--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: "3B69_dimers" references: "10.1021/acs.jctc.5b00281": "Řezáč, J.; Huang, Y.; Hobza, P.; Beran, G. J. O. J. Chem. Theory Comput. 2015." text: "All dimers from the 3B69 set of 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: interaction interaction_check_size: no molecule_a: charge: 0 multiplicity: 1 molecule_b: charge: 0 multiplicity: 1 #=============================================================================== # Items XY #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: 1a water xy shortname: 01a_water_xy geometry: 3b69:01a reference_value: -0.994 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 1a water yz shortname: 01a_water_yz geometry: 3b69:01a reference_value: -4.283 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 1a water zx shortname: 01a_water_zx geometry: 3b69:01a reference_value: -4.436 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 1b water xy shortname: 01b_water_xy geometry: 3b69:01b reference_value: -4.012 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 1b water yz shortname: 01b_water_yz geometry: 3b69:01b reference_value: 0.977 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 1b water zx shortname: 01b_water_zx geometry: 3b69:01b reference_value: -3.952 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 1c water xy shortname: 01c_water_xy geometry: 3b69:01c reference_value: -4.797 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 1c water yz shortname: 01c_water_yz geometry: 3b69:01c reference_value: -4.595 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 1c water zx shortname: 01c_water_zx geometry: 3b69:01c reference_value: -4.287 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 2a formaldehyde xy shortname: 02a_formaldehyde_xy geometry: 3b69:02a reference_value: -2.09 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 2a formaldehyde yz shortname: 02a_formaldehyde_yz geometry: 3b69:02a reference_value: -2.09 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 2a formaldehyde zx shortname: 02a_formaldehyde_zx geometry: 3b69:02a reference_value: -0.214 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 2b formaldehyde xy shortname: 02b_formaldehyde_xy geometry: 3b69:02b reference_value: -2.09 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 2b formaldehyde yz shortname: 02b_formaldehyde_yz geometry: 3b69:02b reference_value: -0.549 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 2b formaldehyde zx shortname: 02b_formaldehyde_zx geometry: 3b69:02b reference_value: -0.549 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 2c formaldehyde xy shortname: 02c_formaldehyde_xy geometry: 3b69:02c reference_value: -2.09 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 2c formaldehyde yz shortname: 02c_formaldehyde_yz geometry: 3b69:02c reference_value: -4.336 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 2c formaldehyde zx shortname: 02c_formaldehyde_zx geometry: 3b69:02c reference_value: 0.189 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 3a methanol-ethyne xy shortname: 03a_methanol-ethyne_xy geometry: 3b69:03a reference_value: -4.602 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 3a methanol-ethyne yz shortname: 03a_methanol-ethyne_yz geometry: 3b69:03a reference_value: -1.17 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 3a methanol-ethyne zx shortname: 03a_methanol-ethyne_zx geometry: 3b69:03a reference_value: -4.602 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 3b methanol-ethyne xy shortname: 03b_methanol-ethyne_xy geometry: 3b69:03b reference_value: -1.17 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 3b methanol-ethyne yz shortname: 03b_methanol-ethyne_yz geometry: 3b69:03b reference_value: -1.087 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 3b methanol-ethyne zx shortname: 03b_methanol-ethyne_zx geometry: 3b69:03b reference_value: -0.629 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 3c methanol-ethyne xy shortname: 03c_methanol-ethyne_xy geometry: 3b69:03c reference_value: -4.602 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 3c methanol-ethyne yz shortname: 03c_methanol-ethyne_yz geometry: 3b69:03c reference_value: 0.012 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 3c methanol-ethyne zx shortname: 03c_methanol-ethyne_zx geometry: 3b69:03c reference_value: -1.087 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 4a acetonitrile xy shortname: 04a_acetonitrile_xy geometry: 3b69:04a reference_value: -2.806 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 4a acetonitrile yz shortname: 04a_acetonitrile_yz geometry: 3b69:04a reference_value: 0.007 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 4a acetonitrile zx shortname: 04a_acetonitrile_zx geometry: 3b69:04a reference_value: -5.304 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 4b acetonitrile xy shortname: 04b_acetonitrile_xy geometry: 3b69:04b reference_value: -3.128 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 4b acetonitrile yz shortname: 04b_acetonitrile_yz geometry: 3b69:04b reference_value: 0.007 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 4b acetonitrile zx shortname: 04b_acetonitrile_zx geometry: 3b69:04b reference_value: -1.341 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 4c acetonitrile xy shortname: 04c_acetonitrile_xy geometry: 3b69:04c reference_value: -1.531 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 4c acetonitrile yz shortname: 04c_acetonitrile_yz geometry: 3b69:04c reference_value: -0.502 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 4c acetonitrile zx shortname: 04c_acetonitrile_zx geometry: 3b69:04c reference_value: -2.527 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 5a nitromethane xy shortname: 05a_nitromethane_xy geometry: 3b69:05a reference_value: -1.946 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 5a nitromethane yz shortname: 05a_nitromethane_yz geometry: 3b69:05a reference_value: -4.058 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 5a nitromethane zx shortname: 05a_nitromethane_zx geometry: 3b69:05a reference_value: -1.307 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 5b nitromethane xy shortname: 05b_nitromethane_xy geometry: 3b69:05b reference_value: -4.058 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 5b nitromethane yz shortname: 05b_nitromethane_yz geometry: 3b69:05b reference_value: -1.946 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 5b nitromethane zx shortname: 05b_nitromethane_zx geometry: 3b69:05b reference_value: -3.048 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 5c nitromethane xy shortname: 05c_nitromethane_xy geometry: 3b69:05c reference_value: -3.048 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 5c nitromethane yz shortname: 05c_nitromethane_yz geometry: 3b69:05c reference_value: -1.946 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 5c nitromethane zx shortname: 05c_nitromethane_zx geometry: 3b69:05c reference_value: 0.358 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 6a acetic acid xy shortname: 06a_acetic_acid_xy geometry: 3b69:06a reference_value: -0.261 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 6a acetic acid yz shortname: 06a_acetic_acid_yz geometry: 3b69:06a reference_value: -2.393 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 6a acetic acid zx shortname: 06a_acetic_acid_zx geometry: 3b69:06a reference_value: -10.685 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 6b acetic acid xy shortname: 06b_acetic_acid_xy geometry: 3b69:06b reference_value: -0.112 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 6b acetic acid yz shortname: 06b_acetic_acid_yz geometry: 3b69:06b reference_value: -10.5 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 6b acetic acid zx shortname: 06b_acetic_acid_zx geometry: 3b69:06b reference_value: -10.5 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 6c acetic acid xy shortname: 06c_acetic_acid_xy geometry: 3b69:06c reference_value: -10.5 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 6c acetic acid yz shortname: 06c_acetic_acid_yz geometry: 3b69:06c reference_value: -1.453 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 6c acetic acid zx shortname: 06c_acetic_acid_zx geometry: 3b69:06c reference_value: -2.529 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 7a oxalic acid xy shortname: 07a_oxalic_acid_xy geometry: 3b69:07a reference_value: -3.452 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 7a oxalic acid yz shortname: 07a_oxalic_acid_yz geometry: 3b69:07a reference_value: -0.542 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 7a oxalic acid zx shortname: 07a_oxalic_acid_zx geometry: 3b69:07a reference_value: -3.452 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 7b oxalic acid xy shortname: 07b_oxalic_acid_xy geometry: 3b69:07b reference_value: -0.949 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 7b oxalic acid yz shortname: 07b_oxalic_acid_yz geometry: 3b69:07b reference_value: -8.48 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 7b oxalic acid zx shortname: 07b_oxalic_acid_zx geometry: 3b69:07b reference_value: -8.48 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 7c oxalic acid xy shortname: 07c_oxalic_acid_xy geometry: 3b69:07c reference_value: -8.48 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 7c oxalic acid yz shortname: 07c_oxalic_acid_yz geometry: 3b69:07c reference_value: -0.824 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 7c oxalic acid zx shortname: 07c_oxalic_acid_zx geometry: 3b69:07c reference_value: -8.48 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 8a vinylene_carbonate xy shortname: 08a_vinylene_carbonate_xy geometry: 3b69:08a reference_value: -4.499 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 8a vinylene_carbonate yz shortname: 08a_vinylene_carbonate_yz geometry: 3b69:08a reference_value: -0.482 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 8a vinylene_carbonate zx shortname: 08a_vinylene_carbonate_zx geometry: 3b69:08a reference_value: -4.499 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 8b vinylene_carbonate xy shortname: 08b_vinylene_carbonate_xy geometry: 3b69:08b reference_value: -4.499 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 8b vinylene_carbonate yz shortname: 08b_vinylene_carbonate_yz geometry: 3b69:08b reference_value: -1.099 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 8b vinylene_carbonate zx shortname: 08b_vinylene_carbonate_zx geometry: 3b69:08b reference_value: -4.102 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 8c vinylene_carbonate xy shortname: 08c_vinylene_carbonate_xy geometry: 3b69:08c reference_value: -4.499 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 8c vinylene_carbonate yz shortname: 08c_vinylene_carbonate_yz geometry: 3b69:08c reference_value: -4.238 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 8c vinylene_carbonate zx shortname: 08c_vinylene_carbonate_zx geometry: 3b69:08c reference_value: -4.446 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 9a acetamide xy shortname: 09a_acetamide_xy geometry: 3b69:09a reference_value: -2.238 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 9a acetamide yz shortname: 09a_acetamide_yz geometry: 3b69:09a reference_value: -9.367 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 9a acetamide zx shortname: 09a_acetamide_zx geometry: 3b69:09a reference_value: -7.92 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 9b acetamide xy shortname: 09b_acetamide_xy geometry: 3b69:09b reference_value: -7.92 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 9b acetamide yz shortname: 09b_acetamide_yz geometry: 3b69:09b reference_value: 0.796 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 9b acetamide zx shortname: 09b_acetamide_zx geometry: 3b69:09b reference_value: -9.367 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 9c acetamide xy shortname: 09c_acetamide_xy geometry: 3b69:09c reference_value: -0.626 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 9c acetamide yz shortname: 09c_acetamide_yz geometry: 3b69:09c reference_value: -7.92 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 9c acetamide zx shortname: 09c_acetamide_zx geometry: 3b69:09c reference_value: -7.92 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 10a imidazole xy shortname: 10a_imidazole_xy geometry: 3b69:10a reference_value: -1.983 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 10a imidazole yz shortname: 10a_imidazole_yz geometry: 3b69:10a reference_value: -3.885 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 10a imidazole zx shortname: 10a_imidazole_zx geometry: 3b69:10a reference_value: -9.799 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 10b imidazole xy shortname: 10b_imidazole_xy geometry: 3b69:10b reference_value: -0.907 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 10b imidazole yz shortname: 10b_imidazole_yz geometry: 3b69:10b reference_value: -0.317 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 10b imidazole zx shortname: 10b_imidazole_zx geometry: 3b69:10b reference_value: -4.944 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 10c imidazole xy shortname: 10c_imidazole_xy geometry: 3b69:10c reference_value: -0.585 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 10c imidazole yz shortname: 10c_imidazole_yz geometry: 3b69:10c reference_value: -9.799 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 10c imidazole zx shortname: 10c_imidazole_zx geometry: 3b69:10c reference_value: -9.799 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 11a isoxazole xy shortname: 11a_isoxazole_xy geometry: 3b69:11a reference_value: -3.786 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 11a isoxazole yz shortname: 11a_isoxazole_yz geometry: 3b69:11a reference_value: -1.071 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 11a isoxazole zx shortname: 11a_isoxazole_zx geometry: 3b69:11a reference_value: -20.889 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 11b isoxazole xy shortname: 11b_isoxazole_xy geometry: 3b69:11b reference_value: -2.422 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 11b isoxazole yz shortname: 11b_isoxazole_yz geometry: 3b69:11b reference_value: -20.889 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 11b isoxazole zx shortname: 11b_isoxazole_zx geometry: 3b69:11b reference_value: -0.328 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 11c isoxazole xy shortname: 11c_isoxazole_xy geometry: 3b69:11c reference_value: -0.16 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 11c isoxazole yz shortname: 11c_isoxazole_yz geometry: 3b69:11c reference_value: -2.473 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 11c isoxazole zx shortname: 11c_isoxazole_zx geometry: 3b69:11c reference_value: -20.889 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 12a pyrazole xy shortname: 12a_pyrazole_xy geometry: 3b69:12a reference_value: -7.261 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 12a pyrazole yz shortname: 12a_pyrazole_yz geometry: 3b69:12a reference_value: -2.489 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 12a pyrazole zx shortname: 12a_pyrazole_zx geometry: 3b69:12a reference_value: -8.447 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 12b pyrazole xy shortname: 12b_pyrazole_xy geometry: 3b69:12b reference_value: -1.488 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 12b pyrazole yz shortname: 12b_pyrazole_yz geometry: 3b69:12b reference_value: -2.489 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 12b pyrazole zx shortname: 12b_pyrazole_zx geometry: 3b69:12b reference_value: -0.917 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 12c pyrazole xy shortname: 12c_pyrazole_xy geometry: 3b69:12c reference_value: -4.226 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 12c pyrazole yz shortname: 12c_pyrazole_yz geometry: 3b69:12c reference_value: 0.232 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 12c pyrazole zx shortname: 12c_pyrazole_zx geometry: 3b69:12c reference_value: -8.447 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 13a triazine xy shortname: 13a_triazine_xy geometry: 3b69:13a reference_value: -3.723 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 13a triazine yz shortname: 13a_triazine_yz geometry: 3b69:13a reference_value: -0.05 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 13a triazine zx shortname: 13a_triazine_zx geometry: 3b69:13a reference_value: -3.723 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 13b triazine xy shortname: 13b_triazine_xy geometry: 3b69:13b reference_value: -0.177 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 13b triazine yz shortname: 13b_triazine_yz geometry: 3b69:13b reference_value: -3.426 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 13b triazine zx shortname: 13b_triazine_zx geometry: 3b69:13b reference_value: -3.426 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 13c triazine xy shortname: 13c_triazine_xy geometry: 3b69:13c reference_value: -3.723 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 13c triazine yz shortname: 13c_triazine_yz geometry: 3b69:13c reference_value: -0.177 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 13c triazine zx shortname: 13c_triazine_zx geometry: 3b69:13c reference_value: -3.426 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 14a cyanoacetamide xy shortname: 14a_cyanoacetamide_xy geometry: 3b69:14a reference_value: -0.741 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 14a cyanoacetamide yz shortname: 14a_cyanoacetamide_yz geometry: 3b69:14a reference_value: -9.898 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 14a cyanoacetamide zx shortname: 14a_cyanoacetamide_zx geometry: 3b69:14a reference_value: -1.941 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 14b cyanoacetamide xy shortname: 14b_cyanoacetamide_xy geometry: 3b69:14b reference_value: -0.741 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 14b cyanoacetamide yz shortname: 14b_cyanoacetamide_yz geometry: 3b69:14b reference_value: -16.971 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 14b cyanoacetamide zx shortname: 14b_cyanoacetamide_zx geometry: 3b69:14b reference_value: -6.883 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 14c cyanoacetamide xy shortname: 14c_cyanoacetamide_xy geometry: 3b69:14c reference_value: -1.085 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 14c cyanoacetamide yz shortname: 14c_cyanoacetamide_yz geometry: 3b69:14c reference_value: -9.898 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 14c cyanoacetamide zx shortname: 14c_cyanoacetamide_zx geometry: 3b69:14c reference_value: -9.904 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 15a cyanoguanidine xy shortname: 15a_cyanoguanidine_xy geometry: 3b69:15a reference_value: -1.324 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 15a cyanoguanidine yz shortname: 15a_cyanoguanidine_yz geometry: 3b69:15a reference_value: -19.825 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 15a cyanoguanidine zx shortname: 15a_cyanoguanidine_zx geometry: 3b69:15a reference_value: -13.705 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 15b cyanoguanidine xy shortname: 15b_cyanoguanidine_xy geometry: 3b69:15b reference_value: -19.825 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 15b cyanoguanidine yz shortname: 15b_cyanoguanidine_yz geometry: 3b69:15b reference_value: 2.862 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 15b cyanoguanidine zx shortname: 15b_cyanoguanidine_zx geometry: 3b69:15b reference_value: -6.978 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 15c cyanoguanidine xy shortname: 15c_cyanoguanidine_xy geometry: 3b69:15c reference_value: -1.324 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 15c cyanoguanidine yz shortname: 15c_cyanoguanidine_yz geometry: 3b69:15c reference_value: -6.978 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 15c cyanoguanidine zx shortname: 15c_cyanoguanidine_zx geometry: 3b69:15c reference_value: -2.642 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 16a triazolidinedione xy shortname: 16a_triazolidinedione_xy geometry: 3b69:16a reference_value: -2.207 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 16a triazolidinedione yz shortname: 16a_triazolidinedione_yz geometry: 3b69:16a reference_value: -2.207 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 16a triazolidinedione zx shortname: 16a_triazolidinedione_zx geometry: 3b69:16a reference_value: 0.056 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 16b triazolidinedione xy shortname: 16b_triazolidinedione_xy geometry: 3b69:16b reference_value: -5.705 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 16b triazolidinedione yz shortname: 16b_triazolidinedione_yz geometry: 3b69:16b reference_value: -6.758 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 16b triazolidinedione zx shortname: 16b_triazolidinedione_zx geometry: 3b69:16b reference_value: -16.524 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 16c triazolidinedione xy shortname: 16c_triazolidinedione_xy geometry: 3b69:16c reference_value: -2.207 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 16c triazolidinedione yz shortname: 16c_triazolidinedione_yz geometry: 3b69:16c reference_value: 0.59 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 16c triazolidinedione zx shortname: 16c_triazolidinedione_zx geometry: 3b69:16c reference_value: -5.705 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 17a oxazolidinone xy shortname: 17a_oxazolidinone_xy geometry: 3b69:17a reference_value: -5.071 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 17a oxazolidinone yz shortname: 17a_oxazolidinone_yz geometry: 3b69:17a reference_value: -4.911 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 17a oxazolidinone zx shortname: 17a_oxazolidinone_zx geometry: 3b69:17a reference_value: -5.071 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 17b oxazolidinone xy shortname: 17b_oxazolidinone_xy geometry: 3b69:17b reference_value: -5.071 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 17b oxazolidinone yz shortname: 17b_oxazolidinone_yz geometry: 3b69:17b reference_value: -9.609 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 17b oxazolidinone zx shortname: 17b_oxazolidinone_zx geometry: 3b69:17b reference_value: -2.246 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 17c oxazolidinone xy shortname: 17c_oxazolidinone_xy geometry: 3b69:17c reference_value: -1.146 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 17c oxazolidinone yz shortname: 17c_oxazolidinone_yz geometry: 3b69:17c reference_value: -0.809 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 17c oxazolidinone zx shortname: 17c_oxazolidinone_zx geometry: 3b69:17c reference_value: -9.609 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 18a succinic_anhydride xy shortname: 18a_succinic_anhydride_xy geometry: 3b69:18a reference_value: -3.602 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 18a succinic_anhydride yz shortname: 18a_succinic_anhydride_yz geometry: 3b69:18a reference_value: -4.34 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 18a succinic_anhydride zx shortname: 18a_succinic_anhydride_zx geometry: 3b69:18a reference_value: -5.687 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 18b succinic_anhydride xy shortname: 18b_succinic_anhydride_xy geometry: 3b69:18b reference_value: -4.34 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 18b succinic_anhydride yz shortname: 18b_succinic_anhydride_yz geometry: 3b69:18b reference_value: 0.214 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 18b succinic_anhydride zx shortname: 18b_succinic_anhydride_zx geometry: 3b69:18b reference_value: -4.34 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 18c succinic_anhydride xy shortname: 18c_succinic_anhydride_xy geometry: 3b69:18c reference_value: -0.05 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 18c succinic_anhydride yz shortname: 18c_succinic_anhydride_yz geometry: 3b69:18c reference_value: -5.687 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 18c succinic_anhydride zx shortname: 18c_succinic_anhydride_zx geometry: 3b69:18c reference_value: -5.687 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 19a benzene xy shortname: 19a_benzene_xy geometry: 3b69:19a reference_value: -1.448 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 19a benzene yz shortname: 19a_benzene_yz geometry: 3b69:19a reference_value: -1.739 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 19a benzene zx shortname: 19a_benzene_zx geometry: 3b69:19a reference_value: -2.7 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 19b benzene xy shortname: 19b_benzene_xy geometry: 3b69:19b reference_value: -2.7 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 19b benzene yz shortname: 19b_benzene_yz geometry: 3b69:19b reference_value: -1.448 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 19b benzene zx shortname: 19b_benzene_zx geometry: 3b69:19b reference_value: -1.739 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 19c benzene xy shortname: 19c_benzene_xy geometry: 3b69:19c reference_value: -0.556 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 19c benzene yz shortname: 19c_benzene_yz geometry: 3b69:19c reference_value: -2.7 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 19c benzene zx shortname: 19c_benzene_zx geometry: 3b69:19c reference_value: -2.7 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 20a maleic_acid xy shortname: 20a_maleic_acid_xy geometry: 3b69:20a reference_value: -5.185 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 20a maleic_acid yz shortname: 20a_maleic_acid_yz geometry: 3b69:20a reference_value: -11.318 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 20a maleic_acid zx shortname: 20a_maleic_acid_zx geometry: 3b69:20a reference_value: -2.675 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 20b maleic_acid xy shortname: 20b_maleic_acid_xy geometry: 3b69:20b reference_value: -11.318 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 20b maleic_acid yz shortname: 20b_maleic_acid_yz geometry: 3b69:20b reference_value: -11.318 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 20b maleic_acid zx shortname: 20b_maleic_acid_zx geometry: 3b69:20b reference_value: -0.327 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: L tags: L - !ruby/object:ProtocolDataset::DataSetItem name: 20c maleic_acid xy shortname: 20c_maleic_acid_xy geometry: 3b69:20c reference_value: -1.123 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 20c maleic_acid yz shortname: 20c_maleic_acid_yz geometry: 3b69:20c reference_value: -1.123 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 20c maleic_acid zx shortname: 20c_maleic_acid_zx geometry: 3b69:20c reference_value: 0.636 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 21a p-benzoquinone xy shortname: 21a_p-benzoquinone_xy geometry: 3b69:21a reference_value: -3.58 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 21a p-benzoquinone yz shortname: 21a_p-benzoquinone_yz geometry: 3b69:21a reference_value: -5.125 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 21a p-benzoquinone zx shortname: 21a_p-benzoquinone_zx geometry: 3b69:21a reference_value: -3.58 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 21b p-benzoquinone xy shortname: 21b_p-benzoquinone_xy geometry: 3b69:21b reference_value: -5.125 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 21b p-benzoquinone yz shortname: 21b_p-benzoquinone_yz geometry: 3b69:21b reference_value: -2.289 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 21b p-benzoquinone zx shortname: 21b_p-benzoquinone_zx geometry: 3b69:21b reference_value: -2.289 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 21c p-benzoquinone xy shortname: 21c_p-benzoquinone_xy geometry: 3b69:21c reference_value: -1.924 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 21c p-benzoquinone yz shortname: 21c_p-benzoquinone_yz geometry: 3b69:21c reference_value: -2.289 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 21c p-benzoquinone zx shortname: 21c_p-benzoquinone_zx geometry: 3b69:21c reference_value: -3.58 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 22a uracil xy shortname: 22a_uracil_xy geometry: 3b69:22a reference_value: -11.078 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 22a uracil yz shortname: 22a_uracil_yz geometry: 3b69:22a reference_value: -9.349 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 22a uracil zx shortname: 22a_uracil_zx geometry: 3b69:22a reference_value: -3.496 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 22b uracil xy shortname: 22b_uracil_xy geometry: 3b69:22b reference_value: -1.37 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 22b uracil yz shortname: 22b_uracil_yz geometry: 3b69:22b reference_value: -1.37 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 22b uracil zx shortname: 22b_uracil_zx geometry: 3b69:22b reference_value: 0.336 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 22c uracil xy shortname: 22c_uracil_xy geometry: 3b69:22c reference_value: -0.409 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 22c uracil yz shortname: 22c_uracil_yz geometry: 3b69:22c reference_value: -1.37 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 22c uracil zx shortname: 22c_uracil_zx geometry: 3b69:22c reference_value: -3.496 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: M tags: M - !ruby/object:ProtocolDataset::DataSetItem name: 23a cyclobutylfuran xy shortname: 23a_cyclobutylfuran_xy geometry: 3b69:23a reference_value: -2.22 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 23a cyclobutylfuran yz shortname: 23a_cyclobutylfuran_yz geometry: 3b69:23a reference_value: -3.093 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 23a cyclobutylfuran zx shortname: 23a_cyclobutylfuran_zx geometry: 3b69:23a reference_value: -3.093 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 23b cyclobutylfuran xy shortname: 23b_cyclobutylfuran_xy geometry: 3b69:23b reference_value: -1.418 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 23b cyclobutylfuran yz shortname: 23b_cyclobutylfuran_yz geometry: 3b69:23b reference_value: -2.103 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 23b cyclobutylfuran zx shortname: 23b_cyclobutylfuran_zx geometry: 3b69:23b reference_value: -2.88 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 23c cyclobutylfuran xy shortname: 23c_cyclobutylfuran_xy geometry: 3b69:23c reference_value: -3.461 setup: molecule_a: selection: '%molecule(1)' molecule_b: selection: '%molecule(2)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 23c cyclobutylfuran yz shortname: 23c_cyclobutylfuran_yz geometry: 3b69:23c reference_value: -2.712 setup: molecule_a: selection: '%molecule(2)' molecule_b: selection: '%molecule(3)' group: H tags: H - !ruby/object:ProtocolDataset::DataSetItem name: 23c cyclobutylfuran zx shortname: 23c_cyclobutylfuran_zx geometry: 3b69:23c reference_value: -1.418 setup: molecule_a: selection: '%molecule(3)' molecule_b: selection: '%molecule(1)' group: H tags: H #=============================================================================== # Alternative data #=============================================================================== alternative_reference: # Components used to get the published CCSD(T)/CBS "HF/aTZ": [ -0.972, -2.461, -2.553, -2.022, 1.239, -1.919, -2.973, -2.951, -2.652, -1.873, -1.873, -0.293, -1.873, 0.933, 0.933, -1.873, -2.901, 0.743, -1.867, -0.785, -1.867, -0.785, -0.096, 0.350, -1.867, 0.573, -0.096, -1.660, 2.005, -3.584, -2.343, 2.005, -0.188, 0.070, -0.568, -1.505, 0.548, -2.769, 0.164, -2.769, 0.548, -1.123, -1.123, 0.548, 0.520, 0.521, -0.933, -7.718, 0.119, -7.699, -7.699, -7.699, 1.496, -0.856, -0.299, 0.394, -0.299, -0.889, -5.268, -5.268, -5.268, -0.496, -5.268, -2.483, -0.564, -2.483, -2.483, 0.335, -1.282, -2.483, -2.229, -3.097, -0.329, -6.861, -4.511, -4.511, 1.163, -6.861, -0.734, -4.511, -4.511, 0.180, -0.171, -6.285, 0.800, 1.467, -1.880, -0.592, -6.285, -6.285, 1.498, 0.430, -15.823, -0.936, -15.823, 1.764, -0.171, -0.885, -15.823, -3.610, 0.837, -4.772, 1.070, 0.837, 1.714, -0.789, 0.313, -4.772, 0.481, 0.030, 0.481, 1.075, -1.377, -1.377, 0.481, 1.075, -1.377, 3.622, -6.078, 0.733, 3.621, -13.899, -4.793, -1.314, -6.078, -6.271, 1.466, -17.060, -11.025, -17.059, 7.312, -3.289, 1.466, -3.289, -2.415, 5.983, 5.983, 0.233, -2.182, -4.812, -11.142, 5.983, 2.906, -2.182, -2.464, -3.100, -2.464, -2.464, -4.804, -0.501, 1.563, -0.824, -4.804, 0.075, -3.181, -3.317, -3.181, 0.301, -3.181, 0.193, -3.317, -3.317, 0.727, 1.061, 1.550, 1.550, 0.727, 1.061, -0.139, 1.550, 1.550, 0.678, -8.362, -0.929, -8.362, -8.362, -0.344, 6.382, 6.382, 0.848, 1.094, -3.359, 1.094, -3.359, -0.733, -0.733, 0.484, -0.733, 1.094, -9.196, -5.285, -2.706, 7.255, 7.255, 0.630, -0.439, 7.255, -2.706, 0.794, 1.921, 1.921, 0.339, 1.643, -0.300, 1.331, 1.653, 0.339 ] "HF/aQZ": [ -0.969, -2.502, -2.593, -2.063, 1.236, -1.960, -3.008, -2.983, -2.686, -1.868, -1.868, -0.292, -1.868, 0.925, 0.925, -1.868, -2.906, 0.741, -1.910, -0.784, -1.910, -0.784, -0.094, 0.348, -1.910, 0.571, -0.094, -1.661, 2.003, -3.586, -2.347, 2.003, -0.190, 0.069, -0.567, -1.505, 0.544, -2.784, 0.164, -2.784, 0.544, -1.129, -1.129, 0.544, 0.519, 0.519, -0.933, -7.772, 0.120, -7.747, -7.748, -7.747, 1.493, -0.858, -0.315, 0.399, -0.315, -0.884, -5.319, -5.319, -5.319, -0.491, -5.319, -2.480, -0.562, -2.480, -2.480, 0.336, -1.288, -2.480, -2.230, -3.108, -0.329, -6.901, -4.550, -4.550, 1.162, -6.901, -0.733, -4.550, -4.550, 0.177, -0.169, -6.288, 0.800, 1.463, -1.875, -0.591, -6.288, -6.288, 1.496, 0.432, -15.846, -0.937, -15.846, 1.766, -0.170, -0.886, -15.846, -3.614, 0.837, -4.773, 1.071, 0.837, 1.709, -0.782, 0.312, -4.773, 0.479, 0.030, 0.479, 1.072, -1.382, -1.382, 0.479, 1.072, -1.382, 3.615, -6.092, 0.727, 3.615, -13.980, -4.796, -1.311, -6.092, -6.285, 1.461, -17.083, -11.056, -17.082, 7.312, -3.303, 1.461, -3.303, -2.417, 5.970, 5.970, 0.233, -2.222, -4.818, -11.221, 5.970, 2.899, -2.222, -2.507, -3.096, -2.507, -2.507, -4.812, -0.500, 1.562, -0.822, -4.812, 0.063, -3.182, -3.320, -3.182, 0.300, -3.182, 0.191, -3.320, -3.320, 0.726, 1.060, 1.548, 1.548, 0.726, 1.060, -0.138, 1.548, 1.548, 0.656, -8.408, -0.930, -8.408, -8.408, -0.343, 6.376, 6.376, 0.847, 1.086, -3.371, 1.086, -3.371, -0.739, -0.739, 0.481, -0.739, 1.086, -9.220, -5.356, -2.712, 7.249, 7.249, 0.629, -0.439, 7.249, -2.712, 0.792, 1.921, 1.921, 0.339, 1.639, -0.306, 1.330, 1.653, 0.339 ] "MP2/aTZ": [ -0.993, -4.045, -4.209, -3.777, 1.022, -3.736, -4.547, -4.341, -4.061, -1.900, -1.900, -0.200, -1.900, -0.541, -0.541, -1.900, -4.056, 0.201, -4.422, -1.143, -4.422, -1.143, -1.086, -0.619, -4.422, 0.036, -1.086, -2.797, -0.082, -5.462, -3.149, -0.082, -1.436, -1.524, -0.503, -2.625, -1.968, -3.680, -1.150, -3.680, -1.968, -3.013, -3.013, -1.968, 0.328, -0.223, -2.235, -10.062, -0.101, -9.905, -9.906, -9.905, -1.366, -2.362, -3.225, -0.530, -3.225, -0.948, -8.084, -8.084, -8.084, -0.815, -8.084, -4.249, -0.469, -4.249, -4.249, -1.203, -4.167, -4.249, -4.141, -4.215, -2.026, -8.882, -7.506, -7.506, 0.854, -8.882, -0.586, -7.506, -7.506, -2.223, -4.361, -10.238, -0.953, -0.396, -5.556, -0.613, -10.238, -10.238, -4.406, -1.169, -20.030, -2.275, -20.030, -0.670, -0.157, -2.305, -20.030, -7.655, -2.839, -8.919, -1.661, -2.839, -1.174, -4.563, 0.221, -8.919, -4.404, -0.076, -4.404, -0.309, -3.255, -3.255, -4.404, -0.309, -3.255, -0.892, -9.820, -1.998, -0.892, -16.109, -6.888, -1.040, -9.820, -9.829, -1.191, -19.907, -13.693, -19.907, 2.740, -7.154, -1.191, -7.154, -2.603, -2.665, -2.665, 0.028, -5.354, -6.463, -15.673, -2.665, 0.603, -5.354, -4.758, -4.681, -4.758, -4.758, -9.476, -2.140, -1.010, -0.796, -9.476, -3.551, -3.983, -5.500, -3.983, 0.200, -3.983, -0.071, -5.500, -5.500, -1.672, -2.033, -3.344, -3.344, -1.672, -2.033, -0.670, -3.344, -3.344, -5.199, -10.971, -2.600, -10.971, -10.971, -0.332, -1.762, -1.762, 0.612, -4.279, -4.828, -4.279, -4.828, -2.133, -2.133, -2.153, -2.133, -4.279, -10.550, -8.800, -3.170, -2.460, -2.460, 0.278, -0.388, -2.460, -3.170, -2.527, -3.592, -3.592, -1.361, -2.192, -2.729, -4.010, -3.307, -1.361 ] "MP2/aQZ": [ -0.999, -4.276, -4.441, -4.000, 1.025, -3.970, -4.757, -4.530, -4.247, -1.952, -1.952, -0.202, -1.952, -0.607, -0.607, -1.952, -4.216, 0.202, -4.686, -1.153, -4.686, -1.153, -1.115, -0.652, -4.686, 0.026, -1.115, -2.851, -0.122, -5.552, -3.197, -0.122, -1.466, -1.577, -0.505, -2.657, -2.041, -3.786, -1.196, -3.786, -2.041, -3.086, -3.086, -2.041, 0.330, -0.236, -2.278, -10.421, -0.101, -10.247, -10.247, -10.247, -1.435, -2.413, -3.348, -0.537, -3.348, -0.949, -8.358, -8.358, -8.358, -0.816, -8.358, -4.354, -0.472, -4.354, -4.354, -1.240, -4.238, -4.354, -4.251, -4.322, -2.075, -9.112, -7.749, -7.749, 0.855, -9.112, -0.591, -7.749, -7.749, -2.277, -4.452, -10.450, -0.996, -0.412, -5.617, -0.613, -10.450, -10.450, -4.535, -1.185, -20.587, -2.343, -20.587, -0.687, -0.158, -2.371, -20.587, -7.845, -2.920, -9.106, -1.721, -2.920, -1.227, -4.660, 0.222, -9.106, -4.501, -0.077, -4.501, -0.321, -3.345, -3.345, -4.501, -0.321, -3.345, -0.955, -10.041, -2.064, -0.955, -16.501, -6.991, -1.046, -10.041, -10.040, -1.261, -20.097, -13.923, -20.097, 2.684, -7.269, -1.261, -7.269, -2.623, -2.831, -2.831, 0.028, -5.571, -6.563, -16.161, -2.831, 0.555, -5.571, -4.937, -4.753, -4.937, -4.937, -9.635, -2.173, -1.062, -0.799, -9.635, -3.647, -4.060, -5.592, -4.060, 0.202, -4.060, -0.072, -5.592, -5.592, -1.711, -2.091, -3.438, -3.438, -1.711, -2.091, -0.673, -3.438, -3.438, -5.379, -11.279, -2.638, -11.279, -11.279, -0.332, -1.894, -1.894, 0.614, -4.386, -4.961, -4.386, -4.961, -2.202, -2.202, -2.200, -2.202, -4.386, -10.738, -9.088, -3.238, -2.584, -2.584, 0.279, -0.391, -2.584, -3.238, -2.580, -3.677, -3.677, -1.397, -2.258, -2.842, -4.104, -3.380, -1.397 ] "MP2/CBS": [ -1.005, -4.415, -4.580, -4.133, 1.030, -4.111, -4.884, -4.644, -4.358, -1.995, -1.995, -0.205, -1.995, -0.649, -0.649, -1.995, -4.329, 0.204, -4.847, -1.161, -4.847, -1.161, -1.138, -0.674, -4.847, 0.020, -1.138, -2.889, -0.149, -5.617, -3.230, -0.149, -1.488, -1.615, -0.507, -2.681, -2.091, -3.853, -1.229, -3.853, -2.091, -3.135, -3.135, -2.091, 0.331, -0.244, -2.310, -10.644, -0.101, -10.460, -10.461, -10.460, -1.484, -2.449, -3.426, -0.546, -3.426, -0.954, -8.520, -8.520, -8.520, -0.821, -8.520, -4.434, -0.474, -4.434, -4.434, -1.267, -4.286, -4.434, -4.331, -4.392, -2.111, -9.251, -7.898, -7.898, 0.857, -9.251, -0.596, -7.898, -7.898, -2.315, -4.519, -10.602, -1.028, -0.421, -5.665, -0.614, -10.602, -10.602, -4.629, -1.199, -20.978, -2.392, -20.978, -0.701, -0.159, -2.418, -20.978, -7.980, -2.979, -9.242, -1.767, -2.979, -1.263, -4.736, 0.222, -9.242, -4.570, -0.077, -4.570, -0.327, -3.407, -3.407, -4.570, -0.327, -3.407, -0.995, -10.192, -2.108, -0.995, -16.729, -7.064, -1.053, -10.192, -10.183, -1.308, -20.219, -14.069, -20.219, 2.643, -7.343, -1.308, -7.343, -2.635, -2.944, -2.944, 0.028, -5.701, -6.630, -16.460, -2.944, 0.525, -5.702, -5.036, -4.808, -5.036, -5.036, -9.745, -2.198, -1.099, -0.802, -9.745, -3.709, -4.115, -5.657, -4.115, 0.204, -4.115, -0.072, -5.657, -5.657, -1.739, -2.133, -3.505, -3.505, -1.739, -2.133, -0.676, -3.505, -3.505, -5.493, -11.469, -2.666, -11.469, -11.469, -0.333, -1.987, -1.987, 0.616, -4.459, -5.050, -4.459, -5.050, -2.248, -2.248, -2.232, -2.248, -4.459, -10.858, -9.247, -3.283, -2.671, -2.671, 0.280, -0.393, -2.671, -3.283, -2.617, -3.738, -3.738, -1.423, -2.303, -2.920, -4.172, 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