--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN55_BH76RC 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 the BH76" method_geometry: "" 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_BH76:h" reference_value: -64.91 setup: reaction_formula: "1 g_h + 1 g_n2o -> 1 g_oh + 1 g_n2" reaction_geometries: g_h: gmtkn55_BH76:h g_n2o: gmtkn55_BH76:n2o g_oh: gmtkn55_BH76:oh g_n2: gmtkn55_BH76:n2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn55_BH76:h" reference_value: -26.32 setup: reaction_formula: "1 g_h + 1 g_ch3f -> 1 g_hf + 1 g_ch3" reaction_geometries: g_h: gmtkn55_BH76:h g_ch3f: gmtkn55_BH76:ch3f g_hf: gmtkn55_BH76:hf g_ch3: gmtkn55_BH76:ch3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn55_BH76:h" reference_value: -103.28 setup: reaction_formula: "1 g_h + 1 g_f2 -> 1 g_hf + 1 g_f" reaction_geometries: g_h: gmtkn55_BH76:h g_f2: gmtkn55_BH76:f2 g_hf: gmtkn55_BH76:hf g_f: gmtkn55_BH76:f tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn55_BH76:ch3" reference_value: -52.64 setup: reaction_formula: "1 g_ch3 + 1 g_clf -> 1 g_ch3f + 1 g_cl" reaction_geometries: g_ch3: gmtkn55_BH76:ch3 g_clf: gmtkn55_BH76:clf g_ch3f: gmtkn55_BH76:ch3f g_cl: gmtkn55_BH76:cl tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn55_BH76:f-" reference_value: -32.16 setup: reaction_formula: "1 g_f- + 1 g_ch3cl -> 1 g_cl- + 1 g_ch3f" reaction_geometries: g_f-: gmtkn55_BH76:f- g_ch3cl: gmtkn55_BH76:ch3cl g_cl-: gmtkn55_BH76:cl- g_ch3f: gmtkn55_BH76:ch3f tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn55_BH76:fch3clcomp1" reference_value: -26.12 setup: reaction_formula: "1 g_fch3clcomp1 -> 1 g_fch3clcomp2" reaction_geometries: g_fch3clcomp1: gmtkn55_BH76:fch3clcomp1 g_fch3clcomp2: gmtkn55_BH76:fch3clcomp2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn55_BH76:oh-" reference_value: -20.32 setup: reaction_formula: "1 g_oh- + 1 g_ch3f -> 1 g_ch3oh + 1 g_f-" reaction_geometries: g_oh-: gmtkn55_BH76:oh- g_ch3f: gmtkn55_BH76:ch3f g_ch3oh: gmtkn55_BH76:ch3oh g_f-: gmtkn55_BH76:f- tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn55_BH76:hoch3fcomp2" reference_value: -36.71 setup: reaction_formula: "1 g_hoch3fcomp2 -> 1 g_hoch3fcomp1" reaction_geometries: g_hoch3fcomp2: gmtkn55_BH76:hoch3fcomp2 g_hoch3fcomp1: gmtkn55_BH76:hoch3fcomp1 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn55_BH76:h" reference_value: 3.69 setup: reaction_formula: "1 g_h + 1 g_n2 -> 1 g_hn2" reaction_geometries: g_h: gmtkn55_BH76:h g_n2: gmtkn55_BH76:n2 g_hn2: gmtkn55_BH76:hn2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "10" shortname: "10" geometry: "gmtkn55_BH76:h" reference_value: -19.55 setup: reaction_formula: "1 g_h + 1 g_co -> 1 g_hco" reaction_geometries: g_h: gmtkn55_BH76:h g_co: gmtkn55_BH76:co g_hco: gmtkn55_BH76:hco tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "11" shortname: "11" geometry: "gmtkn55_BH76:h" reference_value: -40.02 setup: reaction_formula: "1 g_h + 1 g_c2h4 -> 1 g_c2h5" reaction_geometries: g_h: gmtkn55_BH76:h g_c2h4: gmtkn55_BH76:c2h4 g_c2h5: gmtkn55_BH76:c2h5 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "12" shortname: "12" geometry: "gmtkn55_BH76:ch3" reference_value: -26.56 setup: reaction_formula: "1 g_ch3 + 1 g_c2h4 -> 1 g_c3h7" reaction_geometries: g_ch3: gmtkn55_BH76:ch3 g_c2h4: gmtkn55_BH76:c2h4 g_c3h7: gmtkn55_BH76:c3h7 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "13" shortname: "13" geometry: "gmtkn55_BH76:hnc" reference_value: -15.06 setup: reaction_formula: "1 g_hnc -> 1 g_hcn" reaction_geometries: g_hnc: gmtkn55_BH76:hnc g_hcn: gmtkn55_BH76:hcn tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "14" shortname: "14" geometry: "gmtkn55_BH76:h" reference_value: -1.9 setup: reaction_formula: "1 g_h + 1 g_hcl -> 1 g_H2 + 1 g_cl" reaction_geometries: g_h: gmtkn55_BH76:h g_hcl: gmtkn55_BH76:hcl g_H2: gmtkn55_BH76:H2 g_cl: gmtkn55_BH76:cl tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "15" shortname: "15" geometry: "gmtkn55_BH76:oh" reference_value: -16.39 setup: reaction_formula: "1 g_oh + 1 g_H2 -> 1 g_H2O + 1 g_h" reaction_geometries: g_oh: gmtkn55_BH76:oh g_H2: gmtkn55_BH76:H2 g_H2O: gmtkn55_BH76:H2O g_h: gmtkn55_BH76:h tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "16" shortname: "16" geometry: "gmtkn55_BH76:ch3" reference_value: -3.11 setup: reaction_formula: "1 g_ch3 + 1 g_H2 -> 1 g_CH4 + 1 g_h" reaction_geometries: g_ch3: gmtkn55_BH76:ch3 g_H2: gmtkn55_BH76:H2 g_CH4: gmtkn55_BH76:CH4 g_h: gmtkn55_BH76:h tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "17" shortname: "17" geometry: "gmtkn55_BH76:oh" reference_value: -13.28 setup: reaction_formula: "1 g_oh + 1 g_CH4 -> 1 g_H2O + 1 g_ch3" reaction_geometries: g_oh: gmtkn55_BH76:oh g_CH4: gmtkn55_BH76:CH4 g_H2O: gmtkn55_BH76:H2O g_ch3: gmtkn55_BH76:ch3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "18" shortname: "18" geometry: "gmtkn55_BH76:oh" reference_value: -10.32 setup: reaction_formula: "1 g_oh + 1 g_NH3 -> 1 g_H2O + 1 g_NH2" reaction_geometries: g_oh: gmtkn55_BH76:oh g_NH3: gmtkn55_BH76:NH3 g_H2O: gmtkn55_BH76:H2O g_NH2: gmtkn55_BH76:NH2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "19" shortname: "19" geometry: "gmtkn55_BH76:hcl" reference_value: -5.01 setup: reaction_formula: "1 g_hcl + 1 g_ch3 -> 1 g_cl + 1 g_CH4" reaction_geometries: g_hcl: gmtkn55_BH76:hcl g_ch3: gmtkn55_BH76:ch3 g_cl: gmtkn55_BH76:cl g_CH4: gmtkn55_BH76:CH4 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "20" shortname: "20" geometry: "gmtkn55_BH76:oh" reference_value: -16.84 setup: reaction_formula: "1 g_oh + 1 g_C2H6 -> 1 g_H2O + 1 g_C2H5" reaction_geometries: g_oh: gmtkn55_BH76:oh g_C2H6: gmtkn55_BH76:C2H6 g_H2O: gmtkn55_BH76:H2O g_C2H5: gmtkn55_BH76:C2H5 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "21" shortname: "21" geometry: "gmtkn55_BH76:f" reference_value: -32.22 setup: reaction_formula: "1 g_f + 1 g_H2 -> 1 g_hf + 1 g_h" reaction_geometries: g_f: gmtkn55_BH76:f g_H2: gmtkn55_BH76:H2 g_hf: gmtkn55_BH76:hf g_h: gmtkn55_BH76:h tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "22" shortname: "22" geometry: "gmtkn55_BH76:O" reference_value: 5.44 setup: reaction_formula: "1 g_O + 1 g_CH4 -> 1 g_oh + 1 g_ch3" reaction_geometries: g_O: gmtkn55_BH76:O g_CH4: gmtkn55_BH76:CH4 g_oh: gmtkn55_BH76:oh g_ch3: gmtkn55_BH76:ch3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "23" shortname: "23" geometry: "gmtkn55_BH76:h" reference_value: -21.74 setup: reaction_formula: "1 g_h + 1 g_PH3 -> 1 g_H2 + 1 g_PH2" reaction_geometries: g_h: gmtkn55_BH76:h g_PH3: gmtkn55_BH76:PH3 g_H2: gmtkn55_BH76:H2 g_PH2: gmtkn55_BH76:PH2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "24" shortname: "24" geometry: "gmtkn55_BH76:h" reference_value: -2.32 setup: reaction_formula: "1 g_h + 1 g_oh -> 1 g_H2 + 1 g_O" reaction_geometries: g_h: gmtkn55_BH76:h g_oh: gmtkn55_BH76:oh g_H2: gmtkn55_BH76:H2 g_O: gmtkn55_BH76:O tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "25" shortname: "25" geometry: "gmtkn55_BH76:h" reference_value: -13.26 setup: reaction_formula: "1 g_h + 1 g_H2S -> 1 g_H2 + 1 g_HS" reaction_geometries: g_h: gmtkn55_BH76:h g_H2S: gmtkn55_BH76:H2S g_H2: gmtkn55_BH76:H2 g_HS: gmtkn55_BH76:HS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "26" shortname: "26" geometry: "gmtkn55_BH76:O" reference_value: 0.42 setup: reaction_formula: "1 g_O + 1 g_hcl -> 1 g_oh + 1 g_cl" reaction_geometries: g_O: gmtkn55_BH76:O g_hcl: gmtkn55_BH76:hcl g_oh: gmtkn55_BH76:oh g_cl: gmtkn55_BH76:cl tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "27" shortname: "27" geometry: "gmtkn55_BH76:NH2" reference_value: -13.12 setup: reaction_formula: "1 g_NH2 + 1 g_ch3 -> 1 g_NH + 1 g_CH4" reaction_geometries: g_NH2: gmtkn55_BH76:NH2 g_ch3: gmtkn55_BH76:ch3 g_NH: gmtkn55_BH76:NH g_CH4: gmtkn55_BH76:CH4 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "28" shortname: "28" geometry: "gmtkn55_BH76:NH2" reference_value: -9.56 setup: reaction_formula: "1 g_NH2 + 1 g_C2H5 -> 1 g_NH + 1 g_C2H6" reaction_geometries: g_NH2: gmtkn55_BH76:NH2 g_C2H5: gmtkn55_BH76:C2H5 g_NH: gmtkn55_BH76:NH g_C2H6: gmtkn55_BH76:C2H6 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "29" shortname: "29" geometry: "gmtkn55_BH76:C2H6" reference_value: -6.52 setup: reaction_formula: "1 g_C2H6 + 1 g_NH2 -> 1 g_C2H5 + 1 g_NH3" reaction_geometries: g_C2H6: gmtkn55_BH76:C2H6 g_NH2: gmtkn55_BH76:NH2 g_C2H5: gmtkn55_BH76:C2H5 g_NH3: gmtkn55_BH76:NH3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "30" shortname: "30" geometry: "gmtkn55_BH76:NH2" reference_value: -2.96 setup: reaction_formula: "1 g_NH2 + 1 g_CH4 -> 1 g_NH3 + 1 g_ch3" reaction_geometries: g_NH2: gmtkn55_BH76:NH2 g_CH4: gmtkn55_BH76:CH4 g_NH3: gmtkn55_BH76:NH3 g_ch3: gmtkn55_BH76:ch3 tags: ""