--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Reference method #=============================================================================== # See the paper #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN_BH76RC references: "10.1021/jp049908s": "Zhao, Y.; Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 2715-2719" "10.1021/jp045141s": "Zhao, Y.; González-García, N.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 2012-2018." text: "reaction energies of the BH76 set" global_setup: job: reaction reaction_print: [] calculation: geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: "1" shortname: "1" geometry: "gmtkn_BH76RC:h" reference_value: -65.08 setup: reaction_formula: "1 g_h + 1 g_n2o -> 1 g_oh + 1 g_n2" reaction_geometries: g_h: gmtkn_BH76RC:h g_n2o: gmtkn_BH76RC:n2o g_oh: gmtkn_BH76RC:oh g_n2: gmtkn_BH76RC:n2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn_BH76RC:h" reference_value: -26.64 setup: reaction_formula: "1 g_h + 1 g_ch3f -> 1 g_hf + 1 g_ch3" reaction_geometries: g_h: gmtkn_BH76RC:h g_ch3f: gmtkn_BH76RC:ch3f g_hf: gmtkn_BH76RC:hf g_ch3: gmtkn_BH76RC:ch3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn_BH76RC:h" reference_value: -103.91 setup: reaction_formula: "1 g_h + 1 g_f2 -> 1 g_hf + 1 g_f" reaction_geometries: g_h: gmtkn_BH76RC:h g_f2: gmtkn_BH76RC:f2 g_hf: gmtkn_BH76RC:hf g_f: gmtkn_BH76RC:f tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn_BH76RC:ch3" reference_value: -52.74 setup: reaction_formula: "1 g_ch3 + 1 g_clf -> 1 g_ch3f + 1 g_cl" reaction_geometries: g_ch3: gmtkn_BH76RC:ch3 g_clf: gmtkn_BH76RC:clf g_ch3f: gmtkn_BH76RC:ch3f g_cl: gmtkn_BH76RC:cl tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn_BH76RC:f-" reference_value: -32.65 setup: reaction_formula: "1 g_f- + 1 g_ch3cl -> 1 g_cl- + 1 g_ch3f" reaction_geometries: g_f-: gmtkn_BH76RC:f- g_ch3cl: gmtkn_BH76RC:ch3cl g_cl-: gmtkn_BH76RC:cl- g_ch3f: gmtkn_BH76RC:ch3f tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn_BH76RC:fch3clcomp1" reference_value: -26.73 setup: reaction_formula: "1 g_fch3clcomp1 -> 1 g_fch3clcomp2" reaction_geometries: g_fch3clcomp1: gmtkn_BH76RC:fch3clcomp1 g_fch3clcomp2: gmtkn_BH76RC:fch3clcomp2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn_BH76RC:oh-" reference_value: -20.11 setup: reaction_formula: "1 g_oh- + 1 g_ch3f -> 1 g_ch3oh + 1 g_f-" reaction_geometries: g_oh-: gmtkn_BH76RC:oh- g_ch3f: gmtkn_BH76RC:ch3f g_ch3oh: gmtkn_BH76RC:ch3oh g_f-: gmtkn_BH76RC:f- tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn_BH76RC:hoch3fcomp2" reference_value: -36.24 setup: reaction_formula: "1 g_hoch3fcomp2 -> 1 g_hoch3fcomp1" reaction_geometries: g_hoch3fcomp2: gmtkn_BH76RC:hoch3fcomp2 g_hoch3fcomp1: gmtkn_BH76RC:hoch3fcomp1 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn_BH76RC:h" reference_value: 3.97 setup: reaction_formula: "1 g_h + 1 g_n2 -> 1 g_hn2" reaction_geometries: g_h: gmtkn_BH76RC:h g_n2: gmtkn_BH76RC:n2 g_hn2: gmtkn_BH76RC:hn2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "10" shortname: "10" geometry: "gmtkn_BH76RC:h" reference_value: -19.51 setup: reaction_formula: "1 g_h + 1 g_co -> 1 g_hco" reaction_geometries: g_h: gmtkn_BH76RC:h g_co: gmtkn_BH76RC:co g_hco: gmtkn_BH76RC:hco tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "11" shortname: "11" geometry: "gmtkn_BH76RC:h" reference_value: -40.03 setup: reaction_formula: "1 g_h + 1 g_c2h4 -> 1 g_c2h5" reaction_geometries: g_h: gmtkn_BH76RC:h g_c2h4: gmtkn_BH76RC:c2h4 g_c2h5: gmtkn_BH76RC:c2h5 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "12" shortname: "12" geometry: "gmtkn_BH76RC:ch3" reference_value: -26.12 setup: reaction_formula: "1 g_ch3 + 1 g_c2h4 -> 1 g_c3h7" reaction_geometries: g_ch3: gmtkn_BH76RC:ch3 g_c2h4: gmtkn_BH76RC:c2h4 g_c3h7: gmtkn_BH76RC:c3h7 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "13" shortname: "13" geometry: "gmtkn_BH76RC:hnc" reference_value: -15.05 setup: reaction_formula: "1 g_hnc -> 1 g_hcn" reaction_geometries: g_hnc: gmtkn_BH76RC:hnc g_hcn: gmtkn_BH76RC:hcn tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "14" shortname: "14" geometry: "gmtkn_BH76RC:H" reference_value: -3 setup: reaction_formula: "1 g_H + 1 g_HCl -> 1 g_H2 + 1 g_Cl" reaction_geometries: g_H: gmtkn_BH76RC:H g_HCl: gmtkn_BH76RC:HCl g_H2: gmtkn_BH76RC:H2 g_Cl: gmtkn_BH76RC:Cl tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "15" shortname: "15" geometry: "gmtkn_BH76RC:OH" reference_value: -16.1 setup: reaction_formula: "1 g_OH + 1 g_H2 -> 1 g_H2O + 1 g_H" reaction_geometries: g_OH: gmtkn_BH76RC:OH g_H2: gmtkn_BH76RC:H2 g_H2O: gmtkn_BH76RC:H2O g_H: gmtkn_BH76RC:H tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "16" shortname: "16" geometry: "gmtkn_BH76RC:CH3" reference_value: -3.2 setup: reaction_formula: "1 g_CH3 + 1 g_H2 -> 1 g_CH4 + 1 g_H" reaction_geometries: g_CH3: gmtkn_BH76RC:CH3 g_H2: gmtkn_BH76RC:H2 g_CH4: gmtkn_BH76RC:CH4 g_H: gmtkn_BH76RC:H tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "17" shortname: "17" geometry: "gmtkn_BH76RC:OH" reference_value: -12.9 setup: reaction_formula: "1 g_OH + 1 g_CH4 -> 1 g_H2O + 1 g_CH3" reaction_geometries: g_OH: gmtkn_BH76RC:OH g_CH4: gmtkn_BH76RC:CH4 g_H2O: gmtkn_BH76RC:H2O g_CH3: gmtkn_BH76RC:CH3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "18" shortname: "18" geometry: "gmtkn_BH76RC:OH" reference_value: -9.5 setup: reaction_formula: "1 g_OH + 1 g_NH3 -> 1 g_H2O + 1 g_NH2" reaction_geometries: g_OH: gmtkn_BH76RC:OH g_NH3: gmtkn_BH76RC:NH3 g_H2O: gmtkn_BH76RC:H2O g_NH2: gmtkn_BH76RC:NH2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "19" shortname: "19" geometry: "gmtkn_BH76RC:HCl" reference_value: -6.2 setup: reaction_formula: "1 g_HCl + 1 g_CH3 -> 1 g_Cl + 1 g_CH4" reaction_geometries: g_HCl: gmtkn_BH76RC:HCl g_CH3: gmtkn_BH76RC:CH3 g_Cl: gmtkn_BH76RC:Cl g_CH4: gmtkn_BH76RC:CH4 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "20" shortname: "20" geometry: "gmtkn_BH76RC:OH" reference_value: -16.5 setup: reaction_formula: "1 g_OH + 1 g_C2H6 -> 1 g_H2O + 1 g_C2H5" reaction_geometries: g_OH: gmtkn_BH76RC:OH g_C2H6: gmtkn_BH76RC:C2H6 g_H2O: gmtkn_BH76RC:H2O g_C2H5: gmtkn_BH76RC:C2H5 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "21" shortname: "21" geometry: "gmtkn_BH76RC:F" reference_value: -31.6 setup: reaction_formula: "1 g_F + 1 g_H2 -> 1 g_HF + 1 g_H" reaction_geometries: g_F: gmtkn_BH76RC:F g_H2: gmtkn_BH76RC:H2 g_HF: gmtkn_BH76RC:HF g_H: gmtkn_BH76RC:H tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "22" shortname: "22" geometry: "gmtkn_BH76RC:O" reference_value: 5.6 setup: reaction_formula: "1 g_O + 1 g_CH4 -> 1 g_OH + 1 g_CH3" reaction_geometries: g_O: gmtkn_BH76RC:O g_CH4: gmtkn_BH76RC:CH4 g_OH: gmtkn_BH76RC:OH g_CH3: gmtkn_BH76RC:CH3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "23" shortname: "23" geometry: "gmtkn_BH76RC:H" reference_value: -20.1 setup: reaction_formula: "1 g_H + 1 g_PH3 -> 1 g_H2 + 1 g_PH2" reaction_geometries: g_H: gmtkn_BH76RC:H g_PH3: gmtkn_BH76RC:PH3 g_H2: gmtkn_BH76RC:H2 g_PH2: gmtkn_BH76RC:PH2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "24" shortname: "24" geometry: "gmtkn_BH76RC:H" reference_value: -2.4 setup: reaction_formula: "1 g_H + 1 g_OH -> 1 g_H2 + 1 g_O" reaction_geometries: g_H: gmtkn_BH76RC:H g_OH: gmtkn_BH76RC:OH g_H2: gmtkn_BH76RC:H2 g_O: gmtkn_BH76RC:O tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "25" shortname: "25" geometry: "gmtkn_BH76RC:H" reference_value: -13.8 setup: reaction_formula: "1 g_H + 1 g_H2S -> 1 g_H2 + 1 g_HS" reaction_geometries: g_H: gmtkn_BH76RC:H g_H2S: gmtkn_BH76RC:H2S g_H2: gmtkn_BH76RC:H2 g_HS: gmtkn_BH76RC:HS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "26" shortname: "26" geometry: "gmtkn_BH76RC:O" reference_value: -0.6 setup: reaction_formula: "1 g_O + 1 g_HCl -> 1 g_OH + 1 g_Cl" reaction_geometries: g_O: gmtkn_BH76RC:O g_HCl: gmtkn_BH76RC:HCl g_OH: gmtkn_BH76RC:OH g_Cl: gmtkn_BH76RC:Cl tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "27" shortname: "27" geometry: "gmtkn_BH76RC:NH2" reference_value: -14.4 setup: reaction_formula: "1 g_NH2 + 1 g_CH3 -> 1 g_NH + 1 g_CH4" reaction_geometries: g_NH2: gmtkn_BH76RC:NH2 g_CH3: gmtkn_BH76RC:CH3 g_NH: gmtkn_BH76RC:NH g_CH4: gmtkn_BH76RC:CH4 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "28" shortname: "28" geometry: "gmtkn_BH76RC:NH2" reference_value: -10.8 setup: reaction_formula: "1 g_NH2 + 1 g_C2H5 -> 1 g_NH + 1 g_C2H6" reaction_geometries: g_NH2: gmtkn_BH76RC:NH2 g_C2H5: gmtkn_BH76RC:C2H5 g_NH: gmtkn_BH76RC:NH g_C2H6: gmtkn_BH76RC:C2H6 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "29" shortname: "29" geometry: "gmtkn_BH76RC:C2H6" reference_value: -7.0 setup: reaction_formula: "1 g_C2H6 + 1 g_NH2 -> 1 g_C2H5 + 1 g_NH3" reaction_geometries: g_C2H6: gmtkn_BH76RC:C2H6 g_NH2: gmtkn_BH76RC:NH2 g_C2H5: gmtkn_BH76RC:C2H5 g_NH3: gmtkn_BH76RC:NH3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "30" shortname: "30" geometry: "gmtkn_BH76RC:NH2" reference_value: -3.3 setup: reaction_formula: "1 g_NH2 + 1 g_CH4 -> 1 g_NH3 + 1 g_CH3" reaction_geometries: g_NH2: gmtkn_BH76RC:NH2 g_CH4: gmtkn_BH76RC:CH4 g_NH3: gmtkn_BH76RC:NH3 g_CH3: gmtkn_BH76RC:CH3 tags: ""