--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: "3B69" references: "10.1021/acs.jctc.5b00281": "Řezáč, J.; Huang, Y.; Hobza, P.; Beran, G. J. O. J. Chem. Theory Comput. 2015." text: "CCSD(T)/CBS three-body energies in 23x3 trimers" method_geometry: "Crystals from the Cambridge database, reoptimized with B3-LYP-D* with fixed lattice parameters" method_energy: | CCSD(T)/CBS, CP-corrected, frozen core, Helgaker extrapolation: HF/aug-cc-pVQZ + dMP2/aug-cc-pV(T->Q)Z + dCCSD(T)/aug-cc-pVDZ groups_by: by the contribution of dispersion (Low/Medium/High) groups: - L - M - H global_setup: job: threebody molecule_a: selection: "auto" charge: 0 multiplicity: 1 molecule_b: selection: "auto" charge: 0 multiplicity: 1 molecule_c: selection: "auto" charge: 0 multiplicity: 1 #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: 1a water shortname: 1a_water geometry: 3b69:01a reference_value: -1.386 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 1b water shortname: 1b_water geometry: 3b69:01b reference_value: 1.084 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 1c water shortname: 1c_water geometry: 3b69:01c reference_value: -2.416 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 2a formaldehyde shortname: 2a_formaldehyde geometry: 3b69:02a reference_value: -0.178 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 2b formaldehyde shortname: 2b_formaldehyde geometry: 3b69:02b reference_value: 0.181 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 2c formaldehyde shortname: 2c_formaldehyde geometry: 3b69:02c reference_value: -0.093 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 3a methanol-ethyne shortname: 3a_methanol-ethyne geometry: 3b69:03a reference_value: -1.308 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 3b methanol-ethyne shortname: 3b_methanol-ethyne geometry: 3b69:03b reference_value: 0.047 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 3c methanol-ethyne shortname: 3c_methanol-ethyne geometry: 3b69:03c reference_value: 0.023 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 4a acetonitrile shortname: 4a_acetonitrile geometry: 3b69:04a reference_value: 0.254 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 4b acetonitrile shortname: 4b_acetonitrile geometry: 3b69:04b reference_value: 0.335 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 4c acetonitrile shortname: 4c_acetonitrile geometry: 3b69:04c reference_value: -0.166 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 5a nitromethane shortname: 5a_nitromethane geometry: 3b69:05a reference_value: -0.122 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 5b nitromethane shortname: 5b_nitromethane geometry: 3b69:05b reference_value: 0.255 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 5c nitromethane shortname: 5c_nitromethane geometry: 3b69:05c reference_value: 0.220 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 6a acetic acid shortname: 6a_acetic_acid geometry: 3b69:06a reference_value: 0.542 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 6b acetic acid shortname: 6b_acetic_acid geometry: 3b69:06b reference_value: -0.922 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 6c acetic acid shortname: 6c_acetic_acid geometry: 3b69:06c reference_value: -0.206 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 7a oxalic acid shortname: 7a_oxalic_acid geometry: 3b69:07a reference_value: -0.218 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 7b oxalic acid shortname: 7b_oxalic_acid geometry: 3b69:07b reference_value: -1.198 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 7c oxalic acid shortname: 7c_oxalic_acid geometry: 3b69:07c reference_value: -0.777 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 8a vinylene_carbonate shortname: 8a_vinylene_carbonate geometry: 3b69:08a reference_value: -0.312 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 8b vinylene_carbonate shortname: 8b_vinylene_carbonate geometry: 3b69:08b reference_value: -0.147 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 8c vinylene_carbonate shortname: 8c_vinylene_carbonate geometry: 3b69:08c reference_value: -0.490 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 9a acetamide shortname: 9a_acetamide geometry: 3b69:09a reference_value: -0.089 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 9b acetamide shortname: 9b_acetamide geometry: 3b69:09b reference_value: 0.579 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 9c acetamide shortname: 9c_acetamide geometry: 3b69:09c reference_value: -0.860 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 10a imidazole shortname: 10a_imidazole geometry: 3b69:10a reference_value: -0.663 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 10b imidazole shortname: 10b_imidazole geometry: 3b69:10b reference_value: 0.270 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 10c imidazole shortname: 10c_imidazole geometry: 3b69:10c reference_value: -1.636 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 11a isoxazole shortname: 11a_isoxazole geometry: 3b69:11a reference_value: 0.176 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 11b isoxazole shortname: 11b_isoxazole geometry: 3b69:11b reference_value: 0.190 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 11c isoxazole shortname: 11c_isoxazole geometry: 3b69:11c reference_value: -0.129 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 12a pyrazole shortname: 12a_pyrazole geometry: 3b69:12a reference_value: -1.283 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 12b pyrazole shortname: 12b_pyrazole geometry: 3b69:12b reference_value: 0.067 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 12c pyrazole shortname: 12c_pyrazole geometry: 3b69:12c reference_value: -0.293 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 13a triazine shortname: 13a_triazine geometry: 3b69:13a reference_value: -0.005 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 13b triazine shortname: 13b_triazine geometry: 3b69:13b reference_value: 0.137 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 13c triazine shortname: 13c_triazine geometry: 3b69:13c reference_value: 0.125 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 14a cyanoacetamide shortname: 14a_cyanoacetamide geometry: 3b69:14a reference_value: 1.459 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 14b cyanoacetamide shortname: 14b_cyanoacetamide geometry: 3b69:14b reference_value: 0.353 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 14c cyanoacetamide shortname: 14c_cyanoacetamide geometry: 3b69:14c reference_value: -1.228 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 15a cyanoguanidine shortname: 15a_cyanoguanidine geometry: 3b69:15a reference_value: -0.907 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 15b cyanoguanidine shortname: 15b_cyanoguanidine geometry: 3b69:15b reference_value: 0.577 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 15c cyanoguanidine shortname: 15c_cyanoguanidine geometry: 3b69:15c reference_value: 0.138 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 16a triazolidinedione shortname: 16a_triazolidinedione geometry: 3b69:16a reference_value: -0.136 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 16b triazolidinedione shortname: 16b_triazolidinedione geometry: 3b69:16b reference_value: 0.780 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 16c triazolidinedione shortname: 16c_triazolidinedione geometry: 3b69:16c reference_value: 0.512 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 17a oxazolidinone shortname: 17a_oxazolidinone geometry: 3b69:17a reference_value: 0.539 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 17b oxazolidinone shortname: 17b_oxazolidinone geometry: 3b69:17b reference_value: -0.214 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 17c oxazolidinone shortname: 17c_oxazolidinone geometry: 3b69:17c reference_value: 0.154 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 18a succinic_anhydride shortname: 18a_succinic_anhydride geometry: 3b69:18a reference_value: 0.432 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 18b succinic_anhydride shortname: 18b_succinic_anhydride geometry: 3b69:18b reference_value: -0.001 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 18c succinic_anhydride shortname: 18c_succinic_anhydride geometry: 3b69:18c reference_value: -0.131 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 19a benzene shortname: 19a_benzene geometry: 3b69:19a reference_value: 0.048 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 19b benzene shortname: 19b_benzene geometry: 3b69:19b reference_value: 0.150 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 19c benzene shortname: 19c_benzene geometry: 3b69:19c reference_value: -0.027 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 20a maleic_acid shortname: 20a_maleic_acid geometry: 3b69:20a reference_value: 1.694 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 20b maleic_acid shortname: 20b_maleic_acid geometry: 3b69:20b reference_value: -1.449 setup: { } group: L tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 20c maleic_acid shortname: 20c_maleic_acid geometry: 3b69:20c reference_value: -0.362 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 21a p-benzoquinone shortname: 21a_p-benzoquinone geometry: 3b69:21a reference_value: 0.332 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 21b p-benzoquinone shortname: 21b_p-benzoquinone geometry: 3b69:21b reference_value: 0.004 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 21c p-benzoquinone shortname: 21c_p-benzoquinone geometry: 3b69:21c reference_value: 0.096 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 22a uracil shortname: 22a_uracil geometry: 3b69:22a reference_value: -0.004 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 22b uracil shortname: 22b_uracil geometry: 3b69:22b reference_value: -0.238 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 22c uracil shortname: 22c_uracil geometry: 3b69:22c reference_value: 0.018 setup: { } group: M tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 23a cyclobutylfuran shortname: 23a_cyclobutylfuran geometry: 3b69:23a reference_value: 0.081 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 23b cyclobutylfuran shortname: 23b_cyclobutylfuran geometry: 3b69:23b reference_value: 0.138 setup: { } group: H tags: "H" - !ruby/object:ProtocolDataset::DataSetItem name: 23c cyclobutylfuran shortname: 23c_cyclobutylfuran geometry: 3b69:23c reference_value: 0.154 setup: { } group: H tags: "H" #=============================================================================== # Alternative data #=============================================================================== alternative_reference: # Gregory Beran's Ab initio force field dispersion "AIFF_D": [ 0.0022, 0.0040, 0.0279, -0.0014, 0.0203, 0.0127, 0.0158, 0.0146, 0.0181, 0.0525, 0.0191, -0.0040, 0.0467, 0.0550, -0.0085, 0.0255, 0.0078, 0.0622, 0.0546, 0.0071, 0.0186, -0.0028, 0.0525, 0.0294, 0.0863, 0.0174, -0.0038, 0.0768, 0.0577, -0.0052, 0.0988, 0.0375, -0.0056, 0.0660, 0.0659, -0.0024, -0.0282, 0.0383, 0.0583, 0.1152, 0.0881, -0.0111, 0.0647, 0.1193, 0.0375, -0.0516, 0.0534, 0.0785, 0.0320, 0.0694, 0.0002, 0.0571, -0.0029, 0.0166, 0.0928, 0.0774, 0.0432, 0.0523, -0.0014, -0.0440, 0.1205, 0.0296, 0.0777, 0.0353, -0.0478, 0.0031, 0.1483, 0.0451, 0.0859 ] # the deltaCCSD(T) correction from the CSCD(T)/CBS calculation "deltaCCSD(T)": [ 0.0056, 0.0161, 0.0560, -0.0104, 0.0200, 0.0022, -0.0028, 0.0109, 0.0256, 0.0552, 0.0169, -0.0105, 0.0555, 0.0394, 0.0034, 0.0189, 0.0154, 0.0413, 0.0492, 0.0008, 0.0140, -0.0025, 0.0551, 0.0309, 0.1501, 0.0496, -0.0108, 0.1078, 0.0628, -0.0046, 0.0933, 0.0427, -0.0236, 0.0320, 0.0566, -0.0055, -0.0182, 0.0509, 0.0729, 0.1528, 0.0838, -0.0635, 0.1090, 0.1024, 0.0493, -0.0095, 0.0988, 0.0938, 0.0286, 0.1012, 0.0090, 0.0524, -0.0034, -0.0062, 0.1020, 0.0675, 0.0347, 0.0574, -0.0206, -0.0146, 0.0924, 0.0422, 0.0566, 0.0291, -0.0051, 0.0064, 0.1299, 0.0671, 0.0826 ]