--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Reference method #=============================================================================== # See the paper #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN_ISOL22 references: " 10.1039/C003951A": "Huenerbein, R.; Schirmer, B.; Moellmann, J.; Grimme, S. Phys. Chem. Chem. Phys. 2010, 12, 6940-6948." text: "isomerization energies of large organic molecules" method_energy: "SCS-MP3/CBS" global_setup: job: reaction reaction_print: [] calculation: geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: "1" shortname: "1" geometry: "gmtkn_ISOL22:i2e" reference_value: 40.59 setup: reaction_formula: "1 g_i2e -> 1 g_i2p" reaction_geometries: g_i2e: gmtkn_ISOL22:i2e g_i2p: gmtkn_ISOL22:i2p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn_ISOL22:i3e" reference_value: 11.68 setup: reaction_formula: "1 g_i3e -> 1 g_i3p" reaction_geometries: g_i3e: gmtkn_ISOL22:i3e g_i3p: gmtkn_ISOL22:i3p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn_ISOL22:i5e" reference_value: 34.94 setup: reaction_formula: "1 g_i5e -> 1 g_i5p" reaction_geometries: g_i5e: gmtkn_ISOL22:i5e g_i5p: gmtkn_ISOL22:i5p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn_ISOL22:i6e" reference_value: 25.89 setup: reaction_formula: "1 g_i6e -> 1 g_i6p" reaction_geometries: g_i6e: gmtkn_ISOL22:i6e g_i6p: gmtkn_ISOL22:i6p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn_ISOL22:i7e" reference_value: 18.79 setup: reaction_formula: "1 g_i7e -> 1 g_i7p" reaction_geometries: g_i7e: gmtkn_ISOL22:i7e g_i7p: gmtkn_ISOL22:i7p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn_ISOL22:i8e" reference_value: 18.30 setup: reaction_formula: "1 g_i8e -> 1 g_i8p" reaction_geometries: g_i8e: gmtkn_ISOL22:i8e g_i8p: gmtkn_ISOL22:i8p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn_ISOL22:i9e" reference_value: 22.31 setup: reaction_formula: "1 g_i9e -> 1 g_i9p" reaction_geometries: g_i9e: gmtkn_ISOL22:i9e g_i9p: gmtkn_ISOL22:i9p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn_ISOL22:i10e" reference_value: 7.91 setup: reaction_formula: "1 g_i10e -> 1 g_i10p" reaction_geometries: g_i10e: gmtkn_ISOL22:i10e g_i10p: gmtkn_ISOL22:i10p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn_ISOL22:i11e" reference_value: 38.13 setup: reaction_formula: "1 g_i11e -> 1 g_i11p" reaction_geometries: g_i11e: gmtkn_ISOL22:i11e g_i11p: gmtkn_ISOL22:i11p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "10" shortname: "10" geometry: "gmtkn_ISOL22:i12e" reference_value: 0.96 setup: reaction_formula: "1 g_i12e -> 1 g_i12p" reaction_geometries: g_i12e: gmtkn_ISOL22:i12e g_i12p: gmtkn_ISOL22:i12p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "11" shortname: "11" geometry: "gmtkn_ISOL22:i13e" reference_value: 35.08 setup: reaction_formula: "1 g_i13e -> 1 g_i13p" reaction_geometries: g_i13e: gmtkn_ISOL22:i13e g_i13p: gmtkn_ISOL22:i13p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "12" shortname: "12" geometry: "gmtkn_ISOL22:i14e" reference_value: 5.20 setup: reaction_formula: "1 g_i14e -> 1 g_i14p" reaction_geometries: g_i14e: gmtkn_ISOL22:i14e g_i14p: gmtkn_ISOL22:i14p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "13" shortname: "13" geometry: "gmtkn_ISOL22:i15e" reference_value: 3.87 setup: reaction_formula: "1 g_i15e -> 1 g_i15p" reaction_geometries: g_i15e: gmtkn_ISOL22:i15e g_i15p: gmtkn_ISOL22:i15p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "14" shortname: "14" geometry: "gmtkn_ISOL22:i16e" reference_value: 22.59 setup: reaction_formula: "1 g_i16e -> 1 g_i16p" reaction_geometries: g_i16e: gmtkn_ISOL22:i16e g_i16p: gmtkn_ISOL22:i16p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "15" shortname: "15" geometry: "gmtkn_ISOL22:i17e" reference_value: 11.07 setup: reaction_formula: "1 g_i17e -> 1 g_i17p" reaction_geometries: g_i17e: gmtkn_ISOL22:i17e g_i17p: gmtkn_ISOL22:i17p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "16" shortname: "16" geometry: "gmtkn_ISOL22:i18e" reference_value: 26.08 setup: reaction_formula: "1 g_i18e -> 1 g_i18p" reaction_geometries: g_i18e: gmtkn_ISOL22:i18e g_i18p: gmtkn_ISOL22:i18p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "17" shortname: "17" geometry: "gmtkn_ISOL22:i19e" reference_value: 17.02 setup: reaction_formula: "1 g_i19e -> 1 g_i19p" reaction_geometries: g_i19e: gmtkn_ISOL22:i19e g_i19p: gmtkn_ISOL22:i19p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "18" shortname: "18" geometry: "gmtkn_ISOL22:i20e" reference_value: 4.52 setup: reaction_formula: "1 g_i20e -> 1 g_i20p" reaction_geometries: g_i20e: gmtkn_ISOL22:i20e g_i20p: gmtkn_ISOL22:i20p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "19" shortname: "19" geometry: "gmtkn_ISOL22:i21e" reference_value: 13.38 setup: reaction_formula: "1 g_i21e -> 1 g_i21p" reaction_geometries: g_i21e: gmtkn_ISOL22:i21e g_i21p: gmtkn_ISOL22:i21p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "20" shortname: "20" geometry: "gmtkn_ISOL22:i22e" reference_value: 0.48 setup: reaction_formula: "1 g_i22e -> 1 g_i22p" reaction_geometries: g_i22e: gmtkn_ISOL22:i22e g_i22p: gmtkn_ISOL22:i22p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "21" shortname: "21" geometry: "gmtkn_ISOL22:i23e" reference_value: 27.61 setup: reaction_formula: "1 g_i23e -> 1 g_i23p" reaction_geometries: g_i23e: gmtkn_ISOL22:i23e g_i23p: gmtkn_ISOL22:i23p tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "22" shortname: "22" geometry: "gmtkn_ISOL22:i24e" reference_value: 16.05 setup: reaction_formula: "1 g_i24e -> 1 g_i24p" reaction_geometries: g_i24e: gmtkn_ISOL22:i24e g_i24p: gmtkn_ISOL22:i24p tags: "" #=============================================================================== # Alternative data #=============================================================================== alternative_reference: "HF/CBS": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Extrapolated from def2-TZVPP and def2-QZVP" references: "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688." values: [ 19.5, 12.25, 22.64, 23.45, 7.18, 32.47, 19.27, 0.15, 51.5, 0.1, 29.72, -0.52, -3.91, 19.13, 4.41, 21.73, 19.26, 5.19, 5.51, -13.23, 17.35, 12.85 ] "MP2/CBS": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Extrapolated from def2-TZVPP and def2-QZVP" references: "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688." values: [ 43.91, 10.95, 37.52, 28.17, 20.7, 22.43, 22.54, 9.4, 33.45, 0.85, 36.9, 5.83, -0.63, 28.02, 12.32, 26.69, 16.37, 5.36, 12.01, -0.43, 29.29, 16.02 ] "SCS-MP2/CBS": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Extrapolated from def2-TZVPP and def2-QZVP" references: "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688." values: [ 37.85, 10.18, 33.38, 24.24, 17.34, 23.23, 21.37, 7.41, 36.87, 0.94, 35.16, 4.46, 2.22, 22.9, 9.8, 26.74, 17.61, 4.94, 11.26, -2.29, 26.56, 15.48 ]