--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN55_BH76 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: "Barrier heights of hydrogen transfer, heavy atom transfer, nucleophilic substitution, unimolecular and association reactions" 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: 17.7 setup: reaction_formula: "1 g_h + 1 g_n2o -> 1 g_n2ohts" reaction_geometries: g_h: gmtkn55_BH76:h g_n2o: gmtkn55_BH76:n2o g_n2ohts: gmtkn55_BH76:n2ohts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn55_BH76:oh" reference_value: 82.6 setup: reaction_formula: "1 g_oh + 1 g_n2 -> 1 g_n2ohts" reaction_geometries: g_oh: gmtkn55_BH76:oh g_n2: gmtkn55_BH76:n2 g_n2ohts: gmtkn55_BH76:n2ohts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn55_BH76:h" reference_value: 42.1 setup: reaction_formula: "1 g_h + 1 g_hf -> 1 g_hfhts" reaction_geometries: g_h: gmtkn55_BH76:h g_hf: gmtkn55_BH76:hf g_hfhts: gmtkn55_BH76:hfhts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn55_BH76:hf" reference_value: 42.1 setup: reaction_formula: "1 g_hf + 1 g_h -> 1 g_hfhts" reaction_geometries: g_hf: gmtkn55_BH76:hf g_h: gmtkn55_BH76:h g_hfhts: gmtkn55_BH76:hfhts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn55_BH76:h" reference_value: 17.8 setup: reaction_formula: "1 g_h + 1 g_hcl -> 1 g_hclhts" reaction_geometries: g_h: gmtkn55_BH76:h g_hcl: gmtkn55_BH76:hcl g_hclhts: gmtkn55_BH76:hclhts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn55_BH76:hcl" reference_value: 17.8 setup: reaction_formula: "1 g_hcl + 1 g_h -> 1 g_hclhts" reaction_geometries: g_hcl: gmtkn55_BH76:hcl g_h: gmtkn55_BH76:h g_hclhts: gmtkn55_BH76:hclhts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn55_BH76:h" reference_value: 30.5 setup: reaction_formula: "1 g_h + 1 g_ch3f -> 1 g_hfch3ts" reaction_geometries: g_h: gmtkn55_BH76:h g_ch3f: gmtkn55_BH76:ch3f g_hfch3ts: gmtkn55_BH76:hfch3ts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn55_BH76:hf" reference_value: 56.9 setup: reaction_formula: "1 g_hf + 1 g_ch3 -> 1 g_hfch3ts" reaction_geometries: g_hf: gmtkn55_BH76:hf g_ch3: gmtkn55_BH76:ch3 g_hfch3ts: gmtkn55_BH76:hfch3ts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn55_BH76:h" reference_value: 1.5 setup: reaction_formula: "1 g_h + 1 g_f2 -> 1 g_hf2ts" reaction_geometries: g_h: gmtkn55_BH76:h g_f2: gmtkn55_BH76:f2 g_hf2ts: gmtkn55_BH76:hf2ts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "10" shortname: "10" geometry: "gmtkn55_BH76:hf" reference_value: 104.8 setup: reaction_formula: "1 g_hf + 1 g_f -> 1 g_hf2ts" reaction_geometries: g_hf: gmtkn55_BH76:hf g_f: gmtkn55_BH76:f g_hf2ts: gmtkn55_BH76:hf2ts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "11" shortname: "11" geometry: "gmtkn55_BH76:ch3" reference_value: 7.1 setup: reaction_formula: "1 g_ch3 + 1 g_clf -> 1 g_ch3fclts" reaction_geometries: g_ch3: gmtkn55_BH76:ch3 g_clf: gmtkn55_BH76:clf g_ch3fclts: gmtkn55_BH76:ch3fclts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "12" shortname: "12" geometry: "gmtkn55_BH76:ch3f" reference_value: 59.8 setup: reaction_formula: "1 g_ch3f + 1 g_cl -> 1 g_ch3fclts" reaction_geometries: g_ch3f: gmtkn55_BH76:ch3f g_cl: gmtkn55_BH76:cl g_ch3fclts: gmtkn55_BH76:ch3fclts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "13" shortname: "13" geometry: "gmtkn55_BH76:f-" reference_value: -0.6 setup: reaction_formula: "1 g_f- + 1 g_ch3f -> 1 g_fch3fts" reaction_geometries: g_f-: gmtkn55_BH76:f- g_ch3f: gmtkn55_BH76:ch3f g_fch3fts: gmtkn55_BH76:fch3fts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "14" shortname: "14" geometry: "gmtkn55_BH76:ch3f" reference_value: -0.6 setup: reaction_formula: "1 g_ch3f + 1 g_f- -> 1 g_fch3fts" reaction_geometries: g_ch3f: gmtkn55_BH76:ch3f g_f-: gmtkn55_BH76:f- g_fch3fts: gmtkn55_BH76:fch3fts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "15" shortname: "15" geometry: "gmtkn55_BH76:fch3fcomp" reference_value: 13.4 setup: reaction_formula: "1 g_fch3fcomp -> 1 g_fch3fts" reaction_geometries: g_fch3fcomp: gmtkn55_BH76:fch3fcomp g_fch3fts: gmtkn55_BH76:fch3fts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "16" shortname: "16" geometry: "gmtkn55_BH76:fch3fcomp" reference_value: 13.4 setup: reaction_formula: "1 g_fch3fcomp -> 1 g_fch3fts" reaction_geometries: g_fch3fcomp: gmtkn55_BH76:fch3fcomp g_fch3fts: gmtkn55_BH76:fch3fts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "17" shortname: "17" geometry: "gmtkn55_BH76:cl-" reference_value: 2.5 setup: reaction_formula: "1 g_cl- + 1 g_ch3cl -> 1 g_clch3clts" reaction_geometries: g_cl-: gmtkn55_BH76:cl- g_ch3cl: gmtkn55_BH76:ch3cl g_clch3clts: gmtkn55_BH76:clch3clts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "18" shortname: "18" geometry: "gmtkn55_BH76:ch3cl" reference_value: 2.5 setup: reaction_formula: "1 g_ch3cl + 1 g_cl- -> 1 g_clch3clts" reaction_geometries: g_ch3cl: gmtkn55_BH76:ch3cl g_cl-: gmtkn55_BH76:cl- g_clch3clts: gmtkn55_BH76:clch3clts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "19" shortname: "19" geometry: "gmtkn55_BH76:clch3clcomp" reference_value: 13.5 setup: reaction_formula: "1 g_clch3clcomp -> 1 g_clch3clts" reaction_geometries: g_clch3clcomp: gmtkn55_BH76:clch3clcomp g_clch3clts: gmtkn55_BH76:clch3clts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "20" shortname: "20" geometry: "gmtkn55_BH76:clch3clcomp" reference_value: 13.5 setup: reaction_formula: "1 g_clch3clcomp -> 1 g_clch3clts" reaction_geometries: g_clch3clcomp: gmtkn55_BH76:clch3clcomp g_clch3clts: gmtkn55_BH76:clch3clts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "21" shortname: "21" geometry: "gmtkn55_BH76:f-" reference_value: -12.3 setup: reaction_formula: "1 g_f- + 1 g_ch3cl -> 1 g_fch3clts" reaction_geometries: g_f-: gmtkn55_BH76:f- g_ch3cl: gmtkn55_BH76:ch3cl g_fch3clts: gmtkn55_BH76:fch3clts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "22" shortname: "22" geometry: "gmtkn55_BH76:cl-" reference_value: 19.8 setup: reaction_formula: "1 g_cl- + 1 g_ch3f -> 1 g_fch3clts" reaction_geometries: g_cl-: gmtkn55_BH76:cl- g_ch3f: gmtkn55_BH76:ch3f g_fch3clts: gmtkn55_BH76:fch3clts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "23" shortname: "23" geometry: "gmtkn55_BH76:fch3clcomp1" reference_value: 3.5 setup: reaction_formula: "1 g_fch3clcomp1 -> 1 g_fch3clts" reaction_geometries: g_fch3clcomp1: gmtkn55_BH76:fch3clcomp1 g_fch3clts: gmtkn55_BH76:fch3clts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "24" shortname: "24" geometry: "gmtkn55_BH76:fch3clcomp2" reference_value: 29.6 setup: reaction_formula: "1 g_fch3clcomp2 -> 1 g_fch3clts" reaction_geometries: g_fch3clcomp2: gmtkn55_BH76:fch3clcomp2 g_fch3clts: gmtkn55_BH76:fch3clts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "25" shortname: "25" geometry: "gmtkn55_BH76:oh-" reference_value: -2.7 setup: reaction_formula: "1 g_oh- + 1 g_ch3f -> 1 g_hoch3fts" reaction_geometries: g_oh-: gmtkn55_BH76:oh- g_ch3f: gmtkn55_BH76:ch3f g_hoch3fts: gmtkn55_BH76:hoch3fts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "26" shortname: "26" geometry: "gmtkn55_BH76:ch3oh" reference_value: 17.6 setup: reaction_formula: "1 g_ch3oh + 1 g_f- -> 1 g_hoch3fts" reaction_geometries: g_ch3oh: gmtkn55_BH76:ch3oh g_f-: gmtkn55_BH76:f- g_hoch3fts: gmtkn55_BH76:hoch3fts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "27" shortname: "27" geometry: "gmtkn55_BH76:hoch3fcomp2" reference_value: 11.0 setup: reaction_formula: "1 g_hoch3fcomp2 -> 1 g_hoch3fts" reaction_geometries: g_hoch3fcomp2: gmtkn55_BH76:hoch3fcomp2 g_hoch3fts: gmtkn55_BH76:hoch3fts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "28" shortname: "28" geometry: "gmtkn55_BH76:hoch3fcomp1" reference_value: 47.7 setup: reaction_formula: "1 g_hoch3fcomp1 -> 1 g_hoch3fts" reaction_geometries: g_hoch3fcomp1: gmtkn55_BH76:hoch3fcomp1 g_hoch3fts: gmtkn55_BH76:hoch3fts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "29" shortname: "29" geometry: "gmtkn55_BH76:h" reference_value: 14.6 setup: reaction_formula: "1 g_h + 1 g_n2 -> 1 g_hn2ts" reaction_geometries: g_h: gmtkn55_BH76:h g_n2: gmtkn55_BH76:n2 g_hn2ts: gmtkn55_BH76:hn2ts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "30" shortname: "30" geometry: "gmtkn55_BH76:hn2" reference_value: 10.9 setup: reaction_formula: "1 g_hn2 -> 1 g_hn2ts" reaction_geometries: g_hn2: gmtkn55_BH76:hn2 g_hn2ts: gmtkn55_BH76:hn2ts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "31" shortname: "31" geometry: "gmtkn55_BH76:h" reference_value: 3.2 setup: reaction_formula: "1 g_h + 1 g_co -> 1 g_hcots" reaction_geometries: g_h: gmtkn55_BH76:h g_co: gmtkn55_BH76:co g_hcots: gmtkn55_BH76:hcots tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "32" shortname: "32" geometry: "gmtkn55_BH76:hco" reference_value: 22.8 setup: reaction_formula: "1 g_hco -> 1 g_hcots" reaction_geometries: g_hco: gmtkn55_BH76:hco g_hcots: gmtkn55_BH76:hcots tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "33" shortname: "33" geometry: "gmtkn55_BH76:h" reference_value: 2.0 setup: reaction_formula: "1 g_h + 1 g_c2h4 -> 1 g_c2h5ts" reaction_geometries: g_h: gmtkn55_BH76:h g_c2h4: gmtkn55_BH76:c2h4 g_c2h5ts: gmtkn55_BH76:c2h5ts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "34" shortname: "34" geometry: "gmtkn55_BH76:c2h5" reference_value: 42.0 setup: reaction_formula: "1 g_c2h5 -> 1 g_c2h5ts" reaction_geometries: g_c2h5: gmtkn55_BH76:c2h5 g_c2h5ts: gmtkn55_BH76:c2h5ts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "35" shortname: "35" geometry: "gmtkn55_BH76:ch3" reference_value: 6.4 setup: reaction_formula: "1 g_ch3 + 1 g_c2h4 -> 1 g_c3h7ts" reaction_geometries: g_ch3: gmtkn55_BH76:ch3 g_c2h4: gmtkn55_BH76:c2h4 g_c3h7ts: gmtkn55_BH76:c3h7ts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "36" shortname: "36" geometry: "gmtkn55_BH76:c3h7" reference_value: 33.0 setup: reaction_formula: "1 g_c3h7 -> 1 g_c3h7ts" reaction_geometries: g_c3h7: gmtkn55_BH76:c3h7 g_c3h7ts: gmtkn55_BH76:c3h7ts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "37" shortname: "37" geometry: "gmtkn55_BH76:hcn" reference_value: 48.1 setup: reaction_formula: "1 g_hcn -> 1 g_hcnts" reaction_geometries: g_hcn: gmtkn55_BH76:hcn g_hcnts: gmtkn55_BH76:hcnts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "38" shortname: "38" geometry: "gmtkn55_BH76:hnc" reference_value: 33.0 setup: reaction_formula: "1 g_hnc -> 1 g_hcnts" reaction_geometries: g_hnc: gmtkn55_BH76:hnc g_hcnts: gmtkn55_BH76:hcnts tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "39" shortname: "39" geometry: "gmtkn55_BH76:h" reference_value: 6.1 setup: reaction_formula: "1 g_h + 1 g_hcl -> 1 g_RKT01" reaction_geometries: g_h: gmtkn55_BH76:h g_hcl: gmtkn55_BH76:hcl g_RKT01: gmtkn55_BH76:RKT01 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "40" shortname: "40" geometry: "gmtkn55_BH76:H2" reference_value: 8.0 setup: reaction_formula: "1 g_H2 + 1 g_cl -> 1 g_RKT01" reaction_geometries: g_H2: gmtkn55_BH76:H2 g_cl: gmtkn55_BH76:cl g_RKT01: gmtkn55_BH76:RKT01 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "41" shortname: "41" geometry: "gmtkn55_BH76:oh" reference_value: 5.2 setup: reaction_formula: "1 g_oh + 1 g_H2 -> 1 g_RKT02" reaction_geometries: g_oh: gmtkn55_BH76:oh g_H2: gmtkn55_BH76:H2 g_RKT02: gmtkn55_BH76:RKT02 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "42" shortname: "42" geometry: "gmtkn55_BH76:H2O" reference_value: 21.6 setup: reaction_formula: "1 g_H2O + 1 g_h -> 1 g_RKT02" reaction_geometries: g_H2O: gmtkn55_BH76:H2O g_h: gmtkn55_BH76:h g_RKT02: gmtkn55_BH76:RKT02 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "43" shortname: "43" geometry: "gmtkn55_BH76:ch3" reference_value: 11.9 setup: reaction_formula: "1 g_ch3 + 1 g_H2 -> 1 g_RKT03" reaction_geometries: g_ch3: gmtkn55_BH76:ch3 g_H2: gmtkn55_BH76:H2 g_RKT03: gmtkn55_BH76:RKT03 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "44" shortname: "44" geometry: "gmtkn55_BH76:CH4" reference_value: 15.0 setup: reaction_formula: "1 g_CH4 + 1 g_h -> 1 g_RKT03" reaction_geometries: g_CH4: gmtkn55_BH76:CH4 g_h: gmtkn55_BH76:h g_RKT03: gmtkn55_BH76:RKT03 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "45" shortname: "45" geometry: "gmtkn55_BH76:oh" reference_value: 6.3 setup: reaction_formula: "1 g_oh + 1 g_CH4 -> 1 g_RKT04" reaction_geometries: g_oh: gmtkn55_BH76:oh g_CH4: gmtkn55_BH76:CH4 g_RKT04: gmtkn55_BH76:RKT04 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "46" shortname: "46" geometry: "gmtkn55_BH76:H2O" reference_value: 19.5 setup: reaction_formula: "1 g_H2O + 1 g_ch3 -> 1 g_RKT04" reaction_geometries: g_H2O: gmtkn55_BH76:H2O g_ch3: gmtkn55_BH76:ch3 g_RKT04: gmtkn55_BH76:RKT04 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "47" shortname: "47" geometry: "gmtkn55_BH76:h" reference_value: 9.7 setup: reaction_formula: "1 g_h + 1 g_H2 -> 1 g_RKT06" reaction_geometries: g_h: gmtkn55_BH76:h g_H2: gmtkn55_BH76:H2 g_RKT06: gmtkn55_BH76:RKT06 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "48" shortname: "48" geometry: "gmtkn55_BH76:h" reference_value: 9.7 setup: reaction_formula: "1 g_h + 1 g_H2 -> 1 g_RKT06" reaction_geometries: g_h: gmtkn55_BH76:h g_H2: gmtkn55_BH76:H2 g_RKT06: gmtkn55_BH76:RKT06 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "49" shortname: "49" geometry: "gmtkn55_BH76:oh" reference_value: 3.4 setup: reaction_formula: "1 g_oh + 1 g_NH3 -> 1 g_RKT07" reaction_geometries: g_oh: gmtkn55_BH76:oh g_NH3: gmtkn55_BH76:NH3 g_RKT07: gmtkn55_BH76:RKT07 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "50" shortname: "50" geometry: "gmtkn55_BH76:H2O" reference_value: 13.7 setup: reaction_formula: "1 g_H2O + 1 g_NH2 -> 1 g_RKT07" reaction_geometries: g_H2O: gmtkn55_BH76:H2O g_NH2: gmtkn55_BH76:NH2 g_RKT07: gmtkn55_BH76:RKT07 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "51" shortname: "51" geometry: "gmtkn55_BH76:hcl" reference_value: 1.8 setup: reaction_formula: "1 g_hcl + 1 g_ch3 -> 1 g_RKT08" reaction_geometries: g_hcl: gmtkn55_BH76:hcl g_ch3: gmtkn55_BH76:ch3 g_RKT08: gmtkn55_BH76:RKT08 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "52" shortname: "52" geometry: "gmtkn55_BH76:cl" reference_value: 6.8 setup: reaction_formula: "1 g_cl + 1 g_CH4 -> 1 g_RKT08" reaction_geometries: g_cl: gmtkn55_BH76:cl g_CH4: gmtkn55_BH76:CH4 g_RKT08: gmtkn55_BH76:RKT08 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "53" shortname: "53" geometry: "gmtkn55_BH76:oh" reference_value: 3.5 setup: reaction_formula: "1 g_oh + 1 g_C2H6 -> 1 g_RKT09" reaction_geometries: g_oh: gmtkn55_BH76:oh g_C2H6: gmtkn55_BH76:C2H6 g_RKT09: gmtkn55_BH76:RKT09 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "54" shortname: "54" geometry: "gmtkn55_BH76:H2O" reference_value: 20.4 setup: reaction_formula: "1 g_H2O + 1 g_C2H5 -> 1 g_RKT09" reaction_geometries: g_H2O: gmtkn55_BH76:H2O g_C2H5: gmtkn55_BH76:C2H5 g_RKT09: gmtkn55_BH76:RKT09 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "55" shortname: "55" geometry: "gmtkn55_BH76:f" reference_value: 1.6 setup: reaction_formula: "1 g_f + 1 g_H2 -> 1 g_RKT10" reaction_geometries: g_f: gmtkn55_BH76:f g_H2: gmtkn55_BH76:H2 g_RKT10: gmtkn55_BH76:RKT10 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "56" shortname: "56" geometry: "gmtkn55_BH76:hf" reference_value: 33.8 setup: reaction_formula: "1 g_hf + 1 g_h -> 1 g_RKT10" reaction_geometries: g_hf: gmtkn55_BH76:hf g_h: gmtkn55_BH76:h g_RKT10: gmtkn55_BH76:RKT10 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "57" shortname: "57" geometry: "gmtkn55_BH76:O" reference_value: 14.4 setup: reaction_formula: "1 g_O + 1 g_CH4 -> 1 g_RKT11" reaction_geometries: g_O: gmtkn55_BH76:O g_CH4: gmtkn55_BH76:CH4 g_RKT11: gmtkn55_BH76:RKT11 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "58" shortname: "58" geometry: "gmtkn55_BH76:oh" reference_value: 8.9 setup: reaction_formula: "1 g_oh + 1 g_ch3 -> 1 g_RKT11" reaction_geometries: g_oh: gmtkn55_BH76:oh g_ch3: gmtkn55_BH76:ch3 g_RKT11: gmtkn55_BH76:RKT11 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "59" shortname: "59" geometry: "gmtkn55_BH76:h" reference_value: 2.9 setup: reaction_formula: "1 g_h + 1 g_PH3 -> 1 g_RKT12" reaction_geometries: g_h: gmtkn55_BH76:h g_PH3: gmtkn55_BH76:PH3 g_RKT12: gmtkn55_BH76:RKT12 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "60" shortname: "60" geometry: "gmtkn55_BH76:H2" reference_value: 24.7 setup: reaction_formula: "1 g_H2 + 1 g_PH2 -> 1 g_RKT12" reaction_geometries: g_H2: gmtkn55_BH76:H2 g_PH2: gmtkn55_BH76:PH2 g_RKT12: gmtkn55_BH76:RKT12 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "61" shortname: "61" geometry: "gmtkn55_BH76:h" reference_value: 10.9 setup: reaction_formula: "1 g_h + 1 g_oh -> 1 g_RKT14" reaction_geometries: g_h: gmtkn55_BH76:h g_oh: gmtkn55_BH76:oh g_RKT14: gmtkn55_BH76:RKT14 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "62" shortname: "62" geometry: "gmtkn55_BH76:H2" reference_value: 13.2 setup: reaction_formula: "1 g_H2 + 1 g_O -> 1 g_RKT14" reaction_geometries: g_H2: gmtkn55_BH76:H2 g_O: gmtkn55_BH76:O g_RKT14: gmtkn55_BH76:RKT14 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "63" shortname: "63" geometry: "gmtkn55_BH76:h" reference_value: 3.9 setup: reaction_formula: "1 g_h + 1 g_H2S -> 1 g_RKT16" reaction_geometries: g_h: gmtkn55_BH76:h g_H2S: gmtkn55_BH76:H2S g_RKT16: gmtkn55_BH76:RKT16 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "64" shortname: "64" geometry: "gmtkn55_BH76:H2" reference_value: 17.2 setup: reaction_formula: "1 g_H2 + 1 g_HS -> 1 g_RKT16" reaction_geometries: g_H2: gmtkn55_BH76:H2 g_HS: gmtkn55_BH76:HS g_RKT16: gmtkn55_BH76:RKT16 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "65" shortname: "65" geometry: "gmtkn55_BH76:O" reference_value: 10.4 setup: reaction_formula: "1 g_O + 1 g_hcl -> 1 g_RKT17" reaction_geometries: g_O: gmtkn55_BH76:O g_hcl: gmtkn55_BH76:hcl g_RKT17: gmtkn55_BH76:RKT17 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "66" shortname: "66" geometry: "gmtkn55_BH76:oh" reference_value: 9.9 setup: reaction_formula: "1 g_oh + 1 g_cl -> 1 g_RKT17" reaction_geometries: g_oh: gmtkn55_BH76:oh g_cl: gmtkn55_BH76:cl g_RKT17: gmtkn55_BH76:RKT17 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "67" shortname: "67" geometry: "gmtkn55_BH76:NH2" reference_value: 8.9 setup: reaction_formula: "1 g_NH2 + 1 g_ch3 -> 1 g_RKT18" reaction_geometries: g_NH2: gmtkn55_BH76:NH2 g_ch3: gmtkn55_BH76:ch3 g_RKT18: gmtkn55_BH76:RKT18 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "68" shortname: "68" geometry: "gmtkn55_BH76:NH" reference_value: 22.0 setup: reaction_formula: "1 g_NH + 1 g_CH4 -> 1 g_RKT18" reaction_geometries: g_NH: gmtkn55_BH76:NH g_CH4: gmtkn55_BH76:CH4 g_RKT18: gmtkn55_BH76:RKT18 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "69" shortname: "69" geometry: "gmtkn55_BH76:NH2" reference_value: 9.8 setup: reaction_formula: "1 g_NH2 + 1 g_C2H5 -> 1 g_RKT19" reaction_geometries: g_NH2: gmtkn55_BH76:NH2 g_C2H5: gmtkn55_BH76:C2H5 g_RKT19: gmtkn55_BH76:RKT19 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "70" shortname: "70" geometry: "gmtkn55_BH76:NH" reference_value: 19.4 setup: reaction_formula: "1 g_NH + 1 g_C2H6 -> 1 g_RKT19" reaction_geometries: g_NH: gmtkn55_BH76:NH g_C2H6: gmtkn55_BH76:C2H6 g_RKT19: gmtkn55_BH76:RKT19 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "71" shortname: "71" geometry: "gmtkn55_BH76:C2H6" reference_value: 11.3 setup: reaction_formula: "1 g_C2H6 + 1 g_NH2 -> 1 g_RKT20" reaction_geometries: g_C2H6: gmtkn55_BH76:C2H6 g_NH2: gmtkn55_BH76:NH2 g_RKT20: gmtkn55_BH76:RKT20 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "72" shortname: "72" geometry: "gmtkn55_BH76:C2H5" reference_value: 17.8 setup: reaction_formula: "1 g_C2H5 + 1 g_NH3 -> 1 g_RKT20" reaction_geometries: g_C2H5: gmtkn55_BH76:C2H5 g_NH3: gmtkn55_BH76:NH3 g_RKT20: gmtkn55_BH76:RKT20 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "73" shortname: "73" geometry: "gmtkn55_BH76:NH2" reference_value: 13.9 setup: reaction_formula: "1 g_NH2 + 1 g_CH4 -> 1 g_RKT21" reaction_geometries: g_NH2: gmtkn55_BH76:NH2 g_CH4: gmtkn55_BH76:CH4 g_RKT21: gmtkn55_BH76:RKT21 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "74" shortname: "74" geometry: "gmtkn55_BH76:NH3" reference_value: 16.9 setup: reaction_formula: "1 g_NH3 + 1 g_ch3 -> 1 g_RKT21" reaction_geometries: g_NH3: gmtkn55_BH76:NH3 g_ch3: gmtkn55_BH76:ch3 g_RKT21: gmtkn55_BH76:RKT21 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "75" shortname: "75" geometry: "gmtkn55_BH76:C5H8" reference_value: 39.7 setup: reaction_formula: "1 g_C5H8 -> 1 g_RKT22" reaction_geometries: g_C5H8: gmtkn55_BH76:C5H8 g_RKT22: gmtkn55_BH76:RKT22 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "76" shortname: "76" geometry: "gmtkn55_BH76:C5H8" reference_value: 39.7 setup: reaction_formula: "1 g_C5H8 -> 1 g_RKT22" reaction_geometries: g_C5H8: gmtkn55_BH76:C5H8 g_RKT22: gmtkn55_BH76:RKT22 tags: ""