--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN55_G2RC references: "10.1039/C7CP04913G": "Goerigk, L.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215." text: "Reaction energies of selected G2/97 systems" method_geometry: "back-corrected experimental" method_energy: "W2-F12" global_setup: job: reaction reaction_print: [] calculation: geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: "1" shortname: "1" geometry: "gmtkn55_G2RC:118" reference_value: -2.23 setup: reaction_formula: "1 g_118 -> 1 g_117 + 1 g_13" reaction_geometries: g_118: gmtkn55_G2RC:118 g_117: gmtkn55_G2RC:117 g_13: gmtkn55_G2RC:13 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn55_G2RC:40" reference_value: -2.26 setup: reaction_formula: "1 g_40 + 1 g_1 -> 1 g_104" reaction_geometries: g_40: gmtkn55_G2RC:40 g_1: gmtkn55_G2RC:1 g_104: gmtkn55_G2RC:104 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn55_G2RC:113" reference_value: -2.18 setup: reaction_formula: "1 g_113 -> 1 g_30 + 1 g_8" reaction_geometries: g_113: gmtkn55_G2RC:113 g_30: gmtkn55_G2RC:30 g_8: gmtkn55_G2RC:8 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn55_G2RC:52" reference_value: -4.10 setup: reaction_formula: "1 g_52 + 1 g_1 -> 2 g_18" reaction_geometries: g_52: gmtkn55_G2RC:52 g_1: gmtkn55_G2RC:1 g_18: gmtkn55_G2RC:18 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn55_G2RC:30" reference_value: -7.10 setup: reaction_formula: "1 g_30 + 1 g_13 -> 1 g_40 + 1 g_1" reaction_geometries: g_30: gmtkn55_G2RC:30 g_13: gmtkn55_G2RC:13 g_40: gmtkn55_G2RC:40 g_1: gmtkn55_G2RC:1 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn55_G2RC:128" reference_value: -10.70 setup: reaction_formula: "1 g_128 + 1 g_13 -> 1 g_126 + 1 g_22" reaction_geometries: g_128: gmtkn55_G2RC:128 g_13: gmtkn55_G2RC:13 g_126: gmtkn55_G2RC:126 g_22: gmtkn55_G2RC:22 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn55_G2RC:100" reference_value: -19.47 setup: reaction_formula: "1 g_100 + 1 g_13 -> 1 g_106" reaction_geometries: g_100: gmtkn55_G2RC:100 g_13: gmtkn55_G2RC:13 g_106: gmtkn55_G2RC:106 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn55_G2RC:25" reference_value: -26.97 setup: reaction_formula: "1 g_25 + 1 g_14 -> 1 g_121" reaction_geometries: g_25: gmtkn55_G2RC:25 g_14: gmtkn55_G2RC:14 g_121: gmtkn55_G2RC:121 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn55_G2RC:39" reference_value: -27.30 setup: reaction_formula: "1 g_39 + 1 g_45 -> 2 g_51" reaction_geometries: g_39: gmtkn55_G2RC:39 g_45: gmtkn55_G2RC:45 g_51: gmtkn55_G2RC:51 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "10" shortname: "10" geometry: "gmtkn55_G2RC:58" reference_value: -27.15 setup: reaction_formula: "1 g_58 + 1 g_59 -> 1 g_57 + 1 g_60" reaction_geometries: g_58: gmtkn55_G2RC:58 g_59: gmtkn55_G2RC:59 g_57: gmtkn55_G2RC:57 g_60: gmtkn55_G2RC:60 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "11" shortname: "11" geometry: "gmtkn55_G2RC:67" reference_value: -24.89 setup: reaction_formula: "1 g_67 + 1 g_61 -> 1 g_66 + 1 g_62" reaction_geometries: g_67: gmtkn55_G2RC:67 g_61: gmtkn55_G2RC:61 g_66: gmtkn55_G2RC:66 g_62: gmtkn55_G2RC:62 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "12" shortname: "12" geometry: "gmtkn55_G2RC:32" reference_value: -29.46 setup: reaction_formula: "1 g_32 + 1 g_1 -> 1 g_33" reaction_geometries: g_32: gmtkn55_G2RC:32 g_1: gmtkn55_G2RC:1 g_33: gmtkn55_G2RC:33 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "13" shortname: "13" geometry: "gmtkn55_G2RC:25" reference_value: -32.71 setup: reaction_formula: "1 g_25 + 1 g_26 -> 1 g_88" reaction_geometries: g_25: gmtkn55_G2RC:25 g_26: gmtkn55_G2RC:26 g_88: gmtkn55_G2RC:88 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "14" shortname: "14" geometry: "gmtkn55_G2RC:47" reference_value: -36.32 setup: reaction_formula: "1 g_47 + 3 g_1 -> 1 g_18 + 1 g_13" reaction_geometries: g_47: gmtkn55_G2RC:47 g_1: gmtkn55_G2RC:1 g_18: gmtkn55_G2RC:18 g_13: gmtkn55_G2RC:13 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "15" shortname: "15" geometry: "gmtkn55_G2RC:34" reference_value: -39.43 setup: reaction_formula: "1 g_34 + 3 g_1 -> 2 g_11" reaction_geometries: g_34: gmtkn55_G2RC:34 g_1: gmtkn55_G2RC:1 g_11: gmtkn55_G2RC:11 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "16" shortname: "16" geometry: "gmtkn55_G2RC:8" reference_value: -48.52 setup: reaction_formula: "1 g_8 + 2 g_45 -> 1 g_97 + 2 g_22" reaction_geometries: g_8: gmtkn55_G2RC:8 g_45: gmtkn55_G2RC:45 g_97: gmtkn55_G2RC:97 g_22: gmtkn55_G2RC:22 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "17" shortname: "17" geometry: "gmtkn55_G2RC:25" reference_value: -49.20 setup: reaction_formula: "1 g_25 + 1 g_1 -> 1 g_26" reaction_geometries: g_25: gmtkn55_G2RC:25 g_1: gmtkn55_G2RC:1 g_26: gmtkn55_G2RC:26 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "18" shortname: "18" geometry: "gmtkn55_G2RC:56" reference_value: -61.67 setup: reaction_formula: "1 g_56 + 3 g_1 -> 1 g_21 + 2 g_13" reaction_geometries: g_56: gmtkn55_G2RC:56 g_1: gmtkn55_G2RC:1 g_21: gmtkn55_G2RC:21 g_13: gmtkn55_G2RC:13 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "19" shortname: "19" geometry: "gmtkn55_G2RC:30" reference_value: -65.15 setup: reaction_formula: "1 g_30 + 3 g_1 -> 1 g_13 + 1 g_8" reaction_geometries: g_30: gmtkn55_G2RC:30 g_1: gmtkn55_G2RC:1 g_13: gmtkn55_G2RC:13 g_8: gmtkn55_G2RC:8 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "20" shortname: "20" geometry: "gmtkn55_G2RC:73" reference_value: -68.90 setup: reaction_formula: "1 g_73 + 1 g_1 -> 1 g_39 + 1 g_13" reaction_geometries: g_73: gmtkn55_G2RC:73 g_1: gmtkn55_G2RC:1 g_39: gmtkn55_G2RC:39 g_13: gmtkn55_G2RC:13 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "21" shortname: "21" geometry: "gmtkn55_G2RC:68" reference_value: -81.21 setup: reaction_formula: "1 g_68 + 1 g_1 -> 1 g_34 + 1 g_13" reaction_geometries: g_68: gmtkn55_G2RC:68 g_1: gmtkn55_G2RC:1 g_34: gmtkn55_G2RC:34 g_13: gmtkn55_G2RC:13 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "22" shortname: "22" geometry: "gmtkn55_G2RC:26" reference_value: -109.11 setup: reaction_formula: "1 g_26 + 1 g_6 -> 1 g_82" reaction_geometries: g_26: gmtkn55_G2RC:26 g_6: gmtkn55_G2RC:6 g_82: gmtkn55_G2RC:82 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "23" shortname: "23" geometry: "gmtkn55_G2RC:1" reference_value: -135.40 setup: reaction_formula: "1 g_1 + 1 g_39 -> 2 g_14" reaction_geometries: g_1: gmtkn55_G2RC:1 g_39: gmtkn55_G2RC:39 g_14: gmtkn55_G2RC:14 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "24" shortname: "24" geometry: "gmtkn55_G2RC:25" reference_value: -154.04 setup: reaction_formula: "3 g_25 -> 1 g_94" reaction_geometries: g_25: gmtkn55_G2RC:25 g_94: gmtkn55_G2RC:94 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "25" shortname: "25" geometry: "gmtkn55_G2RC:23" reference_value: -216.11 setup: reaction_formula: "1 g_23 + 1 g_39 -> 2 g_24" reaction_geometries: g_23: gmtkn55_G2RC:23 g_39: gmtkn55_G2RC:39 g_24: gmtkn55_G2RC:24 tags: ""