--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Reference method #=============================================================================== # See the paper #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN30_BHPERI references: "10.1021/ct900489g": "Goerigk, L.; Grimme S. J. Chem. Theory Comput. 2010, 6, 107-126." text: "barrier heights of pericyclic reactions" global_setup: job: reaction reaction_print: [] calculation: geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: "1" shortname: "1" geometry: "gmtkn30_BHPERI:Cyclobutene" reference_value: 35.34 setup: reaction_formula: "1 g_Cyclobutene -> 1 g_TS1" reaction_geometries: g_Cyclobutene: gmtkn30_BHPERI:Cyclobutene g_TS1: gmtkn30_BHPERI:TS1 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn30_BHPERI:cis-1,3,5-Hexatriene" reference_value: 30.92 setup: reaction_formula: "1 g_cis-1,3,5-Hexatriene -> 1 g_TS2" reaction_geometries: g_cis-1,3,5-Hexatriene: gmtkn30_BHPERI:cis-1,3,5-Hexatriene g_TS2: gmtkn30_BHPERI:TS2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn30_BHPERI:ortho-xylylene" reference_value: 28.30 setup: reaction_formula: "1 g_ortho-xylylene -> 1 g_TS3" reaction_geometries: g_ortho-xylylene: gmtkn30_BHPERI:ortho-xylylene g_TS3: gmtkn30_BHPERI:TS3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn30_BHPERI:1,3-Pentadiene" reference_value: 39.56 setup: reaction_formula: "1 g_1,3-Pentadiene -> 1 g_TS4" reaction_geometries: g_1,3-Pentadiene: gmtkn30_BHPERI:1,3-Pentadiene g_TS4: gmtkn30_BHPERI:TS4 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn30_BHPERI:1,3-Cyclopentadiene" reference_value: 28.18 setup: reaction_formula: "1 g_1,3-Cyclopentadiene -> 1 g_TS5" reaction_geometries: g_1,3-Cyclopentadiene: gmtkn30_BHPERI:1,3-Cyclopentadiene g_TS5: gmtkn30_BHPERI:TS5 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn30_BHPERI:1,5-Hexadiene" reference_value: 35.64 setup: reaction_formula: "1 g_1,5-Hexadiene -> 1 g_TS6" reaction_geometries: g_1,5-Hexadiene: gmtkn30_BHPERI:1,5-Hexadiene g_TS6: gmtkn30_BHPERI:TS6 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn30_BHPERI:1,3-Butadiene" reference_value: 22.14 setup: reaction_formula: "1 g_1,3-Butadiene + 1 g_Ethylene -> 1 g_TS7" reaction_geometries: g_1,3-Butadiene: gmtkn30_BHPERI:1,3-Butadiene g_Ethylene: gmtkn30_BHPERI:Ethylene g_TS7: gmtkn30_BHPERI:TS7 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn30_BHPERI:1,3-Cyclopentadiene" reference_value: 18.26 setup: reaction_formula: "1 g_1,3-Cyclopentadiene + 1 g_Ethylene -> 1 g_TS8" reaction_geometries: g_1,3-Cyclopentadiene: gmtkn30_BHPERI:1,3-Cyclopentadiene g_Ethylene: gmtkn30_BHPERI:Ethylene g_TS8: gmtkn30_BHPERI:TS8 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn30_BHPERI:1,3-Cyclopentadiene" reference_value: 9.80 setup: reaction_formula: "2 g_1,3-Cyclopentadiene -> 1 g_TS11" reaction_geometries: g_1,3-Cyclopentadiene: gmtkn30_BHPERI:1,3-Cyclopentadiene g_TS11: gmtkn30_BHPERI:TS11 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "10" shortname: "10" geometry: "gmtkn30_BHPERI:Cis-triscyclopropacyclohexane" reference_value: 23.55 setup: reaction_formula: "1 g_Cis-triscyclopropacyclohexane -> 1 g_TS9" reaction_geometries: g_Cis-triscyclopropacyclohexane: gmtkn30_BHPERI:Cis-triscyclopropacyclohexane g_TS9: gmtkn30_BHPERI:TS9 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "11" shortname: "11" geometry: "gmtkn30_BHPERI:13r_1" reference_value: 26.3 setup: reaction_formula: "1 g_13r_1 + 1 g_13_c2h4 -> 1 g_13ts_1a" reaction_geometries: g_13r_1: gmtkn30_BHPERI:13r_1 g_13_c2h4: gmtkn30_BHPERI:13_c2h4 g_13ts_1a: gmtkn30_BHPERI:13ts_1a tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "12" shortname: "12" geometry: "gmtkn30_BHPERI:13r_2" reference_value: 18.1 setup: reaction_formula: "1 g_13r_2 + 1 g_13_c2h4 -> 1 g_13ts_2a" reaction_geometries: g_13r_2: gmtkn30_BHPERI:13r_2 g_13_c2h4: gmtkn30_BHPERI:13_c2h4 g_13ts_2a: gmtkn30_BHPERI:13ts_2a tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "13" shortname: "13" geometry: "gmtkn30_BHPERI:13r_3" reference_value: 12.2 setup: reaction_formula: "1 g_13r_3 + 1 g_13_c2h4 -> 1 g_13ts_3a" reaction_geometries: g_13r_3: gmtkn30_BHPERI:13r_3 g_13_c2h4: gmtkn30_BHPERI:13_c2h4 g_13ts_3a: gmtkn30_BHPERI:13ts_3a tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "14" shortname: "14" geometry: "gmtkn30_BHPERI:13r_4" reference_value: 11.1 setup: reaction_formula: "1 g_13r_4 + 1 g_13_c2h4 -> 1 g_13ts_4a" reaction_geometries: g_13r_4: gmtkn30_BHPERI:13r_4 g_13_c2h4: gmtkn30_BHPERI:13_c2h4 g_13ts_4a: gmtkn30_BHPERI:13ts_4a tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "15" shortname: "15" geometry: "gmtkn30_BHPERI:13r_5" reference_value: 5.3 setup: reaction_formula: "1 g_13r_5 + 1 g_13_c2h4 -> 1 g_13ts_5a" reaction_geometries: g_13r_5: gmtkn30_BHPERI:13r_5 g_13_c2h4: gmtkn30_BHPERI:13_c2h4 g_13ts_5a: gmtkn30_BHPERI:13ts_5a tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "16" shortname: "16" geometry: "gmtkn30_BHPERI:13r_6" reference_value: 4.0 setup: reaction_formula: "1 g_13r_6 + 1 g_13_c2h4 -> 1 g_13ts_6a" reaction_geometries: g_13r_6: gmtkn30_BHPERI:13r_6 g_13_c2h4: gmtkn30_BHPERI:13_c2h4 g_13ts_6a: gmtkn30_BHPERI:13ts_6a tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "17" shortname: "17" geometry: "gmtkn30_BHPERI:13r_7" reference_value: 11.5 setup: reaction_formula: "1 g_13r_7 + 1 g_13_c2h4 -> 1 g_13ts_7a" reaction_geometries: g_13r_7: gmtkn30_BHPERI:13r_7 g_13_c2h4: gmtkn30_BHPERI:13_c2h4 g_13ts_7a: gmtkn30_BHPERI:13ts_7a tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "18" shortname: "18" geometry: "gmtkn30_BHPERI:13r_8" reference_value: 4.0 setup: reaction_formula: "1 g_13r_8 + 1 g_13_c2h4 -> 1 g_13ts_8a" reaction_geometries: g_13r_8: gmtkn30_BHPERI:13r_8 g_13_c2h4: gmtkn30_BHPERI:13_c2h4 g_13ts_8a: gmtkn30_BHPERI:13ts_8a tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "19" shortname: "19" geometry: "gmtkn30_BHPERI:13r_9" reference_value: -1.4 setup: reaction_formula: "1 g_13r_9 + 1 g_13_c2h4 -> 1 g_13ts_9a" reaction_geometries: g_13r_9: gmtkn30_BHPERI:13r_9 g_13_c2h4: gmtkn30_BHPERI:13_c2h4 g_13ts_9a: gmtkn30_BHPERI:13ts_9a tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "20" shortname: "20" geometry: "gmtkn30_BHPERI:02r" reference_value: 14.98367 setup: reaction_formula: "1 g_02r + 1 g_00r -> 1 g_02ts" reaction_geometries: g_02r: gmtkn30_BHPERI:02r g_00r: gmtkn30_BHPERI:00r g_02ts: gmtkn30_BHPERI:02ts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "21" shortname: "21" geometry: "gmtkn30_BHPERI:03r" reference_value: 13.52973 setup: reaction_formula: "1 g_03r + 1 g_00r -> 1 g_03ts" reaction_geometries: g_03r: gmtkn30_BHPERI:03r g_00r: gmtkn30_BHPERI:00r g_03ts: gmtkn30_BHPERI:03ts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "22" shortname: "22" geometry: "gmtkn30_BHPERI:04r" reference_value: 19.80797 setup: reaction_formula: "1 g_04r + 1 g_00r -> 1 g_04ts" reaction_geometries: g_04r: gmtkn30_BHPERI:04r g_00r: gmtkn30_BHPERI:00r g_04ts: gmtkn30_BHPERI:04ts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "23" shortname: "23" geometry: "gmtkn30_BHPERI:05r" reference_value: 25.35452 setup: reaction_formula: "1 g_05r + 1 g_00r -> 1 g_06ts" reaction_geometries: g_05r: gmtkn30_BHPERI:05r g_00r: gmtkn30_BHPERI:00r g_06ts: gmtkn30_BHPERI:06ts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "24" shortname: "24" geometry: "gmtkn30_BHPERI:07r" reference_value: 18.10114 setup: reaction_formula: "1 g_07r + 1 g_00r -> 1 g_07ts" reaction_geometries: g_07r: gmtkn30_BHPERI:07r g_00r: gmtkn30_BHPERI:00r g_07ts: gmtkn30_BHPERI:07ts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "25" shortname: "25" geometry: "gmtkn30_BHPERI:07r" reference_value: 18.19276 setup: reaction_formula: "1 g_07r + 1 g_00r -> 1 g_08ts" reaction_geometries: g_07r: gmtkn30_BHPERI:07r g_00r: gmtkn30_BHPERI:00r g_08ts: gmtkn30_BHPERI:08ts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "26" shortname: "26" geometry: "gmtkn30_BHPERI:09r" reference_value: 28.07415 setup: reaction_formula: "1 g_09r + 1 g_00r -> 1 g_09ts" reaction_geometries: g_09r: gmtkn30_BHPERI:09r g_00r: gmtkn30_BHPERI:00r g_09ts: gmtkn30_BHPERI:09ts tags: ""