--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN55_INV24 references: "10.1139/cjc-2016-0290": "L. Goerigk, R. Sharma, Can. J. Chem., 2016, 94, 1133-1143." text: "Inversion/racemisation barrier heights" method_geometry: "" method_energy: "Mix of W2-F12 and DLPNO-CCSD(T)/CBS(def2-TZVPP,def2-QZVPP)" global_setup: job: reaction reaction_print: [] calculation: geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: "1" shortname: "1" geometry: "gmtkn55_INV24:H2O" reference_value: 31.7 setup: reaction_formula: "1 g_H2O -> 1 g_H2O_TS" reaction_geometries: g_H2O: gmtkn55_INV24:H2O g_H2O_TS: gmtkn55_INV24:H2O_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn55_INV24:H2S" reference_value: 69.3 setup: reaction_formula: "1 g_H2S -> 1 g_H2S_TS" reaction_geometries: g_H2S: gmtkn55_INV24:H2S g_H2S_TS: gmtkn55_INV24:H2S_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn55_INV24:SO2" reference_value: 60.6 setup: reaction_formula: "1 g_SO2 -> 1 g_SO2_TS" reaction_geometries: g_SO2: gmtkn55_INV24:SO2 g_SO2_TS: gmtkn55_INV24:SO2_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn55_INV24:Ether" reference_value: 37.0 setup: reaction_formula: "1 g_Ether -> 1 g_Ether_TS" reaction_geometries: g_Ether: gmtkn55_INV24:Ether g_Ether_TS: gmtkn55_INV24:Ether_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn55_INV24:Thioether" reference_value: 74.2 setup: reaction_formula: "1 g_Thioether -> 1 g_Thioether_TS" reaction_geometries: g_Thioether: gmtkn55_INV24:Thioether g_Thioether_TS: gmtkn55_INV24:Thioether_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn55_INV24:NMe3" reference_value: 9.7 setup: reaction_formula: "1 g_NMe3 -> 1 g_NMe3_TS" reaction_geometries: g_NMe3: gmtkn55_INV24:NMe3 g_NMe3_TS: gmtkn55_INV24:NMe3_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn55_INV24:NCl3" reference_value: 18.9 setup: reaction_formula: "1 g_NCl3 -> 1 g_NCl3_TS" reaction_geometries: g_NCl3: gmtkn55_INV24:NCl3 g_NCl3_TS: gmtkn55_INV24:NCl3_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn55_INV24:PMe3" reference_value: 43.2 setup: reaction_formula: "1 g_PMe3 -> 1 g_PMe3_TS" reaction_geometries: g_PMe3: gmtkn55_INV24:PMe3 g_PMe3_TS: gmtkn55_INV24:PMe3_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn55_INV24:PCl3" reference_value: 79.7 setup: reaction_formula: "1 g_PCl3 -> 1 g_PCl3_TS" reaction_geometries: g_PCl3: gmtkn55_INV24:PCl3 g_PCl3_TS: gmtkn55_INV24:PCl3_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "10" shortname: "10" geometry: "gmtkn55_INV24:PH2Ph" reference_value: 31.2 setup: reaction_formula: "1 g_PH2Ph -> 1 g_PH2Ph_TS" reaction_geometries: g_PH2Ph: gmtkn55_INV24:PH2Ph g_PH2Ph_TS: gmtkn55_INV24:PH2Ph_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "11" shortname: "11" geometry: "gmtkn55_INV24:PPh3" reference_value: 29.3 setup: reaction_formula: "1 g_PPh3 -> 1 g_PPh3_TS" reaction_geometries: g_PPh3: gmtkn55_INV24:PPh3 g_PPh3_TS: gmtkn55_INV24:PPh3_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "12" shortname: "12" geometry: "gmtkn55_INV24:Dibenzocycloheptene" reference_value: 10.3 setup: reaction_formula: "1 g_Dibenzocycloheptene -> 1 g_Dibenzocycloheptene_TS" reaction_geometries: g_Dibenzocycloheptene: gmtkn55_INV24:Dibenzocycloheptene g_Dibenzocycloheptene_TS: gmtkn55_INV24:Dibenzocycloheptene_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "13" shortname: "13" geometry: "gmtkn55_INV24:Tetrahelicene" reference_value: 4.5 setup: reaction_formula: "1 g_Tetrahelicene -> 1 g_Tetrahelicene_TS" reaction_geometries: g_Tetrahelicene: gmtkn55_INV24:Tetrahelicene g_Tetrahelicene_TS: gmtkn55_INV24:Tetrahelicene_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "14" shortname: "14" geometry: "gmtkn55_INV24:Pentahelicene" reference_value: 24.7 setup: reaction_formula: "1 g_Pentahelicene -> 1 g_Pentahelicene_TS" reaction_geometries: g_Pentahelicene: gmtkn55_INV24:Pentahelicene g_Pentahelicene_TS: gmtkn55_INV24:Pentahelicene_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "15" shortname: "15" geometry: "gmtkn55_INV24:Hexahelicene" reference_value: 37.6 setup: reaction_formula: "1 g_Hexahelicene -> 1 g_Hexahelicene_TS" reaction_geometries: g_Hexahelicene: gmtkn55_INV24:Hexahelicene g_Hexahelicene_TS: gmtkn55_INV24:Hexahelicene_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "16" shortname: "16" geometry: "gmtkn55_INV24:Dibenzocarbazole" reference_value: 4.1 setup: reaction_formula: "1 g_Dibenzocarbazole -> 1 g_Dibenzocarbazole_TS" reaction_geometries: g_Dibenzocarbazole: gmtkn55_INV24:Dibenzocarbazole g_Dibenzocarbazole_TS: gmtkn55_INV24:Dibenzocarbazole_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "17" shortname: "17" geometry: "gmtkn55_INV24:Methinecyanine" reference_value: 13.1 setup: reaction_formula: "1 g_Methinecyanine -> 1 g_Methinecyanine_TS" reaction_geometries: g_Methinecyanine: gmtkn55_INV24:Methinecyanine g_Methinecyanine_TS: gmtkn55_INV24:Methinecyanine_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "18" shortname: "18" geometry: "gmtkn55_INV24:Corannulene" reference_value: 11.2 setup: reaction_formula: "1 g_Corannulene -> 1 g_Corannulene_TS" reaction_geometries: g_Corannulene: gmtkn55_INV24:Corannulene g_Corannulene_TS: gmtkn55_INV24:Corannulene_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "19" shortname: "19" geometry: "gmtkn55_INV24:BN_Corannulene" reference_value: 6.2 setup: reaction_formula: "1 g_BN_Corannulene -> 1 g_BN_Corannulene_TS" reaction_geometries: g_BN_Corannulene: gmtkn55_INV24:BN_Corannulene g_BN_Corannulene_TS: gmtkn55_INV24:BN_Corannulene_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "20" shortname: "20" geometry: "gmtkn55_INV24:Sumanene" reference_value: 21.3 setup: reaction_formula: "1 g_Sumanene -> 1 g_Sumanene_TS" reaction_geometries: g_Sumanene: gmtkn55_INV24:Sumanene g_Sumanene_TS: gmtkn55_INV24:Sumanene_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "21" shortname: "21" geometry: "gmtkn55_INV24:Triazasumanene" reference_value: 42.3 setup: reaction_formula: "1 g_Triazasumanene -> 1 g_Triazasumanene_TS" reaction_geometries: g_Triazasumanene: gmtkn55_INV24:Triazasumanene g_Triazasumanene_TS: gmtkn55_INV24:Triazasumanene_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "22" shortname: "22" geometry: "gmtkn55_INV24:BN_Sumanene" reference_value: 27.2 setup: reaction_formula: "1 g_BN_Sumanene -> 1 g_BN_Sumanene_TS" reaction_geometries: g_BN_Sumanene: gmtkn55_INV24:BN_Sumanene g_BN_Sumanene_TS: gmtkn55_INV24:BN_Sumanene_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "23" shortname: "23" geometry: "gmtkn55_INV24:Tetrabenzopyracylene" reference_value: 8.4 setup: reaction_formula: "1 g_Tetrabenzopyracylene -> 1 g_Tetrabenzopyracylene_TS" reaction_geometries: g_Tetrabenzopyracylene: gmtkn55_INV24:Tetrabenzopyracylene g_Tetrabenzopyracylene_TS: gmtkn55_INV24:Tetrabenzopyracylene_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "24" shortname: "24" geometry: "gmtkn55_INV24:Triindenotriphenylene" reference_value: 68.6 setup: reaction_formula: "1 g_Triindenotriphenylene -> 1 g_Triindenotriphenylene_TS" reaction_geometries: g_Triindenotriphenylene: gmtkn55_INV24:Triindenotriphenylene g_Triindenotriphenylene_TS: gmtkn55_INV24:Triindenotriphenylene_TS tags: ""