shortname: 4.10.11_ethyne--xenon geometry: NCIA_D1200:4.10.11_100 reference_value: -0.545 group: NobleGases tags: "C-Xe,C3-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.01 135triazine ... helium shortname: 4.11.01_135triazine--helium geometry: NCIA_D1200:4.11.01_100 reference_value: -0.285 group: NobleGases tags: "N-He,N0-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.02 hydrazine ... helium shortname: 4.11.02_hydrazine--helium geometry: NCIA_D1200:4.11.02_100 reference_value: -0.142 group: NobleGases tags: "N-He,N1-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.03 methylamine ... helium shortname: 4.11.03_methylamine--helium geometry: NCIA_D1200:4.11.03_100 reference_value: -0.121 group: NobleGases tags: "N-He,N1-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.04 ammonia ... helium shortname: 4.11.04_ammonia--helium geometry: NCIA_D1200:4.11.04_100 reference_value: -0.010 group: NobleGases tags: "N-He,N1-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.05 hydrogenazide ... helium shortname: 4.11.05_hydrogenazide--helium geometry: NCIA_D1200:4.11.05_100 reference_value: -0.192 group: NobleGases tags: "N-He,N2-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.06 diazene ... helium shortname: 4.11.06_diazene--helium geometry: NCIA_D1200:4.11.06_100 reference_value: -0.064 group: NobleGases tags: "N-He,N2-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.07 124triazole ... helium shortname: 4.11.07_124triazole--helium geometry: NCIA_D1200:4.11.07_100 reference_value: -0.299 group: NobleGases tags: "N-He,N2-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11.08 diazomethane ... helium shortname: 4.11.08_diazomethane--helium geometry: NCIA_D1200:4.11.08_100 reference_value: -0.190 group: NobleGases tags: "N-He,N3-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.01 135triazine ... neon shortname: 4.12.01_135triazine--neon geometry: NCIA_D1200:4.12.01_100 reference_value: -0.467 group: NobleGases tags: "N-Ne,N0-Ne,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.02 hydrazine ... neon shortname: 4.12.02_hydrazine--neon geometry: NCIA_D1200:4.12.02_100 reference_value: -0.246 group: NobleGases tags: "N-Ne,N1-Ne,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.03 methylamine ... neon shortname: 4.12.03_methylamine--neon geometry: NCIA_D1200:4.12.03_100 reference_value: -0.222 group: NobleGases tags: "N-Ne,N1-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.04 ammonia ... neon shortname: 4.12.04_ammonia--neon geometry: NCIA_D1200:4.12.04_100 reference_value: -0.171 group: NobleGases tags: "N-Ne,N1-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.05 124triazole ... neon shortname: 4.12.05_124triazole--neon geometry: NCIA_D1200:4.12.05_100 reference_value: -0.444 group: NobleGases tags: "N-Ne,N2-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.06 diazene ... neon shortname: 4.12.06_diazene--neon geometry: NCIA_D1200:4.12.06_100 reference_value: -0.122 group: NobleGases tags: "N-Ne,N2-Ne,equilibrium,scaling=1.00,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.07 hydrogenazide ... neon shortname: 4.12.07_hydrogenazide--neon geometry: NCIA_D1200:4.12.07_100 reference_value: -0.337 group: NobleGases tags: "N-Ne,N2-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.08 nitrogen ... neon shortname: 4.12.08_nitrogen--neon geometry: NCIA_D1200:4.12.08_100 reference_value: -0.137 group: NobleGases tags: "N-Ne,N3-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12.09 diazomethane ... neon shortname: 4.12.09_diazomethane--neon geometry: NCIA_D1200:4.12.09_100 reference_value: -0.326 group: NobleGases tags: "N-Ne,N3-Ne,equilibrium,scaling=1.00,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.01 135triazine ... argon shortname: 4.13.01_135triazine--argon geometry: NCIA_D1200:4.13.01_100 reference_value: -1.150 group: NobleGases tags: "N-Ar,N0-Ar,equilibrium,scaling=1.00,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.02 hydrazine ... argon shortname: 4.13.02_hydrazine--argon geometry: NCIA_D1200:4.13.02_100 reference_value: -0.645 group: NobleGases tags: "N-Ar,N1-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.03 ammonia ... argon shortname: 4.13.03_ammonia--argon geometry: NCIA_D1200:4.13.03_100 reference_value: -0.416 group: NobleGases tags: "N-Ar,N1-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.04 methylamine ... argon shortname: 4.13.04_methylamine--argon geometry: NCIA_D1200:4.13.04_100 reference_value: -0.478 group: NobleGases tags: "N-Ar,N1-Ar,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.05 methylazide ... argon shortname: 4.13.05_methylazide--argon geometry: NCIA_D1200:4.13.05_100 reference_value: -0.981 group: NobleGases tags: "N-Ar,N2-Ar,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.06 hydrogenazide ... argon shortname: 4.13.06_hydrogenazide--argon geometry: NCIA_D1200:4.13.06_100 reference_value: -0.818 group: NobleGases tags: "N-Ar,N2-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.07 diazene ... argon shortname: 4.13.07_diazene--argon geometry: NCIA_D1200:4.13.07_100 reference_value: -0.630 group: NobleGases tags: "N-Ar,N2-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.08 diazomethane ... argon shortname: 4.13.08_diazomethane--argon geometry: NCIA_D1200:4.13.08_100 reference_value: -0.738 group: NobleGases tags: "N-Ar,N3-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13.09 nitrogen ... argon shortname: 4.13.09_nitrogen--argon geometry: NCIA_D1200:4.13.09_100 reference_value: -0.287 group: NobleGases tags: "N-Ar,N3-Ar,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.01 135triazine ... krypton shortname: 4.14.01_135triazine--krypton geometry: NCIA_D1200:4.14.01_100 reference_value: -1.390 group: NobleGases tags: "N-Kr,N0-Kr,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.02 ammonia ... krypton shortname: 4.14.02_ammonia--krypton geometry: NCIA_D1200:4.14.02_100 reference_value: -0.493 group: NobleGases tags: "N-Kr,N1-Kr,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.03 hydrazine ... krypton shortname: 4.14.03_hydrazine--krypton geometry: NCIA_D1200:4.14.03_100 reference_value: -0.784 group: NobleGases tags: "N-Kr,N1-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.04 methylamine ... krypton shortname: 4.14.04_methylamine--krypton geometry: NCIA_D1200:4.14.04_100 reference_value: -0.729 group: NobleGases tags: "N-Kr,N1-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.05 hydrogenazide ... krypton shortname: 4.14.05_hydrogenazide--krypton geometry: NCIA_D1200:4.14.05_100 reference_value: -0.987 group: NobleGases tags: "N-Kr,N2-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.06 methylazide ... krypton shortname: 4.14.06_methylazide--krypton geometry: NCIA_D1200:4.14.06_100 reference_value: -1.177 group: NobleGases tags: "N-Kr,N2-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.07 diazene ... krypton shortname: 4.14.07_diazene--krypton geometry: NCIA_D1200:4.14.07_100 reference_value: -0.779 group: NobleGases tags: "N-Kr,N2-Kr,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.08 nitrogen ... krypton shortname: 4.14.08_nitrogen--krypton geometry: NCIA_D1200:4.14.08_100 reference_value: -0.331 group: NobleGases tags: "N-Kr,N3-Kr,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14.09 diazomethane ... krypton shortname: 4.14.09_diazomethane--krypton geometry: NCIA_D1200:4.14.09_100 reference_value: -0.877 group: NobleGases tags: "N-Kr,N3-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.01 135triazine ... xenon shortname: 4.15.01_135triazine--xenon geometry: NCIA_D1200:4.15.01_100 reference_value: -1.671 group: NobleGases tags: "N-Xe,N0-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.02 ammonia ... xenon shortname: 4.15.02_ammonia--xenon geometry: NCIA_D1200:4.15.02_100 reference_value: -0.583 group: NobleGases tags: "N-Xe,N1-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.03 methylamine ... xenon shortname: 4.15.03_methylamine--xenon geometry: NCIA_D1200:4.15.03_100 reference_value: -0.892 group: NobleGases tags: "N-Xe,N1-Xe,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.04 diazene ... xenon shortname: 4.15.04_diazene--xenon geometry: NCIA_D1200:4.15.04_100 reference_value: -0.953 group: NobleGases tags: "N-Xe,N2-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.05 hydrogenazide ... xenon shortname: 4.15.05_hydrogenazide--xenon geometry: NCIA_D1200:4.15.05_100 reference_value: -1.194 group: NobleGases tags: "N-Xe,N2-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.06 methylazide ... xenon shortname: 4.15.06_methylazide--xenon geometry: NCIA_D1200:4.15.06_100 reference_value: -1.414 group: NobleGases tags: "N-Xe,N2-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.07 nitrogen ... xenon shortname: 4.15.07_nitrogen--xenon geometry: NCIA_D1200:4.15.07_100 reference_value: -0.363 group: NobleGases tags: "N-Xe,N3-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15.08 diazomethane ... xenon shortname: 4.15.08_diazomethane--xenon geometry: NCIA_D1200:4.15.08_100 reference_value: -1.124 group: NobleGases tags: "N-Xe,N3-Xe,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.01 dimethylperoxide ... helium shortname: 4.16.01_dimethylperoxide--helium geometry: NCIA_D1200:4.16.01_100 reference_value: -0.131 group: NobleGases tags: "O-He,O1-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.02 diacetonediperoxide ... helium shortname: 4.16.02_diacetonediperoxide--helium geometry: NCIA_D1200:4.16.02_100 reference_value: -0.220 group: NobleGases tags: "O-He,O1-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.03 trioxane ... helium shortname: 4.16.03_trioxane--helium geometry: NCIA_D1200:4.16.03_100 reference_value: -0.146 group: NobleGases tags: "O-He,O1-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.04 acetone ... helium shortname: 4.16.04_acetone--helium geometry: NCIA_D1200:4.16.04_100 reference_value: -0.205 group: NobleGases tags: "O-He,O2-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16.05 carbon_dioxide ... helium shortname: 4.16.05_carbon_dioxide--helium geometry: NCIA_D1200:4.16.05_100 reference_value: -0.139 group: NobleGases tags: "O-He,O2-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.01 diacetonediperoxide ... neon shortname: 4.17.01_diacetonediperoxide--neon geometry: NCIA_D1200:4.17.01_100 reference_value: -0.371 group: NobleGases tags: "O-Ne,O1-Ne,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.02 hydogenperoxide ... neon shortname: 4.17.02_hydogenperoxide--neon geometry: NCIA_D1200:4.17.02_100 reference_value: -0.248 group: NobleGases tags: "O-Ne,O1-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.03 trioxane ... neon shortname: 4.17.03_trioxane--neon geometry: NCIA_D1200:4.17.03_100 reference_value: -0.339 group: NobleGases tags: "O-Ne,O1-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.04 acetone ... neon shortname: 4.17.04_acetone--neon geometry: NCIA_D1200:4.17.04_100 reference_value: -0.382 group: NobleGases tags: "O-Ne,O2-Ne,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.05 carbon_dioxide ... neon shortname: 4.17.05_carbon_dioxide--neon geometry: NCIA_D1200:4.17.05_100 reference_value: -0.259 group: NobleGases tags: "O-Ne,O2-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17.06 formaldehyde ... neon shortname: 4.17.06_formaldehyde--neon geometry: NCIA_D1200:4.17.06_100 reference_value: -0.239 group: NobleGases tags: "O-Ne,O2-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.01 dimethylperoxide ... argon shortname: 4.18.01_dimethylperoxide--argon geometry: NCIA_D1200:4.18.01_100 reference_value: -1.035 group: NobleGases tags: "O-Ar,O1-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.02 diacetonediperoxide ... argon shortname: 4.18.02_diacetonediperoxide--argon geometry: NCIA_D1200:4.18.02_100 reference_value: -0.938 group: NobleGases tags: "O-Ar,O1-Ar,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.03 trioxane ... argon shortname: 4.18.03_trioxane--argon geometry: NCIA_D1200:4.18.03_100 reference_value: -0.892 group: NobleGases tags: "O-Ar,O1-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.04 formaldehyde ... argon shortname: 4.18.04_formaldehyde--argon geometry: NCIA_D1200:4.18.04_100 reference_value: -0.488 group: NobleGases tags: "O-Ar,O2-Ar,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.05 acetone ... argon shortname: 4.18.05_acetone--argon geometry: NCIA_D1200:4.18.05_100 reference_value: -0.952 group: NobleGases tags: "O-Ar,O2-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18.06 carbon_dioxide ... argon shortname: 4.18.06_carbon_dioxide--argon geometry: NCIA_D1200:4.18.06_100 reference_value: -0.570 group: NobleGases tags: "O-Ar,O2-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.01 dimethylperoxide ... krypton shortname: 4.19.01_dimethylperoxide--krypton geometry: NCIA_D1200:4.19.01_100 reference_value: -1.254 group: NobleGases tags: "O-Kr,O1-Kr,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.02 hydogenperoxide ... krypton shortname: 4.19.02_hydogenperoxide--krypton geometry: NCIA_D1200:4.19.02_100 reference_value: -0.788 group: NobleGases tags: "O-Kr,O1-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.03 dimethylether ... krypton shortname: 4.19.03_dimethylether--krypton geometry: NCIA_D1200:4.19.03_100 reference_value: -1.056 group: NobleGases tags: "O-Kr,O1-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.04 formaldehyde ... krypton shortname: 4.19.04_formaldehyde--krypton geometry: NCIA_D1200:4.19.04_100 reference_value: -0.588 group: NobleGases tags: "O-Kr,O2-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.05 acetone ... krypton shortname: 4.19.05_acetone--krypton geometry: NCIA_D1200:4.19.05_100 reference_value: -1.151 group: NobleGases tags: "O-Kr,O2-Kr,equilibrium,scaling=1.00,cluster020,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19.06 carbon_dioxide ... krypton shortname: 4.19.06_carbon_dioxide--krypton geometry: NCIA_D1200:4.19.06_100 reference_value: -0.672 group: NobleGases tags: "O-Kr,O2-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.01 trioxane ... xenon shortname: 4.20.01_trioxane--xenon geometry: NCIA_D1200:4.20.01_100 reference_value: -1.383 group: NobleGases tags: "O-Xe,O1-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.02 dimethylether ... xenon shortname: 4.20.02_dimethylether--xenon geometry: NCIA_D1200:4.20.02_100 reference_value: -0.661 group: NobleGases tags: "O-Xe,O1-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.03 hydogenperoxide ... xenon shortname: 4.20.03_hydogenperoxide--xenon geometry: NCIA_D1200:4.20.03_100 reference_value: -0.953 group: NobleGases tags: "O-Xe,O1-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.04 acetone ... xenon shortname: 4.20.04_acetone--xenon geometry: NCIA_D1200:4.20.04_100 reference_value: -1.375 group: NobleGases tags: "O-Xe,O2-Xe,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.05 formaldehyde ... xenon shortname: 4.20.05_formaldehyde--xenon geometry: NCIA_D1200:4.20.05_100 reference_value: -0.691 group: NobleGases tags: "O-Xe,O2-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20.06 carbon_dioxide ... xenon shortname: 4.20.06_carbon_dioxide--xenon geometry: NCIA_D1200:4.20.06_100 reference_value: -0.779 group: NobleGases tags: "O-Xe,O2-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.01 borazine ... helium shortname: 4.21.01_borazine--helium geometry: NCIA_D1200:4.21.01_100 reference_value: -0.066 group: NobleGases tags: "B-He,B0-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.02 arachnopentaborane ... helium shortname: 4.21.02_arachnopentaborane--helium geometry: NCIA_D1200:4.21.02_100 reference_value: -0.206 group: NobleGases tags: "B-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.03 diborane ... helium shortname: 4.21.03_diborane--helium geometry: NCIA_D1200:4.21.03_100 reference_value: -0.088 group: NobleGases tags: "B-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21.04 nidopentaborane ... helium shortname: 4.21.04_nidopentaborane--helium geometry: NCIA_D1200:4.21.04_100 reference_value: -0.142 group: NobleGases tags: "B-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.22.01 borazine ... neon shortname: 4.22.01_borazine--neon geometry: NCIA_D1200:4.22.01_100 reference_value: -0.380 group: NobleGases tags: "B-Ne,B0-Ne,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.22.02 diborane ... neon shortname: 4.22.02_diborane--neon geometry: NCIA_D1200:4.22.02_100 reference_value: -0.220 group: NobleGases tags: "B-Ne,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.22.03 nidopentaborane ... neon shortname: 4.22.03_nidopentaborane--neon geometry: NCIA_D1200:4.22.03_100 reference_value: -0.317 group: NobleGases tags: "B-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.22.04 arachnopentaborane ... neon shortname: 4.22.04_arachnopentaborane--neon geometry: NCIA_D1200:4.22.04_100 reference_value: -0.428 group: NobleGases tags: "B-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.01 borazine ... argon shortname: 4.23.01_borazine--argon geometry: NCIA_D1200:4.23.01_100 reference_value: -1.004 group: NobleGases tags: "B-Ar,B0-Ar,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.02 diborane ... argon shortname: 4.23.02_diborane--argon geometry: NCIA_D1200:4.23.02_100 reference_value: -0.543 group: NobleGases tags: "B-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.03 arachnopentaborane ... argon shortname: 4.23.03_arachnopentaborane--argon geometry: NCIA_D1200:4.23.03_100 reference_value: -1.099 group: NobleGases tags: "B-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23.04 nidopentaborane ... argon shortname: 4.23.04_nidopentaborane--argon geometry: NCIA_D1200:4.23.04_100 reference_value: -0.817 group: NobleGases tags: "B-Ar,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24.01 borazine ... krypton shortname: 4.24.01_borazine--krypton geometry: NCIA_D1200:4.24.01_100 reference_value: -1.253 group: NobleGases tags: "B-Kr,B0-Kr,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24.02 diborane ... krypton shortname: 4.24.02_diborane--krypton geometry: NCIA_D1200:4.24.02_100 reference_value: -0.649 group: NobleGases tags: "B-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24.03 arachnopentaborane ... krypton shortname: 4.24.03_arachnopentaborane--krypton geometry: NCIA_D1200:4.24.03_100 reference_value: -1.350 group: NobleGases tags: "B-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24.04 nidopentaborane ... krypton shortname: 4.24.04_nidopentaborane--krypton geometry: NCIA_D1200:4.24.04_100 reference_value: -1.012 group: NobleGases tags: "B-Kr,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.25.01 borazine ... xenon shortname: 4.25.01_borazine--xenon geometry: NCIA_D1200:4.25.01_100 reference_value: -1.550 group: NobleGases tags: "B-Xe,B0-Xe,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.25.02 nidopentaborane ... xenon shortname: 4.25.02_nidopentaborane--xenon geometry: NCIA_D1200:4.25.02_100 reference_value: -1.232 group: NobleGases tags: "B-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.25.03 arachnopentaborane ... xenon shortname: 4.25.03_arachnopentaborane--xenon geometry: NCIA_D1200:4.25.03_100 reference_value: -1.627 group: NobleGases tags: "B-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26.01 phosphorine ... helium shortname: 4.26.01_phosphorine--helium geometry: NCIA_D1200:4.26.01_100 reference_value: -0.133 group: NobleGases tags: "P-He,P0-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26.02 phosphorus4 ... helium shortname: 4.26.02_phosphorus4--helium geometry: NCIA_D1200:4.26.02_100 reference_value: -0.148 group: NobleGases tags: "P-He,P1-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26.03 diphosphine ... helium shortname: 4.26.03_diphosphine--helium geometry: NCIA_D1200:4.26.03_100 reference_value: -0.146 group: NobleGases tags: "P-He,P1-He,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26.04 diphosphene ... helium shortname: 4.26.04_diphosphene--helium geometry: NCIA_D1200:4.26.04_100 reference_value: -0.068 group: NobleGases tags: "P-He,P2-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.01 phosphorine ... neon shortname: 4.27.01_phosphorine--neon geometry: NCIA_D1200:4.27.01_100 reference_value: -0.421 group: NobleGases tags: "P-Ne,P0-Ne,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.02 phosphine ... neon shortname: 4.27.02_phosphine--neon geometry: NCIA_D1200:4.27.02_100 reference_value: -0.196 group: NobleGases tags: "P-Ne,P1-Ne,equilibrium,scaling=1.00,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.03 diphosphine ... neon shortname: 4.27.03_diphosphine--neon geometry: NCIA_D1200:4.27.03_100 reference_value: -0.302 group: NobleGases tags: "P-Ne,P1-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.04 phosphorus4 ... neon shortname: 4.27.04_phosphorus4--neon geometry: NCIA_D1200:4.27.04_100 reference_value: -0.314 group: NobleGases tags: "P-Ne,P1-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27.05 diphosphene ... neon shortname: 4.27.05_diphosphene--neon geometry: NCIA_D1200:4.27.05_100 reference_value: -0.169 group: NobleGases tags: "P-Ne,P2-Ne,equilibrium,scaling=1.00,cluster050,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.01 phosphorine ... argon shortname: 4.28.01_phosphorine--argon geometry: NCIA_D1200:4.28.01_100 reference_value: -1.208 group: NobleGases tags: "P-Ar,P0-Ar,equilibrium,scaling=1.00,cluster050,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.02 phosphorus4 ... argon shortname: 4.28.02_phosphorus4--argon geometry: NCIA_D1200:4.28.02_100 reference_value: -1.011 group: NobleGases tags: "P-Ar,P1-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.03 phosphine ... argon shortname: 4.28.03_phosphine--argon geometry: NCIA_D1200:4.28.03_100 reference_value: -0.535 group: NobleGases tags: "P-Ar,P1-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.04 diphosphine ... argon shortname: 4.28.04_diphosphine--argon geometry: NCIA_D1200:4.28.04_100 reference_value: -0.870 group: NobleGases tags: "P-Ar,P1-Ar,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28.05 diphosphene ... argon shortname: 4.28.05_diphosphene--argon geometry: NCIA_D1200:4.28.05_100 reference_value: -0.693 group: NobleGases tags: "P-Ar,P2-Ar,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.01 phosphorine ... krypton shortname: 4.29.01_phosphorine--krypton geometry: NCIA_D1200:4.29.01_100 reference_value: -1.525 group: NobleGases tags: "P-Kr,P0-Kr,equilibrium,scaling=1.00,cluster020,cluster050,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.02 phosphine ... krypton shortname: 4.29.02_phosphine--krypton geometry: NCIA_D1200:4.29.02_100 reference_value: -0.666 group: NobleGases tags: "P-Kr,P1-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.03 diphosphine ... krypton shortname: 4.29.03_diphosphine--krypton geometry: NCIA_D1200:4.29.03_100 reference_value: -1.098 group: NobleGases tags: "P-Kr,P1-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.04 phosphorus4 ... krypton shortname: 4.29.04_phosphorus4--krypton geometry: NCIA_D1200:4.29.04_100 reference_value: -1.330 group: NobleGases tags: "P-Kr,P1-Kr,equilibrium,scaling=1.00,cluster050,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29.05 diphosphene ... krypton shortname: 4.29.05_diphosphene--krypton geometry: NCIA_D1200:4.29.05_100 reference_value: -0.684 group: NobleGases tags: "P-Kr,P2-Kr,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.01 phosphorine ... xenon shortname: 4.30.01_phosphorine--xenon geometry: NCIA_D1200:4.30.01_100 reference_value: -1.938 group: NobleGases tags: "P-Xe,P0-Xe,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.02 phosphine ... xenon shortname: 4.30.02_phosphine--xenon geometry: NCIA_D1200:4.30.02_100 reference_value: -0.821 group: NobleGases tags: "P-Xe,P1-Xe,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.03 phosphorus4 ... xenon shortname: 4.30.03_phosphorus4--xenon geometry: NCIA_D1200:4.30.03_100 reference_value: -1.771 group: NobleGases tags: "P-Xe,P1-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.04 diphosphine ... xenon shortname: 4.30.04_diphosphine--xenon geometry: NCIA_D1200:4.30.04_100 reference_value: -1.386 group: NobleGases tags: "P-Xe,P1-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30.05 diphosphene ... xenon shortname: 4.30.05_diphosphene--xenon geometry: NCIA_D1200:4.30.05_100 reference_value: -0.874 group: NobleGases tags: "P-Xe,P2-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.01 thiophene ... helium shortname: 4.31.01_thiophene--helium geometry: NCIA_D1200:4.31.01_100 reference_value: -0.271 group: NobleGases tags: "S-He,S0-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.02 dimethyldisulfide ... helium shortname: 4.31.02_dimethyldisulfide--helium geometry: NCIA_D1200:4.31.02_100 reference_value: -0.144 group: NobleGases tags: "S-He,S1-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.03 dimethylsulfide ... helium shortname: 4.31.03_dimethylsulfide--helium geometry: NCIA_D1200:4.31.03_100 reference_value: -0.128 group: NobleGases tags: "S-He,S1-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.04 sulfur ... helium shortname: 4.31.04_sulfur--helium geometry: NCIA_D1200:4.31.04_100 reference_value: -0.076 group: NobleGases tags: "S-He,S1-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.05 carbondisulfide ... helium shortname: 4.31.05_carbondisulfide--helium geometry: NCIA_D1200:4.31.05_100 reference_value: -0.156 group: NobleGases tags: "S-He,S2-He,equilibrium,scaling=1.00,cluster020,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.06 trithiane ... helium shortname: 4.31.06_trithiane--helium geometry: NCIA_D1200:4.31.06_100 reference_value: -0.037 group: NobleGases tags: "S-He,S2-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31.07 thioacetone ... helium shortname: 4.31.07_thioacetone--helium geometry: NCIA_D1200:4.31.07_100 reference_value: -0.219 group: NobleGases tags: "S-He,S2-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.01 thiophene ... neon shortname: 4.32.01_thiophene--neon geometry: NCIA_D1200:4.32.01_100 reference_value: -0.402 group: NobleGases tags: "S-Ne,S0-Ne,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.02 dithiethane ... neon shortname: 4.32.02_dithiethane--neon geometry: NCIA_D1200:4.32.02_100 reference_value: -0.431 group: NobleGases tags: "S-Ne,S1-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.03 dimethyldisulfide ... neon shortname: 4.32.03_dimethyldisulfide--neon geometry: NCIA_D1200:4.32.03_100 reference_value: -0.326 group: NobleGases tags: "S-Ne,S1-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.04 dimethylsulfide ... neon shortname: 4.32.04_dimethylsulfide--neon geometry: NCIA_D1200:4.32.04_100 reference_value: -0.145 group: NobleGases tags: "S-Ne,S1-Ne,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.05 carbondisulfide ... neon shortname: 4.32.05_carbondisulfide--neon geometry: NCIA_D1200:4.32.05_100 reference_value: -0.295 group: NobleGases tags: "S-Ne,S2-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.06 thioacetone ... neon shortname: 4.32.06_thioacetone--neon geometry: NCIA_D1200:4.32.06_100 reference_value: -0.388 group: NobleGases tags: "S-Ne,S2-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32.07 trithiane ... neon shortname: 4.32.07_trithiane--neon geometry: NCIA_D1200:4.32.07_100 reference_value: -0.363 group: NobleGases tags: "S-Ne,S2-Ne,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.01 thiophene ... argon shortname: 4.33.01_thiophene--argon geometry: NCIA_D1200:4.33.01_100 reference_value: -1.167 group: NobleGases tags: "S-Ar,S0-Ar,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.02 dimethyldisulfide ... argon shortname: 4.33.02_dimethyldisulfide--argon geometry: NCIA_D1200:4.33.02_100 reference_value: -0.740 group: NobleGases tags: "S-Ar,S1-Ar,equilibrium,scaling=1.00,cluster050,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.03 dithiethane ... argon shortname: 4.33.03_dithiethane--argon geometry: NCIA_D1200:4.33.03_100 reference_value: -1.257 group: NobleGases tags: "S-Ar,S1-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.04 dimethylsulfide ... argon shortname: 4.33.04_dimethylsulfide--argon geometry: NCIA_D1200:4.33.04_100 reference_value: -0.731 group: NobleGases tags: "S-Ar,S1-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.05 carbondisulfide ... argon shortname: 4.33.05_carbondisulfide--argon geometry: NCIA_D1200:4.33.05_100 reference_value: -0.819 group: NobleGases tags: "S-Ar,S2-Ar,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.06 thioacetone ... argon shortname: 4.33.06_thioacetone--argon geometry: NCIA_D1200:4.33.06_100 reference_value: -1.036 group: NobleGases tags: "S-Ar,S2-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33.07 trithiane ... argon shortname: 4.33.07_trithiane--argon geometry: NCIA_D1200:4.33.07_100 reference_value: -1.052 group: NobleGases tags: "S-Ar,S2-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.01 thiophene ... krypton shortname: 4.34.01_thiophene--krypton geometry: NCIA_D1200:4.34.01_100 reference_value: -1.470 group: NobleGases tags: "S-Kr,S0-Kr,equilibrium,scaling=1.00,cluster020,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.02 dimethyldisulfide ... krypton shortname: 4.34.02_dimethyldisulfide--krypton geometry: NCIA_D1200:4.34.02_100 reference_value: -1.247 group: NobleGases tags: "S-Kr,S1-Kr,equilibrium,scaling=1.00,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.03 sulfur ... krypton shortname: 4.34.03_sulfur--krypton geometry: NCIA_D1200:4.34.03_100 reference_value: -1.263 group: NobleGases tags: "S-Kr,S1-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.04 dithiethane ... krypton shortname: 4.34.04_dithiethane--krypton geometry: NCIA_D1200:4.34.04_100 reference_value: -1.589 group: NobleGases tags: "S-Kr,S1-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.05 carbondisulfide ... krypton shortname: 4.34.05_carbondisulfide--krypton geometry: NCIA_D1200:4.34.05_100 reference_value: -1.028 group: NobleGases tags: "S-Kr,S2-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.06 trithiane ... krypton shortname: 4.34.06_trithiane--krypton geometry: NCIA_D1200:4.34.06_100 reference_value: -1.180 group: NobleGases tags: "S-Kr,S2-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34.07 thioacetone ... krypton shortname: 4.34.07_thioacetone--krypton geometry: NCIA_D1200:4.34.07_100 reference_value: -1.281 group: NobleGases tags: "S-Kr,S2-Kr,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.01 thiophene ... xenon shortname: 4.35.01_thiophene--xenon geometry: NCIA_D1200:4.35.01_100 reference_value: -1.879 group: NobleGases tags: "S-Xe,S0-Xe,equilibrium,scaling=1.00,cluster020,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.02 sulfur ... xenon shortname: 4.35.02_sulfur--xenon geometry: NCIA_D1200:4.35.02_100 reference_value: -1.586 group: NobleGases tags: "S-Xe,S1-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.03 dimethyldisulfide ... xenon shortname: 4.35.03_dimethyldisulfide--xenon geometry: NCIA_D1200:4.35.03_100 reference_value: -1.578 group: NobleGases tags: "S-Xe,S1-Xe,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.04 dimethylsulfide ... xenon shortname: 4.35.04_dimethylsulfide--xenon geometry: NCIA_D1200:4.35.04_100 reference_value: -1.127 group: NobleGases tags: "S-Xe,S1-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.05 trithiane ... xenon shortname: 4.35.05_trithiane--xenon geometry: NCIA_D1200:4.35.05_100 reference_value: -1.505 group: NobleGases tags: "S-Xe,S2-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.06 carbondisulfide ... xenon shortname: 4.35.06_carbondisulfide--xenon geometry: NCIA_D1200:4.35.06_100 reference_value: -1.294 group: NobleGases tags: "S-Xe,S2-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35.07 thioacetone ... xenon shortname: 4.35.07_thioacetone--xenon geometry: NCIA_D1200:4.35.07_100 reference_value: -1.568 group: NobleGases tags: "S-Xe,S2-Xe,equilibrium,scaling=1.00,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36.01 tetrafluoromethane ... helium shortname: 4.36.01_tetrafluoromethane--helium geometry: NCIA_D1200:4.36.01_100 reference_value: -0.080 group: NobleGases tags: "F-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36.02 hexafluorobenzene ... helium shortname: 4.36.02_hexafluorobenzene--helium geometry: NCIA_D1200:4.36.02_100 reference_value: -0.294 group: NobleGases tags: "F-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36.03 difluoromethane ... helium shortname: 4.36.03_difluoromethane--helium geometry: NCIA_D1200:4.36.03_100 reference_value: -0.123 group: NobleGases tags: "F-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37.01 fluoromethane ... neon shortname: 4.37.01_fluoromethane--neon geometry: NCIA_D1200:4.37.01_100 reference_value: -0.249 group: NobleGases tags: "F-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37.02 tetrafluoroethylene ... neon shortname: 4.37.02_tetrafluoroethylene--neon geometry: NCIA_D1200:4.37.02_100 reference_value: -0.353 group: NobleGases tags: "F-Ne,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37.03 trifluoromethane ... neon shortname: 4.37.03_trifluoromethane--neon geometry: NCIA_D1200:4.37.03_100 reference_value: -0.265 group: NobleGases tags: "F-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38.01 tetrafluoromethane ... argon shortname: 4.38.01_tetrafluoromethane--argon geometry: NCIA_D1200:4.38.01_100 reference_value: -0.557 group: NobleGases tags: "F-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38.02 tetrafluoroethylene ... argon shortname: 4.38.02_tetrafluoroethylene--argon geometry: NCIA_D1200:4.38.02_100 reference_value: -0.762 group: NobleGases tags: "F-Ar,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38.03 fluoromethane ... argon shortname: 4.38.03_fluoromethane--argon geometry: NCIA_D1200:4.38.03_100 reference_value: -0.526 group: NobleGases tags: "F-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39.01 fluorine ... krypton shortname: 4.39.01_fluorine--krypton geometry: NCIA_D1200:4.39.01_100 reference_value: -0.350 group: NobleGases tags: "F-Kr,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39.02 hexafluorobenzene ... krypton shortname: 4.39.02_hexafluorobenzene--krypton geometry: NCIA_D1200:4.39.02_100 reference_value: -1.680 group: NobleGases tags: "F-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39.03 tetrafluoromethane ... krypton shortname: 4.39.03_tetrafluoromethane--krypton geometry: NCIA_D1200:4.39.03_100 reference_value: -0.628 group: NobleGases tags: "F-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40.01 hexafluorobenzene ... xenon shortname: 4.40.01_hexafluorobenzene--xenon geometry: NCIA_D1200:4.40.01_100 reference_value: -2.119 group: NobleGases tags: "F-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40.02 fluorine ... xenon shortname: 4.40.02_fluorine--xenon geometry: NCIA_D1200:4.40.02_100 reference_value: -0.386 group: NobleGases tags: "F-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40.03 tetrafluoromethane ... xenon shortname: 4.40.03_tetrafluoromethane--xenon geometry: NCIA_D1200:4.40.03_100 reference_value: -0.699 group: NobleGases tags: "F-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41.01 dichloromethane ... helium shortname: 4.41.01_dichloromethane--helium geometry: NCIA_D1200:4.41.01_100 reference_value: -0.201 group: NobleGases tags: "Cl-He,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41.02 chloromethane ... helium shortname: 4.41.02_chloromethane--helium geometry: NCIA_D1200:4.41.02_100 reference_value: -0.083 group: NobleGases tags: "Cl-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41.03 tetrachloroethylene ... helium shortname: 4.41.03_tetrachloroethylene--helium geometry: NCIA_D1200:4.41.03_100 reference_value: -0.263 group: NobleGases tags: "Cl-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42.01 tetrachloromethane ... neon shortname: 4.42.01_tetrachloromethane--neon geometry: NCIA_D1200:4.42.01_100 reference_value: -0.366 group: NobleGases tags: "Cl-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42.02 tetrachloroethylene ... neon shortname: 4.42.02_tetrachloroethylene--neon geometry: NCIA_D1200:4.42.02_100 reference_value: -0.503 group: NobleGases tags: "Cl-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42.03 dichloromethane ... neon shortname: 4.42.03_dichloromethane--neon geometry: NCIA_D1200:4.42.03_100 reference_value: -0.375 group: NobleGases tags: "Cl-Ne,equilibrium,scaling=1.00,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43.01 tetrachloromethane ... argon shortname: 4.43.01_tetrachloromethane--argon geometry: NCIA_D1200:4.43.01_100 reference_value: -0.954 group: NobleGases tags: "Cl-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43.02 chlorine ... argon shortname: 4.43.02_chlorine--argon geometry: NCIA_D1200:4.43.02_100 reference_value: -0.629 group: NobleGases tags: "Cl-Ar,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43.03 dichloromethane ... argon shortname: 4.43.03_dichloromethane--argon geometry: NCIA_D1200:4.43.03_100 reference_value: -0.946 group: NobleGases tags: "Cl-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44.01 trichloromethane ... krypton shortname: 4.44.01_trichloromethane--krypton geometry: NCIA_D1200:4.44.01_100 reference_value: -1.131 group: NobleGases tags: "Cl-Kr,equilibrium,scaling=1.00,cluster020,cluster050,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44.02 dichloromethane ... krypton shortname: 4.44.02_dichloromethane--krypton geometry: NCIA_D1200:4.44.02_100 reference_value: -1.158 group: NobleGases tags: "Cl-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44.03 tetrachloromethane ... krypton shortname: 4.44.03_tetrachloromethane--krypton geometry: NCIA_D1200:4.44.03_100 reference_value: -1.174 group: NobleGases tags: "Cl-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45.01 dichloromethane ... xenon shortname: 4.45.01_dichloromethane--xenon geometry: NCIA_D1200:4.45.01_100 reference_value: -1.403 group: NobleGases tags: "Cl-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45.02 chloromethane ... xenon shortname: 4.45.02_chloromethane--xenon geometry: NCIA_D1200:4.45.02_100 reference_value: -0.954 group: NobleGases tags: "Cl-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45.03 chlorine ... xenon shortname: 4.45.03_chlorine--xenon geometry: NCIA_D1200:4.45.03_100 reference_value: -0.934 group: NobleGases tags: "Cl-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46.01 bromine ... helium shortname: 4.46.01_bromine--helium geometry: NCIA_D1200:4.46.01_100 reference_value: -0.066 group: NobleGases tags: "Br-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46.02 dibromomethane ... helium shortname: 4.46.02_dibromomethane--helium geometry: NCIA_D1200:4.46.02_100 reference_value: -0.113 group: NobleGases tags: "Br-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46.03 tribromomethane ... helium shortname: 4.46.03_tribromomethane--helium geometry: NCIA_D1200:4.46.03_100 reference_value: -0.095 group: NobleGases tags: "Br-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47.01 bromomethane ... neon shortname: 4.47.01_bromomethane--neon geometry: NCIA_D1200:4.47.01_100 reference_value: -0.213 group: NobleGases tags: "Br-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47.02 tribromomethane ... neon shortname: 4.47.02_tribromomethane--neon geometry: NCIA_D1200:4.47.02_100 reference_value: -0.373 group: NobleGases tags: "Br-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47.03 dibromomethane ... neon shortname: 4.47.03_dibromomethane--neon geometry: NCIA_D1200:4.47.03_100 reference_value: -0.395 group: NobleGases tags: "Br-Ne,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48.01 tetrabromomethane ... argon shortname: 4.48.01_tetrabromomethane--argon geometry: NCIA_D1200:4.48.01_100 reference_value: -1.056 group: NobleGases tags: "Br-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48.02 dibromomethane ... argon shortname: 4.48.02_dibromomethane--argon geometry: NCIA_D1200:4.48.02_100 reference_value: -1.030 group: NobleGases tags: "Br-Ar,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48.03 bromomethane ... argon shortname: 4.48.03_bromomethane--argon geometry: NCIA_D1200:4.48.03_100 reference_value: -0.723 group: NobleGases tags: "Br-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49.01 tetrabromomethane ... krypton shortname: 4.49.01_tetrabromomethane--krypton geometry: NCIA_D1200:4.49.01_100 reference_value: -0.926 group: NobleGases tags: "Br-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49.02 bromomethane ... krypton shortname: 4.49.02_bromomethane--krypton geometry: NCIA_D1200:4.49.02_100 reference_value: -0.705 group: NobleGases tags: "Br-Kr,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49.03 tribromomethane ... krypton shortname: 4.49.03_tribromomethane--krypton geometry: NCIA_D1200:4.49.03_100 reference_value: -1.303 group: NobleGases tags: "Br-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50.01 bromine ... xenon shortname: 4.50.01_bromine--xenon geometry: NCIA_D1200:4.50.01_100 reference_value: -1.082 group: NobleGases tags: "Br-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50.02 tetrabromomethane ... xenon shortname: 4.50.02_tetrabromomethane--xenon geometry: NCIA_D1200:4.50.02_100 reference_value: -1.642 group: NobleGases tags: "Br-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50.03 dibromomethane ... xenon shortname: 4.50.03_dibromomethane--xenon geometry: NCIA_D1200:4.50.03_100 reference_value: -1.571 group: NobleGases tags: "Br-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51.01 triiodomethane ... helium shortname: 4.51.01_triiodomethane--helium geometry: NCIA_D1200:4.51.01_100 reference_value: -0.067 group: NobleGases tags: "I-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51.02 diiodomethane ... helium shortname: 4.51.02_diiodomethane--helium geometry: NCIA_D1200:4.51.02_100 reference_value: -0.206 group: NobleGases tags: "I-He,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51.03 tetraiodomethane ... helium shortname: 4.51.03_tetraiodomethane--helium geometry: NCIA_D1200:4.51.03_100 reference_value: -0.139 group: NobleGases tags: "I-He,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52.01 triiodomethane ... neon shortname: 4.52.01_triiodomethane--neon geometry: NCIA_D1200:4.52.01_100 reference_value: -0.378 group: NobleGases tags: "I-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52.02 iodomethane ... neon shortname: 4.52.02_iodomethane--neon geometry: NCIA_D1200:4.52.02_100 reference_value: -0.292 group: NobleGases tags: "I-Ne,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52.03 diiodomethane ... neon shortname: 4.52.03_diiodomethane--neon geometry: NCIA_D1200:4.52.03_100 reference_value: -0.408 group: NobleGases tags: "I-Ne,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53.01 diiodomethane ... argon shortname: 4.53.01_diiodomethane--argon geometry: NCIA_D1200:4.53.01_100 reference_value: -1.132 group: NobleGases tags: "I-Ar,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53.02 tetraiodomethane ... argon shortname: 4.53.02_tetraiodomethane--argon geometry: NCIA_D1200:4.53.02_100 reference_value: -1.143 group: NobleGases tags: "I-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53.03 iodine ... argon shortname: 4.53.03_iodine--argon geometry: NCIA_D1200:4.53.03_100 reference_value: -0.773 group: NobleGases tags: "I-Ar,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54.01 triiodomethane ... krypton shortname: 4.54.01_triiodomethane--krypton geometry: NCIA_D1200:4.54.01_100 reference_value: -1.498 group: NobleGases tags: "I-Kr,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54.02 tetraiodomethane ... krypton shortname: 4.54.02_tetraiodomethane--krypton geometry: NCIA_D1200:4.54.02_100 reference_value: -1.480 group: NobleGases tags: "I-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54.03 diiodomethane ... krypton shortname: 4.54.03_diiodomethane--krypton geometry: NCIA_D1200:4.54.03_100 reference_value: -1.427 group: NobleGases tags: "I-Kr,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.55.01 triiodomethane ... xenon shortname: 4.55.01_triiodomethane--xenon geometry: NCIA_D1200:4.55.01_100 reference_value: -1.898 group: NobleGases tags: "I-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.55.02 tetraiodomethane ... xenon shortname: 4.55.02_tetraiodomethane--xenon geometry: NCIA_D1200:4.55.02_100 reference_value: -1.880 group: NobleGases tags: "I-Xe,equilibrium,scaling=1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.55.03 diiodomethane ... xenon shortname: 4.55.03_diiodomethane--xenon geometry: NCIA_D1200:4.55.03_100 reference_value: -1.794 group: NobleGases tags: "I-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.56.01 helium ... helium shortname: 4.56.01_helium--helium geometry: NCIA_D1200:4.56.01_100 reference_value: -0.020 group: NobleGases tags: "He-He,equilibrium,scaling=1.00,cluster020,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.57.01 helium ... neon shortname: 4.57.01_helium--neon geometry: NCIA_D1200:4.57.01_100 reference_value: -0.038 group: NobleGases tags: "He-Ne,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.58.01 helium ... argon shortname: 4.58.01_helium--argon geometry: NCIA_D1200:4.58.01_100 reference_value: -0.057 group: NobleGases tags: "He-Ar,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.59.01 helium ... krypton shortname: 4.59.01_helium--krypton geometry: NCIA_D1200:4.59.01_100 reference_value: -0.059 group: NobleGases tags: "He-Kr,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.60.01 helium ... xenon shortname: 4.60.01_helium--xenon geometry: NCIA_D1200:4.60.01_100 reference_value: -0.058 group: NobleGases tags: "He-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.61.01 neon ... neon shortname: 4.61.01_neon--neon geometry: NCIA_D1200:4.61.01_100 reference_value: -0.072 group: NobleGases tags: "Ne-Ne,equilibrium,scaling=1.00,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.62.01 neon ... argon shortname: 4.62.01_neon--argon geometry: NCIA_D1200:4.62.01_100 reference_value: -0.122 group: NobleGases tags: "Ne-Ar,equilibrium,scaling=1.00,cluster050,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.63.01 neon ... krypton shortname: 4.63.01_neon--krypton geometry: NCIA_D1200:4.63.01_100 reference_value: -0.133 group: NobleGases tags: "Ne-Kr,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.64.01 neon ... xenon shortname: 4.64.01_neon--xenon geometry: NCIA_D1200:4.64.01_100 reference_value: -0.139 group: NobleGases tags: "Ne-Xe,equilibrium,scaling=1.00,cluster050,cluster100,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.65.01 argon ... argon shortname: 4.65.01_argon--argon geometry: NCIA_D1200:4.65.01_100 reference_value: -0.280 group: NobleGases tags: "Ar-Ar,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.66.01 argon ... krypton shortname: 4.66.01_argon--krypton geometry: NCIA_D1200:4.66.01_100 reference_value: -0.333 group: NobleGases tags: "Ar-Kr,equilibrium,scaling=1.00,cluster100,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.67.01 argon ... xenon shortname: 4.67.01_argon--xenon geometry: NCIA_D1200:4.67.01_100 reference_value: -0.382 group: NobleGases tags: "Ar-Xe,equilibrium,scaling=1.00,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.68.01 krypton ... krypton shortname: 4.68.01_krypton--krypton geometry: NCIA_D1200:4.68.01_100 reference_value: -0.405 group: NobleGases tags: "Kr-Kr,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.69.01 krypton ... xenon shortname: 4.69.01_krypton--xenon geometry: NCIA_D1200:4.69.01_100 reference_value: -0.478 group: NobleGases tags: "Kr-Xe,equilibrium,scaling=1.00,cluster200,D442" - !ruby/object:ProtocolDataset::DataSetItem name: 4.70.01 xenon ... xenon shortname: 4.70.01_xenon--xenon geometry: NCIA_D1200:4.70.01_100 reference_value: -0.582 group: NobleGases tags: "Xe-Xe,equilibrium,scaling=1.00,cluster100,cluster200,D442" #=============================================================================== # 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": - [ 0.0684, 0.2387, 0.4700, 0.5208, 0.5562, 0.3259, 0.3433, 0.3529, 0.4848, 0.3919 ] - [ 0.4154, 0.4381, 0.4402, 0.5639, 0.4966, 0.3298, 0.2329, 0.2347, 0.2789, 0.4431 ] - [ 0.3507, 0.1920, 0.4433, 0.2153, 0.5179, 0.3163, 0.4856, 0.2948, 4.0458, 1.2957 ] - [ 3.0286, 4.5904, 1.7462, 1.9628, 1.1854, 2.3291, 0.9510, 2.3370, 2.1843, 2.4769 ] - [ 2.4308, 2.2856, 1.2616, 1.4048, 1.1186, 2.3401, 0.7604, 1.3869, 2.7488, 2.5607 ] - [ 0.0661, -0.2323, 1.8003, 0.7395, 1.8880, 1.6163, 1.6024, 1.7654, 1.1602, 1.7734 ] - [ 1.3088, 2.0014, 1.5866, 1.4236, 2.9605, 2.9377, 3.3552, 2.5256, 3.0781, 1.5522 ] - [ 2.6538, 2.6904, 2.2401, 2.1420, 2.2490, 2.8589, 2.7909, 1.4431, 2.3526, 2.0123 ] - [ 2.2938, 2.2853, 2.1583, 2.3995, 2.0388, 1.8306, 0.3142, 1.4796, 3.1399, 1.4940 ] - [ 1.2187, -0.1020, 1.8389, 2.3922, 1.6913, 1.8962, 2.8099, 0.1898, 0.8216, 2.8849 ] - [ 0.7279, 2.1300, 0.7839, 0.4402, 0.4633, 0.7690, 0.8577, 1.0959, 0.9755, 1.0369 ] - [ 0.8193, 1.2527, 0.6161, 0.9587, 0.5942, 1.4693, 1.4328, 1.6696, 1.4366, 0.8146 ] - [ 2.1392, 2.0070, 1.4375, 1.3091, 1.4327, 0.8656, 0.9358, 1.7617, 2.1692, 1.4554 ] - [ 1.3330, 1.9103, 1.3404, 1.8586, 1.3934, 0.7949, 1.2591, 1.0331, 1.3476, 1.5319 ] - [ 1.8896, 1.3698, 0.7749, 2.6144, 0.5107, 0.6985, 1.1700, 4.7370, 3.6648, 3.1606 ] - [ 2.2130, 2.2486, 1.7996, 1.7960, 0.9346, 0.9329, 0.6339, 0.9079, 1.2299, 2.7978 ] - [ 0.9793, 0.6002, 1.1958, -0.3604, 0.4124, 0.6594, 1.2653, 1.4645, 1.5803, 0.9804 ] - [ 1.7080, 0.5069, 1.3794, 0.8794, 0.5164, 0.7103, 0.4165, 1.0772, 1.3891, 0.9569 ] - [ 1.1962, 1.5887, 0.2397, 0.0991, 0.9064, 1.3678, 0.6937, 0.7927, 0.9072, 1.5640 ] - [ 1.3534, 1.0518, 1.1671, 1.0030, 1.7388, 2.4166, 1.8258, -0.0088, 1.6610, 1.6435 ] - [ 1.5160, 1.4211, 0.1442, 0.4882, 1.2542, 1.4051, 0.5193, 1.7264, 0.6091, 1.1023 ] - [ 0.6478, 0.5655, 1.4888, 0.8045, 0.6213, 0.0168, 0.5928, 0.7592, 1.3818, 2.6032 ] - [ 0.8408, 0.7987, 1.1666, 1.1020, 1.0023, 2.2732, 1.2810, 0.1390, 0.7394, 0.8618 ] - [ 1.3894, 1.0046, 3.9639, 3.4655, 5.1476, 1.5583, 1.3660, 3.7546, 1.7040, 1.7819 ] - [ 1.4931, 2.6734, 2.8684, 2.0826, 1.9207, 2.9588, 2.4479, 2.0754, 2.5565, 2.3671 ] - [ 1.2347, 0.6993, 2.2394, 1.5362, 1.0344, 0.5186, 0.8735, -0.1563, 0.8992, -0.3132 ] - [ 0.2727, 0.3349, 0.2665, 1.2261, 0.9987, 1.2155, 0.6518, 0.5784, 0.0121, 0.3882 ] - [ 0.1557, 0.1100, -0.6582, 0.7637, 0.0224, 1.7932, 2.0505, 1.2633, 1.1852, 0.3148 ] - [ 1.1254, 0.9641, 0.9312, 1.6204, 1.1166, 0.8094, 0.8722, 0.5126, 0.7375, 1.0967 ] - [ 0.3467, 0.6434, 0.9541, 2.0777, 0.5347, 1.1778, 0.1611, 0.5346, 0.6329, 1.4222 ] - [ 1.6561, 0.7280, 1.3097, 2.0302, 1.0469, 2.3818, 1.6629, 2.2133, 0.5872, 0.7191 ] - [ 0.4225, 0.3813, 0.5081, 0.4922, 0.5634, 0.7145, 0.4805, 0.4054, 0.4338, 1.7487 ] - [ 3.2975, 1.5717, 1.8293, 2.8906, 1.3758, 3.7225, 3.5065, 2.1155, 2.9885, 2.9763 ] - [ 3.3876, 2.2227, 3.9472, 2.6604, 3.2086, 2.3996, 1.4585, 2.0663, 1.3214, 1.4904 ] - [ 5.3700, 2.6237, 3.1443, 3.2098, 2.8720, 2.9574, 2.5173, 1.5752, 3.3509, 2.3010 ] - [ 2.7887, 0.6955, 0.4098, 1.5709, 1.3606, 2.3744, 2.1897, 1.7206, 1.9826, 1.0964 ] - [ 2.2078, 1.5270, 5.4875, 4.8891, 2.3336, 3.8317, 1.7894, 3.5250, 2.1746, 3.7004 ] - [ 2.5713, 2.1478, 3.4007, 2.4629, 3.4948, 1.6443, 2.9935, 2.1489, 1.4498, 1.4872 ] - [ 3.3590, 1.3552, 1.2651, 4.0147, 1.6018, 3.7967, 2.7540, 1.7625, 2.4447, 2.1716 ] - [ 2.2751, 4.1946, 4.0595, 2.0317, 4.2858, 1.5558, 1.6076, 1.5924, 3.5533, 2.6547 ] - [ 4.4068, 2.7009, 1.6751, 2.5939, 2.5195, 1.8958, 1.7156, 2.8537, 3.2434, 1.9196 ] - [ 2.7132, 2.2163, 1.0726, 1.2886, 1.4237, 3.0724, 2.2157, 2.6376, 2.5504, 2.9298 ] - [ 3.4863, 3.5498, 2.7031, 2.4666, 2.8398, 2.0528, 2.1040, 2.6168, 5.5049, 2.5831 ] - [ 2.4482, 1.6350, 2.1058, 2.6565, 2.3322, 2.4926, 2.1197, 1.3244, 0.0353, 0.1636 ] - [ 1.7280, 2.0664, 2.5690, 1.5163, 1.8869, 0.9619, 0.5926, 1.6628, 1.0781, 2.1301 ] - [ 0.8015, 0.3434, 1.2941, 3.4363, 0.7286, 1.6676, 1.8436, 0.5454, -0.2917, 1.2946 ] - [ 1.5274, 1.4225, 3.2142, 2.1898, 0.6715, 3.2780, 2.3114, 0.9683, 0.6958, 0.8380 ] - [ 0.2579, 1.3721, 1.1509, 0.5366, 0.7046, 0.7322, 1.1119, 1.4822, 1.4712, 0.5372 ] - [ 1.0712, 2.4826, 1.1025, 1.2455, 1.0029, 0.7969, 1.0001, 3.6094, 1.8366, -0.0688 ] - [ 2.2297, 0.8705, -0.3030, 2.7870, 1.8579, 1.1029, 1.6694, 1.3845, 0.7270, 1.7011 ] - [ 2.1961, 1.5176, -0.1979, 0.9129, 1.1081, 0.1968, 1.0326, 0.5995, 0.6121, 0.4180 ] - [ 0.6989, 1.4014, 0.7708, 1.8621, 0.1178, 1.6673, 0.9094, 1.0559, 2.3357, 3.6445 ] - [ 2.1800, 3.6121, 2.4125, 1.9998, 2.3148, 3.3992, 2.4580, 4.2586, 1.5845, 3.2177 ] - [ 1.9315, 1.2469, 1.7549, 1.4899, 1.9278, 2.5170, 4.3413, 2.6133, 3.6677, 2.2281 ] - [ 2.7891, 1.3941, 3.3578, 2.4228, 2.4919, 2.3903, 1.1705, 1.4242, 1.5336, 0.7771 ] - [ 3.0713, 4.0896, 1.7988, 4.3847, 3.5050, 1.9812, 3.2600, 2.2346, 4.1934, 2.0966 ] - [ 1.9978, 1.7153, 3.2350, 1.3715, 0.8217, 2.6293, 4.2749, 1.5142, 2.1775, 3.2893 ] - [ 2.4229, 4.3364, 1.5988, 4.0741, 3.4261, 4.7668, 2.1438, 1.6455, 2.9281, 2.6657 ] - [ 1.3328, 6.7261, 2.1214, 2.7337, 0.6275, 0.6233, 1.7458, 1.3605, 2.7940, 0.7455 ] - [ 1.2759, 1.4115, 2.2801, 3.4792, 1.5706, 2.3637, 1.1291, 4.2394, 1.9004, 1.2873 ] - [ 3.3748, 0.3022, 0.3622, 0.0993, 0.1813, 0.3253, 0.2851, 0.3316, 0.4883, 0.3999 ] - [ 0.6053, 0.4125, 0.3933, 0.3490, 0.5290, 0.8080, 2.9316, 0.8118, 1.0932, 0.9059 ] - [ 2.9876, 0.8563, 1.5979, 0.9293, 1.1016, 1.5611, 0.3373, 0.8568, 1.6368, 0.6553 ] - [ 1.3334, 2.5814, 2.6839, 1.1741, 2.1086, 1.5032, 1.2225, 2.8419, 2.3471, 2.3988 ] - [ 0.9469, 2.5590, 0.8451, 1.1189, 2.6868, 1.3129, 1.0536, 1.4690, 2.5862, 1.6677 ] - [ 2.3418, 1.9797, 1.6280, 1.9100, 2.6224, 1.8018, 2.4747, 1.0173, 3.8508, 1.2832 ] - [ 0.4750, 1.7353, 2.2616, 2.5571, 0.7109, 4.4635, 2.9799, 1.7104, 1.7708, 3.5325 ] - [ 3.1076, 2.0853, 1.3734, 4.9535, 3.6694, 2.5825, 3.4259, 2.0343, 1.8800, 1.4549 ] - [ 0.5963, 1.3100, 2.5042, 0.8180, 0.7195, 1.8276, 0.2921, 0.5237, 1.3180, 0.4566 ] - [ 0.4884, 0.2237, 0.1059, 0.8592, 3.3491, 2.2685, 1.5345, 0.9010, 0.6651, 0.3708 ] - [ 2.2472, 1.5918, 1.0242, 1.5835, 1.3008, 1.7180, 0.7062, 1.1418, 0.9868, 1.8311 ] - [ 2.7383, 2.0000, 1.1283, 0.2956, 0.8704, 0.4242, 1.7882, 0.7869, 2.3076, 3.6460 ] - [ 1.2882, 1.2997, 1.1840, 3.3799, 2.7789, 1.9863, 2.6229, 2.7623, 3.2922, 2.7683 ] - [ 0.6086, 0.5222, 2.4815, 2.3781, 0.0656, -0.2382, 0.1440, 0.2127, 2.0712, 0.9972 ] - [ 0.9379, 0.9059, 1.5615, 1.3701, 0.5390, 0.2306, 0.8799, 3.1760, 1.3945, 1.2695 ] - [ 2.3878, 2.1977, 1.0438, 0.4708, 1.7970, 0.4171, 3.1577, 0.7035, 0.0253, 1.4780 ] - [ 0.5574, 0.2152, 2.9599, 0.4867, 1.5995, 1.3804, 1.0520, 3.5159, 1.5601, 2.4872 ] - [ 2.5098, 0.7782, 0.7545, 1.6435, 2.6590, 1.5680, 0.7274, 3.0182, 4.0389, 2.4788 ] - [ 2.7271, 1.7308, 1.6470, 2.3568, 1.0324, 1.5918, 1.2020, 1.8776, 1.5569, 4.0455 ] - [ 1.2114, 1.1154, 4.5413, 2.6096, 0.9797, 0.8989, 2.2917, 3.3113, 1.1010, 1.0750 ] - [ 2.5367, 2.2811, 1.7734, 3.1489, 2.8037, 2.9525, 2.2320, 2.3625, 0.3129, 3.9352 ] - [ 3.9409, 2.6557, 1.8937, 2.0748, 2.4707, 1.7835, 2.8212, 3.8255, 3.8608, 3.0478 ] - [ 3.2601, 3.1675, 1.4663, 5.0876, 1.5779, 1.4348, 0.9351, 2.7415, 6.0197, 3.9773 ] - [ 4.1798, 6.1795, -0.1522, 1.2959, 2.4923, 0.6303, 1.5274, 1.1691, 1.4892, 2.0484 ] - [ 1.0313, 0.8180, 2.8939, 2.8477, 0.8075, 1.9118, 2.7304, 3.4992, 1.6729, 0.2930 ] - [ 2.1927, 2.2282, 4.1614, 2.5503, 0.8988, 3.3645, 2.2199, 3.4242, 4.1306, 1.9782 ] - [ 2.5876, 3.1131, 2.6715, 1.6760, 1.1058, 1.5017, 4.4429, 4.5615, 1.5844, 0.4953 ] - [ 4.4912, 2.1622, 2.5630, 4.6133, 3.5567, 4.9559, 0.0787, 0.4265, 0.2539, 0.8753 ] - [ 0.6674, 0.1147, 1.8282, 1.8482, 0.4583, 1.0697, 1.6539, 1.3775, 2.9857, 1.0651 ] - [ 1.9873, 1.8508, 2.8126, 1.3427, 1.3929, 3.4977, 4.3891, 3.6171, 3.6032, 0.4297 ] - [ 2.3273, 2.2297, 3.2382, 4.1566, 2.1342, 2.1630, 2.6512, 2.4535, 3.4773, 5.8843 ] - [ 2.8475, 0.0074, 0.0599, 0.1477, 0.1850, 0.2489, 0.1524, 0.1603, 0.0492, 0.1182 ] - [ 0.2646, 0.2583, 0.1686, 0.1275, 0.1208, 0.0635, 0.1058, 0.0373, 0.2866, 0.3103 ] - [ 0.2890, 0.2321, 0.4146, 0.4634, 0.2993, 0.2228, 0.3115, 0.2679, 0.2445, 0.2271 ] - [ 0.6338, 0.6019, 0.8821, 1.0515, 0.7319, 0.6801, 0.5023, 0.7325, 0.6617, 0.6907 ] - [ 0.3217, 0.2661, 0.9504, 0.8160, 0.7987, 1.0326, 1.1769, 1.2798, 0.9706, 1.0654 ] - [ 0.8736, 0.9143, 0.6612, 0.6552, 1.2338, 1.1045, 1.4163, 1.7398, 1.3535, 1.4575 ] - [ 1.1971, 1.3406, 0.7841, 0.8657, 0.5684, 0.1899, 0.1030, 0.1248, -0.0003, 0.1397 ] - [ 0.0725, 0.2010, 0.1323, 0.3916, 0.1936, 0.2014, 0.1328, 0.3171, 0.1257, 0.1985 ] - [ 0.1236, 0.2090, 0.8123, 0.4529, 0.2904, 0.3268, 0.6295, 0.4746, 0.4648, 0.4528 ] - [ 0.2673, 1.0219, 0.3794, 0.5822, 0.6336, 0.5885, 0.7834, 0.5970, 0.3254, 0.5852 ] - [ 1.3188, 0.5084, 0.8863, 0.8343, 0.8328, 1.0696, 0.4357, 0.8118, 0.0809, 0.1178 ] - [ 0.0924, 0.1377, 0.0788, 0.2554, 0.1460, 0.2074, 0.2358, 0.1604, 0.1578, 0.6215 ] - [ 0.6507, 0.5164, 0.3633, 0.6193, 0.3774, 0.7959, 0.5764, 0.7055, 0.4739, 0.7976 ] - [ 0.4859, 0.9467, 0.5531, 0.8248, 1.0727, 0.6866, 0.6700, 0.0369, 0.1460, 0.0658 ] - [ 0.1039, 0.3221, 0.1858, 0.2611, 0.3211, 0.8037, 0.4463, 0.8369, 0.6027, 1.0355 ] - [ 0.5518, 1.0835, 0.7765, 1.3788, 1.0283, 1.4323, 0.1090, 0.1409, 0.1448, 0.0702 ] - [ 0.4430, 0.1978, 0.2729, 0.3223, 0.1929, 0.9982, 0.8194, 0.4310, 0.6911, 0.6714 ] - [ 1.2336, 0.5403, 0.8882, 1.0277, 0.7862, 1.5909, 0.7264, 1.4329, 1.2187, 1.1197 ] - [ 0.2453, 0.1220, 0.1117, 0.0554, 0.1279, 0.0043, 0.1657, 0.3827, 0.3621, 0.3033 ] - [ 0.1374, 0.2712, 0.3181, 0.2978, 0.8460, 0.5582, 0.9219, 0.5486, 0.6145, 0.7560 ] - [ 0.8012, 1.0196, 0.9473, 1.3229, 1.1543, 0.7649, 1.1206, 0.9703, 1.3459, 1.8113 ] - [ 1.2989, 0.9422, 1.5191, 1.0150, 1.2946, 0.0410, 0.2228, 0.0878, 0.1459, 0.2325 ] - [ 0.1403, 0.3420, 0.5297, 0.3187, 0.2316, 1.1234, 0.4115, 1.5210, 0.3202, 0.5779 ] - [ 0.1291, 0.0573, 0.1991, 0.2713, 0.3516, 0.2387, 0.7587, 0.4438, 0.6397, 0.9295 ] - [ 0.7999, 0.9459, 1.0929, 0.8122, 0.7236, 0.0534, 0.0894, 0.0646, 0.1775, 0.3950 ] - [ 0.2955, 0.8825, 0.7091, 0.4881, 0.5328, 0.4306, 1.0873, 0.8015, 1.4201, 1.1905 ] - [ 0.0433, 0.1667, 0.1292, 0.4793, 0.2358, 0.3349, 0.8750, 1.1806, 0.6719, 1.4539 ] - [ 1.4173, 1.0615, 1.8974, 1.8470, 1.4197, 0.0185, 0.0324, 0.0560, 0.0575, 0.0596 ] - [ 0.0613, 0.1123, 0.1461, 0.1611, 0.2634, 0.3230, 0.3968, 0.3807, 0.4843, 0.5584 ] "HF/aTZ": - [ 0.0631, 0.2300, 0.4656, 0.5167, 0.5514, 0.3199, 0.3460, 0.3499, 0.4933, 0.3997 ] - [ 0.4254, 0.4563, 0.4597, 0.5854, 0.4915, 0.3248, 0.2246, 0.2262, 0.2752, 0.4495 ] - [ 0.3352, 0.1892, 0.4323, 0.2007, 0.5110, 0.3072, 0.4846, 0.2811, 4.0621, 1.3115 ] - [ 3.0899, 4.5975, 1.7650, 1.9754, 1.1808, 2.3321, 0.9476, 2.3254, 2.1823, 2.4876 ] - [ 2.4111, 2.2838, 1.2509, 1.4315, 1.1411, 2.3838, 0.7608, 1.4332, 2.7874, 2.6096 ] - [ 0.0791, -0.2542, 1.8740, 0.7253, 1.9047, 1.6188, 1.6129, 1.7766, 1.1607, 1.7779 ] - [ 1.3180, 2.0089, 1.6005, 1.4524, 3.0118, 2.9468, 3.3604, 2.5381, 3.0728, 1.5443 ] - [ 2.6527, 2.6952, 2.2267, 2.1316, 2.2324, 2.8344, 2.7724, 1.4337, 2.3405, 1.9928 ] - [ 2.2859, 2.2709, 2.1486, 2.3803, 2.0427, 1.8257, 0.2829, 1.4747, 3.1698, 1.5401 ] - [ 1.2423, -0.1469, 1.8297, 2.3663, 1.6815, 1.8848, 2.8031, 0.1862, 0.8290, 2.8491 ] - [ 0.7504, 2.1322, 0.8142, 0.4641, 0.5290, 0.7916, 0.8951, 1.0657, 0.9685, 1.0275 ] - [ 0.8070, 1.2382, 0.6005, 0.9477, 0.5842, 1.4492, 1.4279, 1.6551, 1.4473, 0.7873 ] - 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[ 2.2479, 1.5140, 5.5893, 4.9762, 2.4269, 3.8246, 1.7854, 3.4977, 2.1616, 3.6930 ] - [ 2.5516, 2.1372, 3.3834, 2.4738, 3.5408, 1.6944, 2.9789, 2.1673, 1.4843, 1.5015 ] - [ 3.3646, 1.3679, 1.3408, 4.0186, 1.6370, 3.8203, 2.7278, 1.7604, 2.4324, 2.1709 ] - [ 2.2719, 4.2429, 4.0446, 2.1542, 4.4884, 1.6040, 1.7218, 1.6071, 3.5919, 2.6478 ] - [ 4.4328, 2.7093, 1.7382, 2.6904, 2.6338, 1.9555, 1.7990, 2.8764, 3.2745, 1.9357 ] - [ 2.7569, 2.2077, 1.1064, 1.3487, 1.4238, 3.1718, 2.2363, 2.6477, 2.5403, 2.9295 ] - [ 3.5226, 3.5691, 2.7358, 2.4684, 2.8404, 2.0510, 2.0953, 2.6836, 5.4952, 2.5909 ] - [ 2.4507, 1.6429, 2.1151, 2.6657, 2.3289, 2.4947, 2.1065, 1.3809, 0.0380, 0.1556 ] - [ 1.7253, 2.0701, 2.5608, 1.5241, 1.9671, 1.0977, 0.6182, 1.6730, 1.1118, 2.1669 ] - [ 0.7872, 0.3919, 1.3271, 3.4158, 0.7478, 1.6572, 1.8777, 0.5805, -0.2949, 1.3508 ] - [ 1.5493, 1.4081, 3.2666, 2.1944, 0.6581, 3.2720, 2.3014, 0.9822, 0.7890, 0.8505 ] - [ 0.3616, 1.4282, 1.1978, 0.5964, 0.6995, 0.7400, 1.2430, 1.4714, 1.5010, 0.5788 ] - [ 1.0784, 2.4717, 1.1441, 1.2899, 1.0659, 0.8710, 1.0706, 3.7379, 1.9314, -0.0542 ] - [ 2.2047, 0.9968, -0.2017, 2.7644, 1.8680, 1.1156, 1.7080, 1.4390, 0.7105, 1.6668 ] - [ 2.2716, 1.6577, -0.1258, 0.9765, 1.1375, 0.2768, 1.0999, 0.6530, 0.6813, 0.4770 ] - [ 0.7856, 1.5348, 0.7478, 1.8332, 0.2341, 1.7153, 0.9370, 1.0620, 2.3448, 3.6807 ] - [ 2.1512, 3.5746, 2.4604, 2.0375, 2.3700, 3.3850, 2.4117, 4.1900, 1.5575, 3.2256 ] - [ 1.9485, 1.2464, 1.8537, 1.5548, 2.0178, 2.4994, 4.3437, 2.6045, 3.8927, 2.3399 ] - [ 2.9001, 1.4555, 3.2929, 2.4891, 2.4484, 2.3593, 1.1784, 1.5532, 1.5287, 0.8477 ] - [ 3.0726, 4.1571, 1.8284, 4.5010, 3.5088, 1.9982, 3.3298, 2.3154, 4.2839, 2.1082 ] - [ 1.9956, 1.7809, 3.3371, 1.3446, 0.8542, 2.6919, 4.2671, 1.5620, 2.2237, 3.4165 ] - [ 2.5284, 4.4599, 1.6410, 4.0651, 3.4635, 4.9506, 2.2460, 1.8062, 3.0053, 2.8286 ] - [ 1.4770, 6.5957, 2.1832, 2.7699, 0.7789, 0.7123, 1.8039, 1.4747, 2.7572, 0.8746 ] - [ 1.3516, 1.4680, 2.3348, 3.6702, 1.6830, 2.4232, 1.1807, 4.3175, 1.9785, 1.3724 ] - [ 3.4059, 0.2973, 0.3598, 0.0950, 0.1753, 0.3323, 0.2948, 0.3399, 0.5023, 0.4009 ] - [ 0.6140, 0.4078, 0.3863, 0.3429, 0.5239, 0.8114, 2.9332, 0.8037, 1.0935, 0.9186 ] - [ 2.9811, 0.8605, 1.6001, 0.9225, 1.1129, 1.5442, 0.3799, 0.8773, 1.6361, 0.6372 ] - [ 1.3284, 2.5929, 2.6938, 1.1765, 2.1166, 1.4906, 1.2190, 2.8685, 2.3742, 2.3875 ] - [ 1.0103, 2.5734, 0.9250, 1.2363, 2.7382, 1.3103, 1.0500, 1.4687, 2.5976, 1.6600 ] - [ 2.3355, 1.9817, 1.6383, 1.8947, 2.6299, 1.7818, 2.4591, 1.0772, 3.9367, 1.3905 ] - [ 0.5016, 1.8401, 2.2943, 2.5324, 0.6937, 4.4784, 3.0132, 1.7017, 1.7560, 3.5371 ] - [ 3.0766, 2.1444, 1.4477, 5.0525, 3.6805, 2.6058, 3.4070, 2.0812, 1.9578, 1.6045 ] - [ 0.5777, 1.3055, 2.4940, 0.8369, 0.7331, 1.8814, 0.2950, 0.5410, 1.4172, 0.4642 ] - [ 0.4448, 0.2090, 0.0984, 0.9037, 3.3547, 2.2912, 1.5178, 0.9175, 0.6933, 0.3703 ] - [ 2.2700, 1.6209, 1.0295, 1.5403, 1.3019, 1.7675, 0.7220, 1.1468, 0.9955, 1.8170 ] - [ 2.7677, 1.9364, 1.1504, 0.3224, 0.8527, 0.4160, 1.8135, 0.8068, 2.2768, 3.5971 ] - [ 1.2975, 1.3255, 1.1890, 3.3429, 2.8102, 1.9249, 2.6273, 2.7628, 3.2475, 2.7165 ] - [ 0.6533, 0.5160, 2.4777, 2.3903, 0.1049, -0.2030, 0.2339, 0.2436, 2.0414, 0.9807 ] - [ 0.9127, 0.9636, 1.5351, 1.3339, 0.5554, 0.2437, 0.9360, 3.1355, 1.3406, 1.1656 ] - [ 2.3181, 2.1667, 0.8717, 0.5346, 1.6239, 0.4478, 3.1727, 0.6964, 0.0687, 1.5416 ] - [ 0.6330, 0.2310, 2.9881, 0.5315, 1.6612, 1.4115, 1.0716, 3.4709, 1.6289, 2.4203 ] - [ 2.5038, 0.8127, 0.7529, 1.6708, 2.7453, 1.5860, 0.7490, 2.9402, 3.9281, 2.5136 ] - [ 2.6531, 1.7220, 1.6763, 2.4455, 1.0335, 1.6049, 1.2140, 1.9478, 1.5983, 4.1749 ] - [ 1.2373, 1.1274, 4.6255, 2.5737, 0.9731, 0.8925, 2.3228, 3.3623, 1.1396, 1.1602 ] - [ 2.5838, 2.3159, 1.8633, 3.1912, 2.8526, 2.9987, 2.2593, 2.4121, 0.3534, 4.0087 ] - [ 4.0031, 2.6903, 1.8729, 2.1633, 2.4121, 1.8013, 2.8460, 3.8533, 3.8867, 3.0229 ] - [ 3.2798, 3.2082, 1.5522, 5.1599, 1.6006, 1.4452, 0.9593, 2.6971, 6.0182, 3.9958 ] - [ 4.1328, 6.1836, -0.0568, 1.4208, 2.6005, 0.6914, 1.5686, 1.2201, 1.5822, 2.1687 ] - [ 1.0250, 0.8144, 2.9608, 2.9355, 0.9097, 1.9702, 2.7735, 3.6546, 1.8477, 0.3704 ] - [ 2.2674, 2.2980, 4.2329, 2.5529, 0.9878, 3.4452, 2.2810, 3.5024, 4.2536, 2.0100 ] - [ 2.7769, 3.2455, 2.7308, 1.7150, 1.2149, 1.5485, 4.5356, 4.6694, 1.6312, 0.5707 ] - [ 4.4518, 2.1912, 2.5157, 4.7163, 3.6630, 5.0864, 0.0798, 0.4268, 0.3006, 0.8874 ] - [ 0.7242, 0.1855, 1.9431, 1.8746, 0.5038, 1.0301, 1.7106, 1.3738, 3.0790, 1.0627 ] - [ 2.0125, 1.9444, 2.8796, 1.4199, 1.3970, 3.5764, 4.4753, 3.6715, 3.6807, 0.4704 ] - [ 2.3862, 2.2110, 3.2935, 4.2425, 2.1211, 2.1245, 2.6708, 2.4368, 3.4615, 5.9854 ] - [ 2.8066, 0.0072, 0.0588, 0.1484, 0.1843, 0.2486, 0.1523, 0.1603, 0.0492, 0.1194 ] - [ 0.2631, 0.2562, 0.1692, 0.1271, 0.1212, 0.0643, 0.1040, 0.0380, 0.2872, 0.3109 ] - [ 0.2875, 0.2321, 0.4109, 0.4646, 0.2989, 0.2240, 0.3119, 0.2704, 0.2421, 0.2264 ] - [ 0.6381, 0.6068, 0.9065, 1.0816, 0.7346, 0.6740, 0.5066, 0.7278, 0.6571, 0.6851 ] - [ 0.3221, 0.2484, 0.9400, 0.8201, 0.8255, 1.0487, 1.2285, 1.3312, 0.9646, 1.0792 ] - [ 0.8655, 0.9057, 0.6652, 0.6696, 1.2156, 1.1096, 1.4853, 1.8123, 1.3418, 1.4768 ] - [ 1.1806, 1.3806, 0.7803, 0.8835, 0.5710, 0.1875, 0.0993, 0.1237, -0.0003, 0.1375 ] - [ 0.0709, 0.1969, 0.1309, 0.3963, 0.1874, 0.1991, 0.1324, 0.3116, 0.1337, 0.2061 ] - [ 0.1228, 0.2141, 0.7991, 0.4247, 0.2874, 0.3216, 0.6293, 0.4649, 0.4395, 0.4559 ] - [ 0.2720, 1.0086, 0.3733, 0.5504, 0.6305, 0.5615, 0.7780, 0.5620, 0.3291, 0.5805 ] - [ 1.2921, 0.4972, 0.8794, 0.7737, 0.7831, 1.0573, 0.4390, 0.8132, 0.0833, 0.1146 ] - [ 0.0902, 0.1392, 0.0801, 0.2510, 0.1616, 0.1982, 0.2442, 0.1683, 0.1515, 0.6263 ] - [ 0.6448, 0.5183, 0.3612, 0.6071, 0.3585, 0.8048, 0.4900, 0.7071, 0.4613, 0.7793 ] - [ 0.4549, 0.9655, 0.5611, 0.6907, 1.0404, 0.6665, 0.6202, 0.0365, 0.1504, 0.0673 ] - [ 0.1050, 0.3139, 0.1895, 0.2628, 0.3370, 0.7827, 0.4471, 0.8391, 0.6102, 1.0143 ] - [ 0.5512, 1.0885, 0.7886, 1.3402, 1.0506, 1.4471, 0.1112, 0.1447, 0.1466, 0.0703 ] - [ 0.4416, 0.1963, 0.2753, 0.3329, 0.1938, 1.0170, 0.8510, 0.4278, 0.6919, 0.6784 ] - [ 1.2737, 0.5318, 0.8814, 1.0672, 0.7914, 1.6401, 0.7155, 1.4898, 1.2071, 1.1266 ] - [ 0.2452, 0.1223, 0.1118, 0.0560, 0.1277, 0.0038, 0.1673, 0.3848, 0.3672, 0.3065 ] - [ 0.1318, 0.2746, 0.3272, 0.3033, 0.8792, 0.5575, 0.9374, 0.5450, 0.6313, 0.7599 ] - [ 0.8036, 1.0794, 0.9615, 1.3992, 1.1797, 0.7863, 1.1653, 0.9748, 1.4275, 1.9192 ] - [ 1.3138, 0.9265, 1.5771, 1.0412, 1.3320, 0.0401, 0.2288, 0.0873, 0.1456, 0.2386 ] - [ 0.1421, 0.3339, 0.5347, 0.3130, 0.2335, 1.1757, 0.3988, 1.5932, 0.3210, 0.5578 ] - [ 0.1297, 0.0558, 0.2017, 0.2739, 0.3673, 0.2467, 0.7820, 0.4616, 0.6358, 0.9662 ] - [ 0.7971, 0.9799, 1.0798, 0.7947, 0.7572, 0.0531, 0.0915, 0.0660, 0.1798, 0.3985 ] - [ 0.3019, 0.8990, 0.7039, 0.4919, 0.5258, 0.4296, 1.1151, 0.8349, 1.4570, 1.1763 ] - [ 0.0431, 0.1667, 0.1297, 0.4835, 0.2406, 0.3416, 0.8711, 1.1956, 0.6881, 1.4842 ] - [ 1.4460, 1.0587, 1.9387, 1.8879, 1.4082, 0.0178, 0.0315, 0.0555, 0.0572, 0.0591 ] - [ 0.0591, 0.1112, 0.1455, 0.1598, 0.2699, 0.3309, 0.4060, 0.3905, 0.4977, 0.5758 ] # MP2 correlation energies "corr_MP2/aDZ": - [ -0.1138, -0.4919, -0.8015, -0.9196, -1.0086, -0.5978, -0.8317, -0.8632, -1.3936, -0.9794 ] - [ -1.0136, -1.4143, -1.5179, -1.6510, -0.8675, -0.6980, -0.4756, -0.4794, -0.6659, -1.2600 ] - [ -1.0472, -0.3184, -1.1024, -0.9291, -1.0236, -0.7833, -1.1034, -0.4825, -9.6736, -3.7047 ] - [ -8.3040, -11.2498, -5.7327, -4.3710, -2.4446, -5.5141, -2.1039, -4.9426, -4.6855, -5.3879 ] - [ -5.6568, -4.8059, -2.6557, -4.3097, -3.6180, -6.0734, -1.9334, -4.0065, -6.5118, -7.4976 ] - [ -3.5358, -2.6255, -6.5751, -1.8349, -4.4712, -3.7591, -3.2593, -4.0016, -2.6035, -4.0173 ] - [ -2.8071, -4.4576, -3.3957, -4.6790, -8.3376, -7.8963, -8.2992, -5.7152, -6.1598, -3.1861 ] - [ -6.6816, -6.5331, -4.7087, -4.3988, -4.2162, -5.5643, -5.8144, -2.7065, -4.6408, -3.4336 ] - [ -4.4044, -4.2247, -5.2622, -4.5447, -4.6026, -4.2149, -1.0214, -3.3951, -5.8827, -4.4015 ] - [ -3.2962, -1.5449, -4.5458, -6.1140, -4.0680, -4.7854, -6.8334, -2.4667, -4.7782, -7.6888 ] - [ -4.0404, -6.5489, -4.7547, -2.6153, -3.4689, -4.4484, -5.2830, -2.6849, -2.3823, -2.7066 ] - [ -1.8661, -3.0125, -1.5913, -2.1934, -1.6498, -3.3455, -3.0616, -4.0166, -3.8871, -2.5610 ] - [ -4.8186, -4.8487, -4.1984, -3.1387, -3.8442, -2.6101, -3.0583, -3.7582, -5.8237, -3.0922 ] - [ -3.7185, -5.0721, -3.5751, -7.1778, -3.8447, -4.7386, -3.1355, -1.9557, -3.2459, -3.5684 ] - [ -4.5656, -3.1969, -4.5398, -8.3029, -2.5572, -1.2787, -4.3859, -12.8109, -9.8963, -8.2292 ] - [ -5.3255, -5.4904, -4.4415, -5.4351, -2.4476, -2.1502, -1.7130, -2.8222, -4.0683, -5.6592 ] - [ -5.1805, -4.7103, -5.9077, -5.2799, -4.0606, -3.8941, -2.4448, -3.5131, -4.0005, -1.8766 ] - [ -3.9169, -1.0230, -3.3404, -1.4884, -2.0058, -1.6593, -3.3565, -2.3891, -2.8285, -2.4739 ] - [ -3.5989, -4.0877, -4.4836, -3.1691, -4.3095, -7.0539, -3.5944, -2.2307, -2.4132, -3.9574 ] - [ -2.8571, -2.5247, -2.7653, -2.8445, -4.0583, -7.0126, -4.6945, -3.1239, -4.1365, -4.6134 ] - [ -4.0075, -3.7749, -2.4674, -3.4225, -4.6028, -4.1766, -3.2659, -3.7343, -2.4015, -3.4639 ] - [ -2.2208, -2.0261, -3.9251, -2.2576, -2.1285, -3.1904, -3.0028, -3.7698, -2.9207, -4.5164 ] - 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[ -9.0225, -6.8550, -10.7678, -8.3183, -6.7708, -5.0842, -2.4972, -4.5423, -2.6884, -5.5981 ] - [ -11.4296, -5.9442, -7.0951, -7.2239, -6.5506, -6.4856, -5.7469, -4.0121, -7.2550, -5.8171 ] - [ -7.8246, -3.1117, -3.0501, -5.0980, -3.6374, -5.9256, -5.6198, -4.1631, -5.1932, -4.3929 ] - [ -5.6089, -4.6629, -13.1517, -10.5286, -6.9174, -6.3957, -3.0142, -5.6164, -4.0073, -6.2854 ] - [ -4.7935, -3.9964, -5.4565, -5.8045, -6.7747, -3.8158, -5.5407, -5.8392, -4.2398, -4.0786 ] - [ -6.7701, -3.6196, -4.5356, -9.1522, -5.3987, -7.3082, -5.0972, -4.0584, -5.7957, -4.6861 ] - [ -4.6006, -8.3271, -10.3772, -8.6162, -12.6405, -6.2319, -6.5251, -3.5381, -6.5177, -6.1161 ] - [ -8.6682, -5.9252, -6.0719, -6.5471, -10.0050, -8.2910, -6.5799, -6.3064, -6.8395, -4.2173 ] - [ -5.4313, -4.7289, -3.5788, -5.0944, -2.9975, -7.4332, -5.8213, -5.7250, -5.3877, -6.3118 ] - [ -7.3161, -7.1198, -5.4999, -5.0427, -6.2463, -4.8273, -4.3936, -7.7494, -12.5419, -6.1530 ] - [ -5.7147, -3.9421, -4.9369, -6.1824, -5.5563, -5.9650, -5.0675, -4.5045, -3.3022, -2.8859 ] - 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[ -6.6069, -4.9038, -2.8536, -3.7220, -5.0658, -3.8044, -6.0893, -3.7164, -4.6674, -4.0501 ] - [ -5.2152, -4.9093, -2.6403, -5.2870, -6.6744, -5.1031, -3.9152, -3.2506, -5.1907, -8.7193 ] - [ -5.1823, -8.5997, -8.9013, -6.7500, -6.9031, -8.3589, -6.1092, -8.1306, -3.3703, -7.2108 ] - [ -4.9981, -5.5579, -8.1438, -6.1441, -7.7786, -6.0262, -9.1087, -6.5760, -10.5039, -7.9010 ] - [ -6.9908, -7.1537, -7.3888, -7.3723, -6.0713, -6.4680, -4.3454, -5.4666, -3.7977, -3.9902 ] - [ -8.7044, -11.7859, -5.2688, -13.0884, -8.8193, -5.0835, -9.3603, -5.3011, -10.8023, -8.5967 ] - [ -7.0828, -6.0698, -8.6481, -3.5834, -4.2730, -7.8989, -9.9953, -4.8748, -7.7192, -9.9982 ] - [ -7.3236, -12.8882, -6.4848, -10.0464, -8.6057, -10.9113, -8.4265, -7.2817, -8.3315, -8.1470 ] - [ -7.7173, -12.8177, -7.9306, -7.6258, -6.9892, -7.0684, -5.3691, -9.9974, -7.5086, -7.5701 ] - [ -6.0542, -5.8829, -6.8183, -11.0893, -7.1481, -7.9034, -6.1947, -11.4736, -9.0519, -5.4513 ] - [ -8.4556, -0.7913, -1.1082, -0.3361, -0.4829, -1.1170, -0.7448, -0.7431, -1.0282, -0.8730 ] - [ -1.1856, -1.2640, -1.0894, -0.8909, -1.0428, -1.4850, -7.9147, -2.3935, -2.6795, -1.9758 ] - [ -7.8945, -2.2638, -4.0872, -2.6393, -2.1045, -3.4733, -4.1542, -3.5652, -5.9165, -2.0565 ] - [ -3.6592, -5.7908, -6.0424, -3.4008, -4.7761, -3.4330, -3.4346, -6.9801, -5.6194, -5.3571 ] - [ -2.9650, -7.3945, -5.8065, -6.8641, -7.4769, -3.3291, -2.7401, -5.0468, -6.0627, -3.8283 ] - [ -5.7521, -4.8576, -4.4025, -4.9482, -5.7265, -4.0769, -6.3141, -5.4058, -10.5242, -7.5147 ] - [ -2.9862, -4.7425, -5.8568, -5.7068, -2.3726, -9.7138, -6.3436, -4.1269, -4.4946, -7.2699 ] - [ -7.4996, -10.8158, -7.1470, -13.1004, -8.0401, -5.6300, -8.4855, -8.6614, -9.2336, -6.8249 ] - [ -4.2756, -4.1749, -5.1080, -2.6754, -2.7151, -5.1293, -1.4786, -2.0047, -5.7197, -1.8892 ] - [ -0.8911, -1.1644, -1.0792, -3.7435, -9.4468, -6.4635, -4.6709, -4.5986, -1.6467, -1.5711 ] - [ -6.2528, -4.1134, -2.7494, -3.9806, -3.5265, -5.4171, -4.3544, -4.5658, -4.9963, -5.5260 ] - [ -7.9749, -4.8684, -2.9021, -4.5268, -3.8341, -1.6806, -5.2989, -1.9061, -6.6294, -9.4954 ] - [ -5.6875, -7.4866, -6.7624, -9.1529, -7.8908, -6.8703, -6.4233, -6.5705, -7.2088, -6.9205 ] - [ -4.3800, -1.8363, -6.5963, -5.2519, -4.7522, -0.9799, -0.8833, -1.9290, -8.6778, -3.2032 ] - [ -3.8247, -2.9674, -3.7090, -3.8967, -2.2984, -3.5111, -3.4569, -7.5889, -3.3956, -3.2322 ] - [ -5.1854, -5.1636, -3.3663, -5.8832, -5.8774, -1.2460, -8.0303, -2.1426, -3.4048, -5.1194 ] - [ -2.9441, -1.4644, -9.4801, -3.4217, -4.6798, -3.6081, -2.5584, -9.2083, -5.7803, -5.4655 ] - [ -5.9761, -4.0404, -3.1924, -4.3041, -8.0672, -4.6119, -4.0647, -6.6648, -8.7063, -7.7296 ] - [ -6.1674, -5.0998, -3.7864, -6.8456, -3.5550, -4.2572, -3.2375, -6.8911, -5.0493, -11.4993 ] - [ -2.8706, -2.8649, -11.1325, -5.0046, -2.1175, -2.0159, -5.7596, -8.0007, -7.2029, -5.4418 ] - [ -7.0132, -5.8011, -5.1271, -8.2934, -6.0067, -6.3201, -4.6190, -6.2917, -3.3727, -10.1505 ] - [ -9.7779, -6.8282, -4.2171, -6.3421, -5.5518, -5.7886, -5.9821, -8.0723, -8.2393, -7.5709 ] - [ -8.4211, -9.9571, -6.5814, -12.8537, -6.8275, -3.6781, -4.9415, -5.7726, -12.1502, -8.4626 ] - [ -10.1122, -12.4869, -3.5418, -6.2089, -10.6191, -3.5394, -7.5586, -3.0518, -6.2235, -11.1950 ] - [ -2.7420, -2.7056, -7.1636, -7.5311, -4.8822, -5.1338, -8.9617, -8.6754, -5.9075, -4.0527 ] - [ -5.9582, -6.1623, -11.5645, -5.6340, -5.2962, -8.8627, -6.0545, -8.7457, -10.2353, -5.5125 ] - [ -9.5228, -7.8964, -7.3148, -4.9749, -5.9438, -8.6111, -11.3019, -11.7841, -4.6128, -5.4192 ] - [ -10.4354, -6.3110, -6.1633, -12.8056, -10.6572, -13.4248, -1.2526, -1.2761, -0.9408, -2.4262 ] - [ -2.3667, -2.0971, -6.7491, -5.7588, -3.1601, -2.2424, -7.1006, -3.2862, -8.4768, -2.9056 ] - [ -5.5227, -5.8542, -6.9643, -4.4354, -4.4780, -9.7966, -11.6734, -8.1129, -8.5574, -4.8963 ] - [ -6.1101, -5.5717, -7.8733, -9.9907, -5.0139, -6.3503, -6.7341, -9.4634, -8.3965, -14.4779 ] - [ -7.7870, -0.0237, -0.1032, -0.3004, -0.3739, -0.4769, -0.3088, -0.3311, -0.1061, -0.2252 ] - [ -0.5468, -0.5268, -0.3549, -0.2523, -0.2563, -0.1515, -0.2263, -0.0912, -0.6093, -0.6630 ] - [ -0.5590, -0.4593, -0.9098, -1.0537, -0.5341, -0.4876, -0.6199, -0.4961, -0.5073, -0.4729 ] - [ -1.5680, -1.4749, -2.5015, -3.1992, -1.7979, -1.4782, -1.2789, -1.5949, -1.4489, -1.5176 ] - [ -0.7571, -0.6069, -2.0876, -1.9710, -2.2559, -2.5445, -3.5992, -4.1727, -2.1230, -2.6982 ] - [ -1.9083, -2.0150, -1.7502, -1.8354, -2.5946, -2.5742, -4.2899, -5.7259, -2.8592, -3.5470 ] - [ -2.5238, -3.8163, -1.7849, -2.4080, -1.3267, -0.4723, -0.2119, -0.2122, -0.0081, -0.3244 ] - [ -0.1286, -0.4877, -0.3171, -0.8839, -0.3867, -0.3704, -0.2703, -0.7495, -0.2234, -0.5214 ] - [ -0.2568, -0.5242, -2.2817, -1.1027, -0.7189, -0.8033, -1.8129, -1.4199, -1.1153, -1.3293 ] - [ -0.6285, -2.8942, -0.9111, -1.4129, -1.4276, -1.7656, -2.2649, -1.4448, -0.7625, -1.6688 ] - [ -3.6801, -1.1700, -1.9214, -1.9242, -2.3183, -2.9510, -0.9539, -2.3271, -0.1822, -0.2956 ] - [ -0.2046, -0.3198, -0.1952, -0.5603, -0.3527, -0.4994, -0.6081, -0.3882, -0.3442, -1.7267 ] - [ -1.6668, -1.4796, -0.8957, -1.6973, -0.9775, -2.2052, -1.3250, -1.8919, -1.1408, -2.1624 ] - [ -1.2232, -2.6475, -1.3122, -1.7619, -2.7843, -1.5216, -1.5666, -0.0871, -0.3255, -0.1385 ] - [ -0.2255, -0.6327, -0.3694, -0.5406, -0.7103, -1.9082, -1.0267, -2.0863, -1.5575, -2.5013 ] - [ -1.2855, -2.7064, -2.0288, -3.2920, -2.6542, -3.5154, -0.2189, -0.2861, -0.2757, -0.1342 ] - [ -0.9136, -0.3699, -0.5559, -0.6517, -0.3557, -2.7039, -2.2647, -1.0466, -1.7415, -1.5528 ] - [ -3.5103, -1.3414, -2.2763, -3.0345, -1.7738, -4.6302, -1.7736, -4.2915, -3.0753, -2.4890 ] - [ -0.5202, -0.2457, -0.2185, -0.1248, -0.2884, -0.0379, -0.3737, -0.8194, -0.7727, -0.6254 ] - [ -0.2683, -0.5865, -0.7185, -0.6596, -2.4314, -1.4243, -2.4713, -1.3892, -1.7251, -2.0394 ] - [ -2.0835, -3.1275, -2.5434, -3.1776, -3.2139, -2.2237, -2.7305, -2.6375, -4.1852, -4.3358 ] - [ -3.4424, -2.3819, -3.7144, -2.9504, -3.4877, -0.1009, -0.5187, -0.1781, -0.3484, -0.5397 ] - [ -0.3498, -0.8841, -1.3771, -0.8484, -0.6062, -3.4585, -1.0511, -4.6342, -0.7596, -1.3282 ] - [ -0.3104, -0.1294, -0.4668, -0.6277, -0.8846, -0.5950, -1.9680, -1.2205, -1.7519, -2.4430 ] - [ -2.2303, -2.5162, -2.9184, -1.9977, -2.0119, -0.1140, -0.1922, -0.1512, -0.3853, -0.7766 ] - [ -0.6809, -2.2731, -1.9597, -1.3350, -1.6891, -1.3250, -2.8867, -2.3399, -3.8276, -3.2998 ] - [ -0.1065, -0.3610, -0.2714, -0.8933, -0.5148, -0.7490, -2.3236, -2.7960, -1.7223, -3.6633 ] - [ -3.6046, -2.9741, -4.8588, -4.7877, -3.9533, -0.0310, -0.0574, -0.1046, -0.1114, -0.1154 ] - [ -0.1102, -0.2225, -0.2734, -0.3026, -0.5974, -0.7410, -0.9054, -0.9127, -1.1530, -1.4107 ] # MP2 correlation energy spin components "corr_MP2_os/aDZ": - [ -0.0560, -0.2431, -0.3956, -0.4537, -0.4980, -0.2931, -0.4075, -0.4142, -0.6601, -0.4668 ] - [ -0.4961, -0.6825, -0.7315, -0.8122, -0.4303, -0.3469, -0.2353, -0.2372, -0.3275, -0.6056 ] - [ -0.5034, -0.1611, -0.5443, -0.4279, -0.5027, -0.3913, -0.5682, -0.2423, -4.9740, -1.8395 ] - [ -4.1278, -5.7633, -2.8234, -2.2244, -1.2073, -2.8083, -1.0329, -2.5397, -2.4117, -2.7546 ] - [ -2.8631, -2.4680, -1.3172, -2.0924, -1.7567, -3.0211, -0.9166, -1.9806, -3.3413, -3.7732 ] - [ -1.6039, -1.1474, -3.2513, -0.8914, -2.2722, -1.9031, -1.6773, -2.0473, -1.3039, -2.0444 ] - [ -1.4279, -2.2542, -1.7319, -2.3133, -4.2221, -3.9799, -4.1944, -2.9120, -3.0912, -1.5886 ] - [ -3.3721, -3.3129, -2.3547, -2.1934, -2.1078, -2.7740, -2.8892, -1.3542, -2.3352, -1.7277 ] - [ -2.2282, -2.1242, -2.6525, -2.2636, -2.3507, -2.1010, -0.4748, -1.7135, -3.1018, -2.1792 ] - [ -1.6414, -0.6627, -2.3073, -3.0853, -2.0635, -2.4292, -3.4220, -1.0969, -2.2499, -3.9651 ] - [ -1.9018, -3.3632, -2.3025, -1.2585, -1.6797, -2.1461, -2.5413, -1.3060, -1.1368, -1.3131 ] - [ -0.9080, -1.4642, -0.7708, -1.0904, -0.8119, -1.6320, -1.5183, -1.9597, -1.9417, -1.2174 ] - [ -2.4090, -2.4235, -2.0796, -1.5188, -1.9127, -1.2433, -1.4781, -1.8914, -2.9110, -1.5237 ] - [ -1.8218, -2.5350, -1.8157, -3.5611, -1.9441, -2.3548, -1.5943, -0.9940, -1.6494, -1.7851 ] - [ -2.2567, -1.5929, -2.2145, -4.1419, -1.2630, -0.6366, -2.2118, -6.5770, -5.0785, -4.2607 ] - [ -2.6846, -2.7558, -2.2473, -2.7929, -1.1930, -1.0409, -0.8371, -1.3345, -1.9827, -2.7989 ] - [ -2.4934, -2.2660, -2.9297, -2.5235, -1.9402, -1.8694, -1.2246, -1.7560, -1.9816, -0.9494 ] - [ -1.9725, -0.5292, -1.6949, -0.7543, -0.9746, -0.8422, -1.6165, -1.1753, -1.3968, -1.1889 ] - [ -1.7658, -2.0305, -2.0368, -1.4101, -2.0753, -3.3653, -1.7242, -1.0553, -1.1515, -1.9242 ] - [ -1.3845, -1.2174, -1.3635, -1.3736, -2.0276, -3.5247, -2.3613, -1.4124, -2.0578, -2.2419 ] - [ -1.9684, -1.8537, -1.1026, -1.5284, -2.1948, -2.0238, -1.4921, -1.8924, -1.0823, -1.6177 ] - [ -0.9940, -0.9403, -1.9146, -1.0675, -0.9979, -1.4412, -1.3491, -1.8277, -1.4323, -2.3300 ] - [ -2.3208, -1.6887, -1.9002, -1.8909, -1.5286, -2.6976, -2.1506, -0.9405, -1.4217, -1.4775 ] - [ -1.5532, -2.4751, -4.4242, -3.7118, -5.9548, -3.1273, -2.7508, -4.4399, -1.6840, -1.9830 ] - [ -1.6528, -2.6610, -2.9124, -2.3745, -1.9445, -3.0086, -2.4537, -2.0235, -2.5905, -2.6089 ] - [ -1.2822, -1.3073, -3.5946, -1.7460, -2.6168, -2.3445, -1.2131, -1.4540, -1.3375, -1.2649 ] - [ -1.4138, -0.7069, -0.5047, -2.6408, -2.8760, -2.7353, -0.8567, -1.0582, -2.0184, -1.8339 ] - [ -0.5486, -0.4496, -1.5788, -0.8243, -1.0147, -2.7400, -3.0216, -1.8260, -1.1308, -1.4671 ] - 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[ -0.0456, -0.0924, -0.1128, -0.1236, -0.2530, -0.3145, -0.3825, -0.3898, -0.4907, -0.6000 ] "corr_MP2_os/haTZ": - [ -0.0485, -0.2561, -0.4108, -0.4723, -0.5183, -0.3033, -0.4385, -0.4494, -0.7215, -0.5133 ] - [ -0.5457, -0.7415, -0.7959, -0.8739, -0.4509, -0.3668, -0.2491, -0.2506, -0.3516, -0.6642 ] - [ -0.5617, -0.1711, -0.5997, -0.4813, -0.5510, -0.4235, -0.5944, -0.2506, -5.2057, -1.9905 ] - [ -4.4172, -6.0159, -3.0367, -2.3651, -1.3028, -2.9409, -1.1097, -2.6618, -2.5228, -2.9071 ] - [ -3.0116, -2.5854, -1.4117, -2.2727, -1.9233, -3.2323, -1.0357, -2.1632, -3.5789, -4.0719 ] - [ -1.8367, -1.3476, -3.5168, -0.9771, -2.4257, -2.0241, -1.7838, -2.1777, -1.4073, -2.1748 ] - [ -1.5314, -2.3915, -1.8444, -2.4916, -4.4744, -4.1839, -4.3951, -3.0465, -3.2291, -1.6802 ] - [ -3.5364, -3.4782, -2.4697, -2.3140, -2.2185, -2.9194, -3.0474, -1.4285, -2.4390, -1.8039 ] - [ -2.3203, -2.2183, -2.7942, -2.3807, -2.4678, -2.2505, -0.5303, -1.8328, -3.2926, -2.3754 ] - [ -1.7999, -0.7872, -2.4292, -3.2350, -2.1831, -2.5504, -3.6375, -1.2722, -2.5071, -4.1539 ] - 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[ -2.8754, -2.9759, -5.5870, -2.7232, -2.6130, -4.2785, -2.9165, -4.2130, -4.9244, -2.6814 ] - [ -4.6552, -3.8092, -3.5239, -2.3985, -2.9279, -4.2453, -5.4437, -5.6887, -2.2269, -2.7698 ] - [ -5.0088, -3.0285, -2.9830, -6.2419, -5.1691, -6.5429, -0.6549, -0.6448, -0.4571, -1.2005 ] - [ -1.1580, -1.0673, -3.2521, -2.8080, -1.5383, -1.0957, -3.4414, -1.6006, -4.1276, -1.4232 ] - [ -2.6971, -2.8524, -3.3653, -2.1554, -2.1877, -4.7516, -5.6306, -3.8909, -4.1124, -2.4765 ] - [ -2.9573, -2.7044, -3.7897, -4.7922, -2.4194, -3.0813, -3.2587, -4.6458, -4.0485, -6.9708 ] - [ -3.7694, -0.0115, -0.0500, -0.1450, -0.1797, -0.2277, -0.1517, -0.1627, -0.0508, -0.1121 ] - [ -0.2732, -0.2630, -0.1746, -0.1234, -0.1251, -0.0733, -0.1094, -0.0438, -0.3009, -0.3271 ] - [ -0.2667, -0.2230, -0.4451, -0.5185, -0.2590, -0.2381, -0.3039, -0.2426, -0.2444, -0.2296 ] - [ -0.7481, -0.7037, -1.2085, -1.5572, -0.8768, -0.7130, -0.6195, -0.7685, -0.7010, -0.7339 ] - [ -0.3604, -0.2997, -1.0042, -0.9561, -1.0789, -1.2119, -1.7379, -2.0266, -1.0201, -1.3097 ] - [ -0.9196, -0.9710, -0.8396, -0.8785, -1.2423, -1.2436, -2.0586, -2.7719, -1.3689, -1.7153 ] - [ -1.2109, -1.8330, -0.8648, -1.1504, -0.6252, -0.2346, -0.1057, -0.1061, -0.0040, -0.1620 ] - [ -0.0588, -0.2463, -0.1563, -0.4353, -0.1954, -0.1859, -0.1327, -0.3719, -0.1115, -0.2604 ] - [ -0.1239, -0.2582, -1.1071, -0.5440, -0.3475, -0.3880, -0.8864, -0.6963, -0.5549, -0.6480 ] - [ -0.3005, -1.3974, -0.4381, -0.6941, -0.6960, -0.8612, -1.1014, -0.7134, -0.3634, -0.8100 ] - [ -1.7697, -0.5597, -0.9308, -0.9436, -1.1247, -1.4277, -0.4533, -1.1157, -0.0895, -0.1476 ] - [ -0.1016, -0.1571, -0.0987, -0.2805, -0.1823, -0.2521, -0.3010, -0.1976, -0.1747, -0.8521 ] - [ -0.8199, -0.7370, -0.4412, -0.8282, -0.4830, -1.0798, -0.6577, -0.9251, -0.5588, -1.0501 ] - [ -0.5994, -1.2988, -0.6272, -0.8661, -1.3461, -0.7408, -0.7612, -0.0424, -0.1563, -0.0659 ] - [ -0.1086, -0.3180, -0.1792, -0.2625, -0.3434, -0.9356, -0.4919, -0.9995, -0.7500, -1.2177 ] - [ -0.6134, -1.2917, -0.9734, -1.5917, -1.2690, -1.6715, -0.1078, -0.1381, -0.1337, -0.0619 ] - [ -0.4449, -0.1800, -0.2719, -0.3157, -0.1708, -1.3024, -1.0925, -0.5041, -0.8426, -0.7520 ] - [ -1.6845, -0.6438, -1.0972, -1.4618, -0.8375, -2.2161, -0.8477, -2.0633, -1.4762, -1.1752 ] - [ -0.2607, -0.1214, -0.1071, -0.0596, -0.1417, -0.0187, -0.1824, -0.4007, -0.3833, -0.3089 ] - [ -0.1291, -0.2873, -0.3519, -0.3248, -1.1767, -0.6917, -1.2097, -0.6759, -0.8342, -0.9871 ] - [ -1.0129, -1.5084, -1.2346, -1.5193, -1.5671, -1.0710, -1.3071, -1.2725, -2.0133, -2.0662 ] - [ -1.6643, -1.1495, -1.7725, -1.4153, -1.6720, -0.0502, -0.2582, -0.0889, -0.1745, -0.2650 ] - [ -0.1791, -0.4396, -0.6602, -0.4170, -0.3001, -1.6679, -0.5182, -2.2277, -0.3727, -0.6490 ] - [ -0.1545, -0.0628, -0.2266, -0.3107, -0.4305, -0.2969, -0.9589, -0.5974, -0.8590, -1.1837 ] - [ -1.0882, -1.2205, -1.4173, -0.9695, -0.9752, -0.0554, -0.0924, -0.0731, -0.1872, -0.3805 ] - [ -0.3382, -1.1024, -0.9590, -0.6497, -0.8184, -0.6395, -1.3949, -1.1310, -1.8430, -1.6013 ] - [ -0.0513, -0.1796, -0.1307, -0.4341, -0.2528, -0.3703, -1.1325, -1.3473, -0.8334, -1.7636 ] - [ -1.7335, -1.4445, -2.3327, -2.2961, -1.9139, -0.0155, -0.0293, -0.0515, -0.0543, -0.0557 ] - [ -0.0570, -0.1107, -0.1345, -0.1475, -0.2913, -0.3592, -0.4365, -0.4406, -0.5541, -0.6763 ] # CCSD(T) correlation energies and its components "corr_CCSD(T)/aDZ": - [ -0.1294, -0.5319, -0.8251, -0.9364, -1.0209, -0.6229, -0.7824, -0.8292, -1.2578, -0.8686 ] - [ -0.9483, -1.2467, -1.3344, -1.4285, -0.8954, -0.7233, -0.5155, -0.5209, -0.6112, -1.1843 ] - [ -0.9561, -0.3021, -0.9903, -0.9290, -1.0355, -0.7751, -1.1367, -0.5228, -7.5481, -3.1387 ] - [ -6.3736, -8.7975, -4.6768, -3.7915, -2.3934, -4.9214, -2.1066, -4.4581, -4.2079, -4.6322 ] - [ -4.9739, -4.4409, -2.5874, -3.6742, -3.1115, -5.1778, -1.8428, -3.4530, -5.0191, -5.5191 ] - [ -2.7555, -2.0586, -5.2262, -1.7060, -3.8580, -3.4497, -2.8941, -3.4805, -2.4087, -3.4842 ] - [ -2.5132, -4.0912, -3.0245, -3.8095, -6.5506, -6.5833, -7.2206, -5.0668, -6.0039, -3.1451 ] - [ -5.8068, -5.5991, -4.5926, -4.2768, -4.1284, -5.3593, -5.5647, -2.7172, -4.6041, -3.4694 ] - [ -4.3898, -4.2088, -4.5695, -4.4565, -4.1575, -3.8894, -1.0289, -2.9928, -4.6496, -3.6852 ] - [ -2.7166, -1.2762, -4.1099, -5.3657, -3.7057, -4.3131, -6.0414, -2.2372, -3.9726, -6.3559 ] - [ -3.2604, -5.3128, -4.1146, -2.2744, -2.9306, -3.8381, -4.5892, -2.7705, -2.4040, -2.6839 ] - [ -1.9111, -2.9616, -1.6329, -2.2391, -1.6952, -3.3497, -3.0480, -3.6434, -3.5315, -2.4680 ] - [ -4.4151, -4.3901, -3.8157, -3.0136, -3.5064, -2.5358, -2.8218, -3.4857, -5.2166, -2.8568 ] - [ -3.3720, -4.5633, -2.7529, -5.5403, -2.8772, -3.8000, -2.4092, -1.7678, -2.9548, -3.3130 ] - [ -4.1719, -2.9391, -3.7111, -5.8943, -2.2073, -1.1511, -3.6032, -9.6926, -7.8156, -6.4476 ] - [ -4.7315, -4.9294, -4.0213, -4.2851, -2.4689, -2.2047, -1.7573, -2.8158, -3.6865, -4.8382 ] - [ -4.3222, -3.9523, -4.7890, -3.9852, -3.2942, -3.3079, -2.1758, -3.2384, -3.6211, -1.6927 ] - [ -3.5735, -0.9619, -3.0258, -1.3896, -1.7140, -1.3134, -2.8438, -2.3417, -2.7316, -2.4185 ] - [ -3.4555, -3.9049, -3.6456, -2.6550, -3.5362, -5.9689, -3.0217, -2.2122, -2.3677, -3.8678 ] - [ -2.7137, -2.4803, -2.8012, -2.8239, -4.0276, -5.9724, -4.1272, -2.8732, -4.0860, -4.5093 ] - [ -3.9466, -3.7936, -2.3565, -3.2596, -4.1957, -3.9117, -3.0355, -3.2796, -2.4433, -3.4383 ] - [ -2.3020, -2.0461, -3.7674, -2.2326, -2.1348, -2.7574, -2.6047, -3.2589, -2.8283, -4.2373 ] - [ -4.2960, -3.1671, -3.3017, -3.3596, -2.8303, -4.5172, -3.6489, -1.7539, -2.6326, -2.5393 ] - [ -2.6799, -4.1096, -7.5675, -6.2363, -9.7433, -5.2580, -4.5805, -7.0542, -3.2605, -3.7173 ] - [ -3.1164, -5.1939, -5.4645, -4.4134, -3.7169, -5.8671, -4.7972, -4.0067, -5.0718, -4.9238 ] - [ -2.5034, -2.4799, -5.7437, -3.2639, -4.4212, -3.9778, -2.0025, -2.5800, -2.1161, -2.3033 ] - [ -2.4455, -1.1818, -0.8953, -4.9774, -5.2220, -4.8162, -1.5246, -1.8299, -3.6826, -3.4255 ] - [ -0.9684, -0.8414, -3.0727, -1.7769, -1.9485, -4.5919, -5.2872, -3.2542, -2.3235, -2.8374 ] - [ -3.2863, -4.5937, -4.7608, -4.7979, -1.9537, -2.9887, -3.1971, -1.0391, -1.5334, -2.8193 ] - [ -3.2653, -3.2642, -1.7910, -5.0584, -3.7061, -4.6874, -4.9657, -3.9794, -2.3014, -3.1073 ] - [ -3.6885, -1.7391, -4.7170, -5.4967, -2.9719, -4.3946, -3.9372, -5.6748, -1.3189, -1.0271 ] - [ -0.7560, -0.5150, -1.2950, -1.0347, -0.9484, -1.5684, -0.8107, -1.0437, -1.0581, -3.6072 ] - [ -5.7286, -3.4405, -3.1986, -5.1418, -2.3848, -6.6655, -6.1386, -3.8801, -5.1193, -7.2036 ] - [ -6.3894, -5.4419, -7.6792, -6.6403, -5.5982, -4.2852, -2.4095, -4.2365, -2.5692, -4.3992 ] - [ -8.6667, -5.0107, -6.0055, -6.0843, -5.5171, -5.5696, -4.9209, -3.3601, -5.8713, -4.5030 ] - [ -6.0848, -2.5245, -2.3646, -4.1118, -3.0797, -4.6047, -4.6456, -3.2319, -3.9607, -3.6226 ] - [ -4.0202, -3.7082, -8.9481, -7.2840, -5.1042, -5.4178, -2.6628, -4.8419, -3.5982, -5.3004 ] - [ -4.2708, -3.5989, -4.7388, -4.2244, -5.2216, -3.1209, -4.0165, -4.8714, -3.6051, -3.4572 ] - [ -5.4024, -3.1010, -3.8887, -7.0276, -4.5568, -5.5682, -4.1202, -3.7446, -5.3280, -4.3448 ] - [ -4.3652, -7.2332, -8.1370, -6.6626, -9.1762, -5.1322, -5.1897, -3.2714, -5.7372, -5.6251 ] - [ -7.5667, -5.4066, -4.2747, -4.8597, -7.9222, -6.5330, -5.3569, -5.3797, -6.1973, -3.6214 ] - [ -4.9391, -4.0562, -3.0747, -4.3428, -2.5282, -5.7414, -5.0595, -4.8409, -4.6071, -5.6668 ] - [ -6.5591, -6.3559, -5.0055, -4.6807, -5.6946, -4.3996, -3.8093, -6.1482, -9.4005, -5.3431 ] - [ -4.9795, -3.4430, -4.2978, -5.3199, -4.8388, -5.2066, -4.4456, -3.7051, -2.5684, -2.2789 ] - [ -3.9045, -4.7507, -5.0239, -3.4438, -3.7893, -2.4308, -3.4616, -3.0818, -3.3456, -3.7634 ] - [ -1.4359, -1.7582, -1.8244, -6.7922, -2.4990, -3.9905, -5.2372, -4.3529, -4.2903, -4.1156 ] - [ -2.5996, -2.8861, -5.6936, -3.7303, -1.8484, -5.3742, -4.0730, -1.3802, -3.6079, -1.7747 ] - [ -3.5107, -4.3800, -1.8456, -3.8130, -1.7738, -1.9497, -5.0457, -2.9701, -4.3007, -2.3598 ] - [ -3.6287, -4.9206, -4.6018, -2.3649, -3.8483, -4.4747, -5.7379, -6.9820, -6.5156, -3.1911 ] - [ -4.4784, -5.5383, -2.7435, -5.0509, -5.5488, -3.0399, -4.0957, -5.1641, -2.2137, -2.8436 ] - [ -4.7349, -3.6830, -2.2047, -2.8897, -3.8697, -2.6016, -4.5672, -2.6439, -3.6473, -3.2238 ] - [ -4.0689, -3.3074, -1.8001, -3.8364, -5.1856, -4.1358, -3.1727, -2.5788, -3.6991, -6.2284 ] - [ -4.1310, -6.6397, -6.5554, -4.9814, -5.2130, -5.9039, -4.8968, -5.9721, -2.6487, -5.3481 ] - [ -3.7620, -4.2539, -6.0925, -4.5775, -5.8049, -4.9717, -6.9448, -5.2557, -7.8508, -6.1515 ] - [ -5.2700, -5.6707, -5.9873, -5.8576, -4.4950, -4.8154, -3.4415, -4.2982, -2.8472, -2.8985 ] - [ -6.0205, -7.1717, -3.6661, -7.1273, -5.5609, -3.2336, -5.9416, -3.6476, -6.9594, -5.9487 ] - [ -4.9426, -4.3293, -6.3402, -2.3940, -2.9287, -4.5925, -6.9120, -3.4200, -5.3731, -6.2534 ] - [ -4.6762, -8.2425, -4.6115, -7.2440, -6.0998, -6.5667, -5.9279, -5.1858, -5.3225, -5.5939 ] - [ -5.6493, -8.7417, -5.7007, -5.0911, -5.1446, -4.9286, -3.2314, -7.0963, -5.0877, -5.3161 ] - [ -4.2280, -4.2409, -5.1858, -7.1866, -4.9829, -5.7766, -4.7684, -7.9214, -6.3236, -3.3908 ] - [ -6.0673, -0.6479, -0.8968, -0.3001, -0.4122, -0.8537, -0.5792, -0.5522, -0.7842, -0.6207 ] - [ -0.8606, -0.9476, -0.7880, -0.6050, -0.6985, -1.0200, -6.4172, -2.1000, -2.4117, -1.8830 ] - [ -6.4798, -2.1096, -3.5199, -2.3465, -1.6607, -2.8945, -3.1284, -2.8019, -4.3053, -1.5829 ] - 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[ -0.1970, -0.4121, -1.5132, -0.8035, -0.5241, -0.6023, -1.2262, -0.9535, -0.7903, -0.9038 ] - [ -0.4209, -1.8605, -0.6452, -0.9999, -1.0182, -1.1490, -1.4871, -0.9912, -0.4959, -1.1008 ] - [ -2.2626, -0.7920, -1.3058, -1.2547, -1.4383, -1.8512, -0.5941, -1.4331, -0.1775, -0.2812 ] - [ -0.1968, -0.2877, -0.1795, -0.4849, -0.3039, -0.3730, -0.4406, -0.3258, -0.2906, -1.2771 ] - [ -1.2307, -1.0949, -0.6379, -1.2109, -0.7026, -1.5827, -0.9422, -1.3574, -0.7868, -1.4960 ] - [ -0.8509, -1.8006, -0.9303, -1.1892, -1.8431, -0.9995, -1.0406, -0.0862, -0.3000, -0.1296 ] - [ -0.2111, -0.5433, -0.3128, -0.4609, -0.5966, -1.3932, -0.7643, -1.5082, -1.1335, -1.7679 ] - [ -0.9285, -1.8953, -1.4288, -2.2213, -1.7855, -2.3552, -0.2026, -0.2406, -0.2358, -0.1120 ] - [ -0.5829, -0.2884, -0.4256, -0.4808, -0.2658, -1.7050, -1.3796, -0.7157, -1.1644, -1.0118 ] - [ -2.1423, -0.8924, -1.4774, -1.7768, -1.0848, -2.6911, -1.1280, -2.3712, -1.9066, -1.4438 ] - [ -0.4269, -0.2186, -0.1968, -0.1089, -0.2304, -0.0348, -0.3210, -0.5204, -0.6057, -0.4096 ] - [ -0.1776, -0.4207, -0.4927, -0.4486, -1.5573, -0.9844, -1.6619, -0.9708, -1.0710, -1.3827 ] - [ -1.4178, -1.9409, -1.6707, -1.9920, -2.0980, -1.3402, -1.7721, -1.7322, -2.4736, -2.5829 ] - [ -2.1537, -1.5375, -2.2937, -1.6998, -2.1955, -0.0989, -0.4402, -0.1712, -0.3009, -0.4591 ] - [ -0.3126, -0.6859, -1.0013, -0.6381, -0.4334, -2.2253, -0.7895, -2.8474, -0.5166, -0.9517 ] - [ -0.2686, -0.1130, -0.3878, -0.4795, -0.6775, -0.4676, -1.2968, -0.8004, -1.1874, -1.5633 ] - [ -1.4656, -1.6105, -1.8335, -1.2830, -1.2261, -0.0952, -0.1660, -0.1310, -0.2927, -0.5741 ] - [ -0.5216, -1.4598, -1.2975, -0.9126, -1.0844, -0.8468, -1.8038, -1.3878, -2.2831, -2.0248 ] - [ -0.0882, -0.3002, -0.2165, -0.6335, -0.3965, -0.5564, -1.4834, -1.7187, -1.0540, -2.1935 ] - [ -2.1534, -1.8407, -2.7766, -2.7295, -2.3339, -0.0318, -0.0531, -0.0883, -0.0913, -0.0905 ] - [ -0.0938, -0.1668, -0.1982, -0.2097, -0.3957, -0.4789, -0.5607, -0.5755, -0.6961, -0.8155 ] # Results of the DFT calculations featured in the paper "BLYP-D3(BJ)": - [ 0.0170, -0.2030, -0.2870, -0.3560, -0.4080, -0.2210, -0.4110, -0.5080, -0.8010, -0.5270 ] - [ -0.5750, -0.7610, -0.8680, -0.8410, -0.3210, -0.2690, -0.1830, -0.1920, -0.3250, -0.6870 ] - [ -0.6310, -0.1760, -0.5950, -0.6840, -0.5080, -0.3580, -0.5960, -0.1530, -4.6840, -2.3020 ] - [ -4.6590, -5.7510, -3.6180, -2.3080, -1.4700, -3.1190, -1.3300, -2.5440, -2.4540, -2.7600 ] - [ -3.1450, -2.6160, -1.6130, -2.9300, -2.5230, -3.5990, -1.3900, -2.4790, -3.1680, -3.9510 ] - [ -3.3210, -2.7670, -4.2270, -1.2080, -2.4990, -2.1910, -1.7300, -2.1090, -1.5130, -2.1600 ] - [ -1.5550, -2.6560, -1.8750, -2.8940, -4.6410, -4.4200, -4.7920, -3.0970, -3.5810, -1.8340 ] - [ -3.8150, -3.6320, -2.7960, -2.5330, -2.3250, -3.1000, -3.2940, -1.4150, -2.6510, -1.7640 ] - [ -2.3980, -2.2800, -2.8930, -2.5090, -2.5450, -2.5300, -0.7890, -1.8540, -2.2990, -2.8140 ] - [ -1.9130, -1.7240, -2.7110, -3.5240, -2.3940, -2.8740, -3.9690, -2.4840, -3.9540, -4.6690 ] - [ -3.2450, -3.9470, -4.0460, -2.3260, -3.0330, -4.0380, -4.8770, -2.2050, -1.8680, -1.9310 ] - [ -1.3620, -2.0720, -1.2610, -1.5460, -1.3270, -2.4500, -1.9420, -2.6700, -2.3270, -2.1450 ] - [ -2.6810, -2.7800, -2.6690, -2.3740, -2.2860, -2.2060, -2.4990, -2.2870, -3.4490, -2.0630 ] - [ -2.6240, -3.0130, -2.2850, -4.4260, -2.4570, -3.4940, -1.9250, -1.3150, -1.7560, -1.9920 ] - [ -2.6620, -1.8120, -3.5200, -4.6500, -2.0660, -0.9270, -2.8820, -6.8160, -5.5560, -4.3960 ] - [ -3.0590, -3.2240, -2.6470, -3.1940, -1.8030, -1.6080, -1.3820, -2.2080, -3.3340, -4.1910 ] - [ -3.9490, -3.7440, -4.1180, -5.2780, -3.7100, -3.2760, -1.6040, -2.0190, -2.3370, -1.2740 ] - [ -2.0660, -0.7800, -1.8020, -0.9660, -1.4980, -1.0690, -2.9710, -1.5690, -1.7750, -1.7280 ] - [ -2.5350, -2.6340, -4.2470, -3.2450, -3.2960, -5.5930, -2.8870, -1.7260, -1.7010, -2.6650 ] - [ -1.8610, -1.7740, -1.8470, -1.9560, -2.3670, -4.1390, -2.7760, -2.9810, -2.7060, -3.1820 ] - [ -2.6120, -2.4680, -2.4730, -3.1220, -3.4670, -2.9900, -3.0430, -1.9420, -2.3820, -2.6310 ] - [ -2.3820, -1.6380, -2.6090, -1.7360, -1.6010, -3.1620, -2.9740, -3.2260, -1.9900, -2.3670 ] - [ -4.3410, -3.0410, -2.7520, -2.7160, -2.2810, -2.6350, -3.4650, -1.9190, -2.4920, -2.1680 ] - [ -1.5390, -3.7300, -5.1500, -3.9970, -6.5470, -4.5190, -3.9160, -4.0680, -1.9250, -2.1960 ] - [ -2.0200, -3.4560, -3.3880, -2.6910, -2.2580, -3.8860, -3.0500, -2.6250, -3.2410, -3.1110 ] - [ -1.5160, -2.2520, -4.4020, -2.3790, -3.9740, -3.6620, -1.5150, -3.0080, -1.7740, -2.7600 ] - [ -2.5120, -1.1330, -0.8960, -4.2860, -4.5080, -3.9070, -1.2880, -1.5730, -3.8670, -3.1710 ] - [ -1.1140, -0.9360, -4.2080, -1.4990, -2.1460, -3.2240, -3.9770, -2.3810, -1.6050, -3.2420 ] - [ -2.6130, -3.7480, -4.1670, -3.9020, -1.6010, -2.6440, -2.5330, -0.8630, -1.2780, -2.1130 ] - [ -3.0050, -2.6740, -1.0710, -3.5140, -3.3840, -3.5250, -5.2140, -3.8620, -2.2780, -2.5450 ] - [ -2.4940, -1.1760, -3.8180, -3.9160, -2.2080, -2.6260, -2.9490, -4.3850, -0.7830, -0.6170 ] - [ -0.4460, -0.2710, -0.8020, -0.7580, -0.6190, -1.1580, -0.4300, -0.7210, -0.7720, -2.6970 ] - [ -4.3330, -2.6090, -2.1470, -3.8690, -1.5870, -5.0260, -4.5750, -2.7740, -3.4290, -5.8270 ] - [ -5.2300, -4.7540, -6.4110, -5.8120, -4.0860, -3.1350, -1.4590, -3.1000, -1.6700, -3.7070 ] - [ -5.2210, -3.3120, -3.8600, -4.0560, -3.6180, -3.4840, -3.1590, -2.4420, -3.7070, -3.4780 ] - [ -4.3950, -2.4330, -2.6720, -3.3710, -2.8100, -3.8390, -3.7270, -2.8710, -3.5720, -3.9500 ] - [ -3.3690, -3.4720, -7.3610, -5.7740, -4.6190, -3.7410, -1.7880, -3.1240, -2.3460, -3.6700 ] - [ -2.8260, -2.3500, -3.0370, -4.1970, -4.3750, -2.5950, -3.1230, -3.4160, -2.8070, -2.4710 ] - [ -3.0050, -2.3140, -3.4380, -6.0870, -4.1190, -3.7370, -2.6660, -2.5160, -3.9780, -2.9580 ] - [ -2.8440, -5.2650, -5.7850, -5.9480, -7.5100, -4.5530, -4.6920, -2.3160, -3.8900, -4.2110 ] - [ -5.5510, -3.8050, -3.5470, -3.3560, -6.8610, -5.9570, -4.6640, -3.6340, -4.5140, -2.4150 ] - [ -3.4610, -2.6850, -2.6540, -4.0920, -1.7550, -3.9630, -3.8010, -3.1970, -2.9760, -3.7000 ] - [ -4.6850, -4.3700, -3.4570, -2.8070, -4.0420, -3.0060, -2.3670, -4.5530, -5.6870, -3.5690 ] - [ -3.3250, -2.2960, -2.8430, -3.5870, -3.1770, -3.4820, -2.9120, -3.1160, -3.1140, -2.7560 ] - [ -2.7700, -3.6040, -3.4610, -2.3640, -3.2950, -2.4250, -3.9470, -2.2140, -3.0440, -2.8860 ] - [ -1.2910, -1.8320, -1.6420, -4.8190, -2.4450, -3.3520, -4.2460, -5.1290, -5.6120, -3.5840 ] - [ -2.0610, -2.1910, -4.3750, -3.3230, -1.7880, -4.0140, -4.0760, -1.1470, -3.5670, -1.6480 ] - [ -3.9310, -3.8980, -1.6270, -4.1560, -1.6350, -1.9180, -5.1870, -2.2540, -3.5860, -2.4590 ] - [ -3.3430, -3.0460, -4.0590, -2.0070, -3.5350, -4.3940, -5.8720, -5.3910, -6.4470, -4.0760 ] - [ -3.3050, -5.8860, -3.2100, -3.1440, -4.2930, -2.6920, -3.8620, -4.8460, -2.2510, -2.5490 ] - [ -3.9800, -2.8460, -2.4200, -2.3650, -3.0760, -3.2010, -4.2520, -2.6670, -3.8440, -3.2980 ] - [ -4.3150, -3.5750, -1.5450, -2.7960, -5.8000, -3.4310, -2.8470, -1.9830, -2.7520, -4.6030 ] - [ -2.9610, -4.5690, -5.4940, -4.0440, -3.6140, -5.0210, -4.0510, -4.3590, -1.9330, -4.0830 ] - [ -2.8130, -3.8930, -5.4900, -3.9940, -4.9320, -3.7500, -5.0740, -4.1010, -6.5650, -5.3500 ] - [ -3.8480, -5.5270, -4.0210, -4.8930, -3.1490, -3.5020, -3.0760, -4.0180, -1.9730, -2.7820 ] - [ -5.0410, -5.9910, -3.0030, -6.7900, -4.8790, -2.8560, -5.4760, -3.2350, -6.3010, -6.4150 ] - [ -5.0070, -4.0360, -5.6270, -1.8930, -3.1460, -3.9920, -4.3820, -2.8900, -4.9380, -5.3600 ] - [ -4.1680, -6.8070, -4.0020, -5.5030, -4.5470, -5.9070, -5.3550, -4.9850, -3.8530, -5.1560 ] - [ -6.0910, -6.1330, -5.4010, -4.0840, -5.9730, -6.1420, -2.4410, -7.6990, -3.9210, -6.4290 ] - [ -3.8950, -3.6780, -3.9790, -6.1950, -4.6110, -5.6460, -4.8540, -7.1670, -5.8770, -3.0030 ] - [ -3.9900, -0.3480, -0.5350, -0.1130, -0.1090, -0.6140, -0.2880, -0.2800, -0.3500, -0.3460 ] - [ -0.4090, -0.7050, -0.6150, -0.4920, -0.4250, -0.5510, -4.2570, -1.4090, -1.5110, -0.8280 ] - [ -4.3070, -1.0600, -2.2470, -1.6300, -1.1980, -1.2460, -3.2040, -2.2450, -3.4450, -0.9050 ] - [ -2.0840, -2.9330, -3.0730, -2.0460, -2.3720, -1.7750, -2.0010, -3.7160, -2.9170, -2.4760 ] - [ -1.5850, -4.0740, -4.0750, -4.4960, -3.4110, -1.4540, -1.4790, -2.8300, -3.3060, -2.0860 ] - [ -3.3180, -2.7490, -2.5880, -2.9760, -2.9620, -2.1530, -3.6380, -3.5530, -5.4170, -4.9590 ] - [ -2.3180, -2.4800, -2.7900, -2.7350, -1.4680, -5.3250, -3.8570, -2.3070, -2.5890, -3.7290 ] - [ -4.3120, -7.2900, -4.8320, -6.8130, -4.4160, -2.9890, -4.9290, -5.5020, -6.5960, -4.6450 ] - [ -3.3430, -2.3240, -2.3670, -1.3170, -1.4300, -2.5880, -1.1030, -1.4850, -3.0950, -1.1100 ] - [ -1.2910, -0.8860, -0.9050, -2.1110, -4.9460, -3.2750, -2.5430, -3.2040, -0.8840, -1.1170 ] - [ -3.1050, -2.5160, -1.6990, -2.3410, -2.2740, -2.9100, -3.4040, -3.1760, -3.5370, -3.1090 ] - [ -4.2740, -2.9610, -1.9140, -3.5460, -2.7680, -1.2020, -2.7500, -1.0570, -3.7530, -5.1470 ] - [ -3.8550, -5.6700, -4.9730, -4.6690, -4.3620, -4.7790, -4.2390, -4.3770, -4.2270, -4.4270 ] - [ -3.1640, -1.3030, -3.3480, -2.6470, -3.6580, -0.9600, -0.5020, -1.4270, -5.1840, -1.9580 ] - [ -2.5970, -1.9960, -1.9850, -2.3340, -1.5800, -2.9920, -2.5880, -4.3370, -2.1470, -1.9910 ] - [ -3.0650, -2.7200, -2.7480, -5.0670, -4.8820, -0.6090, -4.3150, -1.0220, -3.0950, -3.2820 ] - [ -2.3650, -1.1050, -5.9270, -2.6100, -2.8030, -1.8350, -1.4150, -5.3490, -3.8510, -2.8820 ] - [ -3.2690, -2.9710, -2.4340, -2.3250, -5.0280, -3.0060, -3.4120, -3.7610, -5.0050, -5.0500 ] - [ -3.5120, -3.5480, -2.1700, -4.2570, -2.5530, -2.3030, -1.4100, -3.8760, -2.9900, -5.9370 ] - [ -1.2570, -1.3520, -5.6210, -2.6360, -0.9010, -0.8400, -2.6600, -3.5750, -4.9450, -3.5630 ] - [ -3.9160, -3.1740, -2.7970, -4.7560, -2.8980, -3.0770, -2.2760, -3.8870, -2.9140, -4.9990 ] - [ -4.7470, -3.3430, -2.2270, -3.5810, -3.6450, -3.5910, -3.1280, -4.0970, -4.2230, -4.5800 ] - [ -4.2180, -5.8630, -4.2340, -6.4390, -4.9190, -2.1850, -3.7470, -2.9900, -6.3220, -4.6260 ] - [ -6.0750, -6.4740, -3.1800, -3.7530, -6.3080, -2.4760, -5.1300, -1.5250, -4.0530, -8.0860 ] - [ -1.4290, -1.3790, -3.2660, -3.5910, -3.3190, -2.4960, -5.5980, -4.4840, -3.7170, -3.5990 ] - [ -2.7800, -2.9310, -6.4410, -2.7560, -3.6420, -4.4160, -3.0970, -4.3540, -5.5350, -3.1600 ] - [ -6.0660, -4.3650, -3.6220, -2.6040, -3.9870, -5.8890, -5.7080, -6.0530, -2.3380, -4.5730 ] - [ -5.4590, -3.3400, -3.5160, -7.7610, -6.4400, -8.0870, -0.8130, -0.5900, -0.4790, -1.0790 ] - [ -1.0170, -1.5470, -4.0410, -3.3390, -2.3330, -0.8870, -4.5750, -1.4960, -4.3710, -1.5780 ] - [ -3.0700, -3.2180, -3.4760, -2.8110, -2.6830, -5.3050, -6.3830, -3.9040, -4.2970, -4.2740 ] - [ -3.2390, -3.0030, -4.0830, -5.2780, -2.8270, -3.8480, -3.9520, -6.5180, -4.5490, -7.7760 ] - [ -4.5820, 0.0140, 0.0210, -0.0530, -0.0860, -0.1360, -0.0050, -0.0170, 0.0080, 0.0060 ] - [ -0.0620, -0.0430, -0.0110, 0.0040, 0.0020, 0.0300, 0.0160, 0.0160, -0.2170, -0.2510 ] - [ -0.1530, -0.1370, -0.3100, -0.3880, -0.1810, -0.1660, -0.2170, -0.1530, -0.1330, -0.1420 ] - [ -0.6180, -0.5870, -1.0420, -1.4370, -0.8150, -0.6040, -0.5640, -0.6800, -0.5880, -0.6400 ] - [ -0.2630, -0.2910, -0.9790, -0.9320, -0.9550, -1.1550, -1.7230, -2.0570, -0.9950, -1.3340 ] - [ -0.8500, -0.9330, -0.7800, -0.7620, -1.2370, -1.2760, -2.0230, -2.8860, -1.4000, -1.8250 ] - [ -1.1960, -1.8450, -0.9130, -1.0700, -0.5290, -0.0910, 0.0080, -0.0040, -0.0040, -0.0300 ] - [ -0.0020, -0.0730, -0.0250, -0.3210, -0.1230, -0.1350, -0.0920, -0.2590, -0.1520, -0.2430 ] - 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[ -0.0470, -0.0760, -0.0840, -0.0730, -0.1900, -0.2340, -0.2810, -0.3040, -0.3780, -0.5020 ] "B3LYP-D3(zero)": - [ -0.0730, -0.3800, -0.5350, -0.6220, -0.6920, -0.4320, -0.6080, -0.7310, -1.1130, -0.7380 ] - [ -0.7890, -1.0780, -1.1880, -1.1310, -0.5820, -0.4900, -0.3630, -0.3680, -0.4670, -0.9580 ] - [ -0.8790, -0.2470, -0.8090, -1.0480, -0.7450, -0.5850, -0.8990, -0.3300, -3.9160, -2.3370 ] - [ -4.0460, -4.8830, -3.5940, -2.3370, -1.7250, -3.2240, -1.6090, -2.6860, -2.4790, -2.6730 ] - [ -3.2770, -2.7470, -1.8510, -2.9530, -2.5810, -3.5810, -1.6140, -2.5080, -2.5230, -3.1850 ] - [ -3.3980, -2.9560, -3.9590, -1.3650, -2.3990, -2.2830, -1.6850, -2.0380, -1.6510, -2.1470 ] - [ -1.5790, -2.7340, -1.8950, -2.8880, -4.1820, -4.3790, -4.8430, -3.1720, -4.0050, -2.1620 ] - [ -3.8600, -3.6010, -3.1710, -2.8990, -2.6810, -3.5060, -3.7350, -1.7690, -3.1000, -2.1380 ] - [ -2.8190, -2.6650, -3.0450, -2.9200, -2.6400, -2.7500, -0.9680, -1.9330, -1.6900, -2.6770 ] - [ -1.7900, -1.7610, -2.8010, -3.6390, -2.5030, -2.9580, -4.0760, -2.6740, -3.9670, -4.1200 ] - 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[ -0.1430, -0.2040, -0.2110, -0.2470, -0.2930, -0.3360, -0.4070, -0.3960, -0.4770, -0.6120 ] "TPSS-D3(OP)": - [ -0.2210, -0.5080, -0.6510, -0.7060, -0.7610, -0.5800, -0.7660, -0.8760, -1.1900, -0.8220 ] - [ -0.9570, -1.1570, -1.2540, -1.2000, -0.6860, -0.6420, -0.4820, -0.4960, -0.6110, -1.0170 ] - [ -0.9410, -0.3860, -0.8720, -1.0270, -0.8620, -0.7130, -1.0760, -0.5010, -4.2800, -2.4380 ] - [ -4.5010, -5.2700, -3.6260, -2.3320, -1.7200, -3.2480, -1.6400, -2.7270, -2.5610, -2.7160 ] - [ -3.1230, -2.7620, -1.7320, -3.0220, -2.7040, -3.5330, -1.6340, -2.6080, -2.9130, -3.6040 ] - [ -3.4080, -2.9090, -4.1530, -1.3490, -2.4790, -2.3410, -1.8620, -2.1390, -1.7480, -2.1680 ] - [ -1.7500, -2.7570, -2.0600, -2.8950, -4.4610, -4.3740, -4.7970, -3.2100, -3.5880, -2.0670 ] - [ -3.7700, -3.6200, -2.7930, -2.6320, -2.3840, -3.0230, -3.2580, -1.7030, -2.8200, -1.8950 ] - [ -2.6740, -2.4860, -3.0370, -2.5270, -2.6900, -2.7520, -0.9130, -1.9800, -2.1390, -2.8830 ] - [ -1.9940, -1.7880, -2.7750, -3.4460, -2.5170, -2.9080, -3.9090, -2.5690, -3.8560, -4.3910 ] - 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