--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Reference method #=============================================================================== # See the paper #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN_DC9 references: "10.1021/ct900489g": "Goerigk, L.; Grimme S. J. Chem. Theory Comput. 2010, 6, 107-126." text: "nine difficult cases for DFT" global_setup: job: reaction reaction_print: [] calculation: geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: "1" shortname: "1" geometry: "gmtkn_DC9:ISO_E36" reference_value: -1.0 setup: reaction_formula: "1 g_ISO_P36 -> 1 g_ISO_E36" reaction_geometries: g_ISO_E36: gmtkn_DC9:ISO_E36 g_ISO_P36: gmtkn_DC9:ISO_P36 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn_DC9:c20cage" reference_value: -13.3 setup: reaction_formula: "1 g_c20cage -> 1 g_c20bowl" reaction_geometries: g_c20cage: gmtkn_DC9:c20cage g_c20bowl: gmtkn_DC9:c20bowl tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn_DC9:heptatriyne" reference_value: -14.3 setup: reaction_formula: "1 g_heptahexaene -> 1 g_heptatriyne" reaction_geometries: g_heptatriyne: gmtkn_DC9:heptatriyne g_heptahexaene: gmtkn_DC9:heptahexaene tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn_DC9:tmethen" reference_value: -19.2 setup: reaction_formula: "2 g_tmethen -> 1 g_omcb" reaction_geometries: g_tmethen: gmtkn_DC9:tmethen g_omcb: gmtkn_DC9:omcb tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn_DC9:ISO_E35" reference_value: -19.5 setup: reaction_formula: "1 g_ISO_P35 -> 1 g_ISO_E35" reaction_geometries: g_ISO_E35: gmtkn_DC9:ISO_E35 g_ISO_P35: gmtkn_DC9:ISO_P35 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn_DC9:carbooxo2" reference_value: -26.9 setup: reaction_formula: "1 g_carbooxo2 -> 1 g_carbooxo1" reaction_geometries: g_carbooxo2: gmtkn_DC9:carbooxo2 g_carbooxo1: gmtkn_DC9:carbooxo1 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn_DC9:ethen" reference_value: -38.1 setup: reaction_formula: "1 g_ethen + 1 g_ch2n2 -> 1 g_13dip" reaction_geometries: g_ethen: gmtkn_DC9:ethen g_ch2n2: gmtkn_DC9:ch2n2 g_13dip: gmtkn_DC9:13dip tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn_DC9:be4" reference_value: -88.4 setup: reaction_formula: "4 g_be -> 1 g_be4" reaction_geometries: g_be4: gmtkn_DC9:be4 g_be: gmtkn_DC9:be tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn_DC9:s2" reference_value: -101.0 setup: reaction_formula: "4 g_s2 -> 1 g_s8" reaction_geometries: g_s2: gmtkn_DC9:s2 g_s8: gmtkn_DC9:s8 tags: ""