--- !ruby/object:ProtocolDataset::DataSet 
#===============================================================================
# Data set description
#===============================================================================

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_FH51
  references: 
    "10.1021/jp045141s": "Y. Zhao, N. González-García and D. G. Truhlar, J. Phys. Chem. A, 2005, 109, 2012-2018"
    "10.1021/ct4008074": "J. Friedrich, J. Hänchen, J. Chem. Theory Comput., 2013, 9, 5381-5394"

  text: "Reaction energies in various (in-)organic systems"
  method_geometry: ""
  method_energy: "CCSD(T)-F12/CBS"

  global_setup:
    job: reaction
    reaction_print: []
    calculation:
      geometry_setup_from_file: yes

#===============================================================================
# Items
#===============================================================================

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_FH51:C6H12O"
  reference_value: -150.81
  setup:
    reaction_formula: "1 g_C6H12O + 2 g_H2O2 -> 1 g_ethyl-g-butyrolactone + 3 g_H2O"
    reaction_geometries:
      g_C6H12O: gmtkn55_FH51:C6H12O
      g_H2O2: gmtkn55_FH51:H2O2
      g_ethyl-g-butyrolactone: gmtkn55_FH51:ethyl-g-butyrolactone
      g_H2O: gmtkn55_FH51:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_FH51:C4H9NH2"
  reference_value: -144.38
  setup:
    reaction_formula: "1 g_C4H9NH2 + 3 g_H2O2 -> 1 g_C4H9NO2 + 4 g_H2O"
    reaction_geometries:
      g_C4H9NH2: gmtkn55_FH51:C4H9NH2
      g_H2O2: gmtkn55_FH51:H2O2
      g_C4H9NO2: gmtkn55_FH51:C4H9NO2
      g_H2O: gmtkn55_FH51:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_FH51:C4H9CHO"
  reference_value: -89.35
  setup:
    reaction_formula: "1 g_C4H9CHO + 1 g_H2O2 -> 1 g_C4H9CO2H + 1 g_H2O"
    reaction_geometries:
      g_C4H9CHO: gmtkn55_FH51:C4H9CHO
      g_H2O2: gmtkn55_FH51:H2O2
      g_C4H9CO2H: gmtkn55_FH51:C4H9CO2H
      g_H2O: gmtkn55_FH51:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_FH51:C4H9SO2H"
  reference_value: -82.55
  setup:
    reaction_formula: "1 g_C4H9SO2H + 1 g_H2O2 -> 1 g_C4H9SO3H + 1 g_H2O"
    reaction_geometries:
      g_C4H9SO2H: gmtkn55_FH51:C4H9SO2H
      g_H2O2: gmtkn55_FH51:H2O2
      g_C4H9SO3H: gmtkn55_FH51:C4H9SO3H
      g_H2O: gmtkn55_FH51:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_FH51:trans-2-pentene"
  reference_value: -78.51
  setup:
    reaction_formula: "1 g_trans-2-pentene + 1 g_H2O2 -> 1 g_pentanediol"
    reaction_geometries:
      g_trans-2-pentene: gmtkn55_FH51:trans-2-pentene
      g_H2O2: gmtkn55_FH51:H2O2
      g_pentanediol: gmtkn55_FH51:pentanediol
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_FH51:toluene"
  reference_value: -66.96
  setup:
    reaction_formula: "1 g_toluene + 3 g_H2 -> 1 g_methylcyclohexane"
    reaction_geometries:
      g_toluene: gmtkn55_FH51:toluene
      g_H2: gmtkn55_FH51:H2
      g_methylcyclohexane: gmtkn55_FH51:methylcyclohexane
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_FH51:pentanol"
  reference_value: -63.89
  setup:
    reaction_formula: "1 g_pentanol + 1 g_H2O2 -> 1 g_C4H9CHO + 2 g_H2O"
    reaction_geometries:
      g_pentanol: gmtkn55_FH51:pentanol
      g_H2O2: gmtkn55_FH51:H2O2
      g_C4H9CHO: gmtkn55_FH51:C4H9CHO
      g_H2O: gmtkn55_FH51:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_FH51:C2H5O_2"
  reference_value: -58.53
  setup:
    reaction_formula: "1 g_C2H5O_2 -> 1 g_C2H4OH_2"
    reaction_geometries:
      g_C2H5O_2: gmtkn55_FH51:C2H5O_2
      g_C2H4OH_2: gmtkn55_FH51:C2H4OH_2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_FH51:3-hexene"
  reference_value: -56.64
  setup:
    reaction_formula: "1 g_3-hexene + 1 g_H2O2 -> 1 g_diethyloxirane + 1 g_H2O"
    reaction_geometries:
      g_3-hexene: gmtkn55_FH51:3-hexene
      g_H2O2: gmtkn55_FH51:H2O2
      g_diethyloxirane: gmtkn55_FH51:diethyloxirane
      g_H2O: gmtkn55_FH51:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_FH51:S_C2H5_2"
  reference_value: -52.85
  setup:
    reaction_formula: "1 g_S_C2H5_2 + 1 g_H2O2 -> 1 g_OS_C2H5_2 + 1 g_H2O"
    reaction_geometries:
      g_S_C2H5_2: gmtkn55_FH51:S_C2H5_2
      g_H2O2: gmtkn55_FH51:H2O2
      g_OS_C2H5_2: gmtkn55_FH51:OS_C2H5_2
      g_H2O: gmtkn55_FH51:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_FH51:ax-methylcyclohexene"
  reference_value: -52.60
  setup:
    reaction_formula: "1 g_ax-methylcyclohexene -> 1 g_eq-methylcyclohexene"
    reaction_geometries:
      g_ax-methylcyclohexene: gmtkn55_FH51:ax-methylcyclohexene
      g_eq-methylcyclohexene: gmtkn55_FH51:eq-methylcyclohexene
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_FH51:hexyne"
  reference_value: -46.72
  setup:
    reaction_formula: "1 g_hexyne + 1 g_H2 -> 1 g_1-hexene"
    reaction_geometries:
      g_hexyne: gmtkn55_FH51:hexyne
      g_H2: gmtkn55_FH51:H2
      g_1-hexene: gmtkn55_FH51:1-hexene
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_FH51:2-pentyne"
  reference_value: -44.82
  setup:
    reaction_formula: "1 g_2-pentyne + 1 g_H2 -> 1 g_trans-2-pentene"
    reaction_geometries:
      g_2-pentyne: gmtkn55_FH51:2-pentyne
      g_H2: gmtkn55_FH51:H2
      g_trans-2-pentene: gmtkn55_FH51:trans-2-pentene
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_FH51:2-pentyne"
  reference_value: -43.67
  setup:
    reaction_formula: "1 g_2-pentyne + 1 g_H2 -> 1 g_cis-2-pentene"
    reaction_geometries:
      g_2-pentyne: gmtkn55_FH51:2-pentyne
      g_H2: gmtkn55_FH51:H2
      g_cis-2-pentene: gmtkn55_FH51:cis-2-pentene
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_FH51:2-pentyne"
  reference_value: -42.89
  setup:
    reaction_formula: "1 g_2-pentyne + 1 g_HCN -> 1 g_C2H5CCNCHCH3"
    reaction_geometries:
      g_2-pentyne: gmtkn55_FH51:2-pentyne
      g_HCN: gmtkn55_FH51:HCN
      g_C2H5CCNCHCH3: gmtkn55_FH51:C2H5CCNCHCH3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_FH51:1-hexene"
  reference_value: -37.08
  setup:
    reaction_formula: "1 g_1-hexene + 1 g_H2 -> 1 g_n-hexane"
    reaction_geometries:
      g_1-hexene: gmtkn55_FH51:1-hexene
      g_H2: gmtkn55_FH51:H2
      g_n-hexane: gmtkn55_FH51:n-hexane
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_FH51:1-pentyne"
  reference_value: -34.93
  setup:
    reaction_formula: "1 g_1-pentyne + 1 g_H2O -> 1 g_C4H9CHO"
    reaction_geometries:
      g_1-pentyne: gmtkn55_FH51:1-pentyne
      g_H2O: gmtkn55_FH51:H2O
      g_C4H9CHO: gmtkn55_FH51:C4H9CHO
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_FH51:C3H7NH2"
  reference_value: -32.47
  setup:
    reaction_formula: "2 g_C3H7NH2 + 1 g_COCl2 -> 1 g_CO_2NHC3H7_2 + 2 g_HCl"
    reaction_geometries:
      g_C3H7NH2: gmtkn55_FH51:C3H7NH2
      g_COCl2: gmtkn55_FH51:COCl2
      g_CO_2NHC3H7_2: gmtkn55_FH51:CO_2NHC3H7_2
      g_HCl: gmtkn55_FH51:HCl
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_FH51:eq-methylcyclohexene"
  reference_value: -32.10
  setup:
    reaction_formula: "1 g_eq-methylcyclohexene + 1 g_H2 -> 1 g_methylcyclohexane"
    reaction_geometries:
      g_eq-methylcyclohexene: gmtkn55_FH51:eq-methylcyclohexene
      g_H2: gmtkn55_FH51:H2
      g_methylcyclohexane: gmtkn55_FH51:methylcyclohexane
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_FH51:trans-2-pentene"
  reference_value: -31.22
  setup:
    reaction_formula: "1 g_trans-2-pentene + 1 g_Cl2 -> 1 g_C2H5CClCHCH3 + 1 g_HCl"
    reaction_geometries:
      g_trans-2-pentene: gmtkn55_FH51:trans-2-pentene
      g_Cl2: gmtkn55_FH51:Cl2
      g_C2H5CClCHCH3: gmtkn55_FH51:C2H5CClCHCH3
      g_HCl: gmtkn55_FH51:HCl
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn55_FH51:2-pentyne"
  reference_value: -29.98
  setup:
    reaction_formula: "1 g_2-pentyne + 1 g_HCl -> 1 g_C2H5CClCHCH3"
    reaction_geometries:
      g_2-pentyne: gmtkn55_FH51:2-pentyne
      g_HCl: gmtkn55_FH51:HCl
      g_C2H5CClCHCH3: gmtkn55_FH51:C2H5CClCHCH3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn55_FH51:1-pentene"
  reference_value: -25.84
  setup:
    reaction_formula: "1 g_1-pentene + 1 g_ethene -> 1 g_Heptene"
    reaction_geometries:
      g_1-pentene: gmtkn55_FH51:1-pentene
      g_ethene: gmtkn55_FH51:ethene
      g_Heptene: gmtkn55_FH51:Heptene
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn55_FH51:C4H9CHO"
  reference_value: -23.47
  setup:
    reaction_formula: "1 g_C4H9CHO + 1 g_H2 -> 1 g_pentanol"
    reaction_geometries:
      g_C4H9CHO: gmtkn55_FH51:C4H9CHO
      g_H2: gmtkn55_FH51:H2
      g_pentanol: gmtkn55_FH51:pentanol
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn55_FH51:dimethyloxirane"
  reference_value: -22.45
  setup:
    reaction_formula: "1 g_dimethyloxirane + 1 g_H2O -> 1 g_butanediol"
    reaction_geometries:
      g_dimethyloxirane: gmtkn55_FH51:dimethyloxirane
      g_H2O: gmtkn55_FH51:H2O
      g_butanediol: gmtkn55_FH51:butanediol
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn55_FH51:methylpyridine"
  reference_value: -20.27
  setup:
    reaction_formula: "1 g_methylpyridine + 1 g_H2 -> 1 g_dimethylpyrrole"
    reaction_geometries:
      g_methylpyridine: gmtkn55_FH51:methylpyridine
      g_H2: gmtkn55_FH51:H2
      g_dimethylpyrrole: gmtkn55_FH51:dimethylpyrrole
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn55_FH51:C4H9NCO"
  reference_value: -19.72
  setup:
    reaction_formula: "1 g_C4H9NCO + 1 g_NH3 -> 1 g_C4H9NHCONH2"
    reaction_geometries:
      g_C4H9NCO: gmtkn55_FH51:C4H9NCO
      g_NH3: gmtkn55_FH51:NH3
      g_C4H9NHCONH2: gmtkn55_FH51:C4H9NHCONH2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "27"
  shortname: "27"
  geometry: "gmtkn55_FH51:C3H7CN"
  reference_value: -19.34
  setup:
    reaction_formula: "1 g_C3H7CN + 1 g_H2O -> 1 g_C3H7CONH2"
    reaction_geometries:
      g_C3H7CN: gmtkn55_FH51:C3H7CN
      g_H2O: gmtkn55_FH51:H2O
      g_C3H7CONH2: gmtkn55_FH51:C3H7CONH2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "28"
  shortname: "28"
  geometry: "gmtkn55_FH51:propylfuran"
  reference_value: -19.45
  setup:
    reaction_formula: "1 g_propylfuran + 1 g_H2S -> 1 g_propylthiophene + 1 g_H2O"
    reaction_geometries:
      g_propylfuran: gmtkn55_FH51:propylfuran
      g_H2S: gmtkn55_FH51:H2S
      g_propylthiophene: gmtkn55_FH51:propylthiophene
      g_H2O: gmtkn55_FH51:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "29"
  shortname: "29"
  geometry: "gmtkn55_FH51:diethylamine"
  reference_value: -17.39
  setup:
    reaction_formula: "1 g_diethylamine + 1 g_CO -> 1 g_HCON_C2H5_2"
    reaction_geometries:
      g_diethylamine: gmtkn55_FH51:diethylamine
      g_CO: gmtkn55_FH51:CO
      g_HCON_C2H5_2: gmtkn55_FH51:HCON_C2H5_2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "30"
  shortname: "30"
  geometry: "gmtkn55_FH51:C3H7NCO"
  reference_value: -16.98
  setup:
    reaction_formula: "1 g_C3H7NCO + 1 g_H2O -> 1 g_C3H7NH2 + 1 g_CO2"
    reaction_geometries:
      g_C3H7NCO: gmtkn55_FH51:C3H7NCO
      g_H2O: gmtkn55_FH51:H2O
      g_C3H7NH2: gmtkn55_FH51:C3H7NH2
      g_CO2: gmtkn55_FH51:CO2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "31"
  shortname: "31"
  geometry: "gmtkn55_FH51:C3H7CO2C2H3"
  reference_value: -16.14
  setup:
    reaction_formula: "1 g_C3H7CO2C2H3 -> 1 g_ethyl-g-butyrolactone"
    reaction_geometries:
      g_C3H7CO2C2H3: gmtkn55_FH51:C3H7CO2C2H3
      g_ethyl-g-butyrolactone: gmtkn55_FH51:ethyl-g-butyrolactone
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "32"
  shortname: "32"
  geometry: "gmtkn55_FH51:H2C-C5-CH2"
  reference_value: -14.30
  setup:
    reaction_formula: "1 g_H2C-C5-CH2 -> 1 g_heptatriyne"
    reaction_geometries:
      g_H2C-C5-CH2: gmtkn55_FH51:H2C-C5-CH2
      g_heptatriyne: gmtkn55_FH51:heptatriyne
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "33"
  shortname: "33"
  geometry: "gmtkn55_FH51:methylpyrazole"
  reference_value: -13.14
  setup:
    reaction_formula: "1 g_methylpyrazole -> 1 g_methylimidazole"
    reaction_geometries:
      g_methylpyrazole: gmtkn55_FH51:methylpyrazole
      g_methylimidazole: gmtkn55_FH51:methylimidazole
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "34"
  shortname: "34"
  geometry: "gmtkn55_FH51:1-pentene"
  reference_value: -11.68
  setup:
    reaction_formula: "1 g_1-pentene + 1 g_H2O -> 1 g_pentanol"
    reaction_geometries:
      g_1-pentene: gmtkn55_FH51:1-pentene
      g_H2O: gmtkn55_FH51:H2O
      g_pentanol: gmtkn55_FH51:pentanol
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "35"
  shortname: "35"
  geometry: "gmtkn55_FH51:methylfuran"
  reference_value: -10.70
  setup:
    reaction_formula: "1 g_methylfuran + 1 g_NH3 -> 1 g_methylpyrrole + 1 g_H2O"
    reaction_geometries:
      g_methylfuran: gmtkn55_FH51:methylfuran
      g_NH3: gmtkn55_FH51:NH3
      g_methylpyrrole: gmtkn55_FH51:methylpyrrole
      g_H2O: gmtkn55_FH51:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "36"
  shortname: "36"
  geometry: "gmtkn55_FH51:C3H7CHCO"
  reference_value: -9.39
  setup:
    reaction_formula: "1 g_C3H7CHCO + 1 g_H2CO -> 1 g_propyloxirane + 1 g_CO"
    reaction_geometries:
      g_C3H7CHCO: gmtkn55_FH51:C3H7CHCO
      g_H2CO: gmtkn55_FH51:H2CO
      g_propyloxirane: gmtkn55_FH51:propyloxirane
      g_CO: gmtkn55_FH51:CO
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "37"
  shortname: "37"
  geometry: "gmtkn55_FH51:pentanol"
  reference_value: -8.53
  setup:
    reaction_formula: "1 g_pentanol + 1 g_CO -> 1 g_HCO2C5H11"
    reaction_geometries:
      g_pentanol: gmtkn55_FH51:pentanol
      g_CO: gmtkn55_FH51:CO
      g_HCO2C5H11: gmtkn55_FH51:HCO2C5H11
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "38"
  shortname: "38"
  geometry: "gmtkn55_FH51:C3H7S_2"
  reference_value: -6.63
  setup:
    reaction_formula: "1 g_C3H7S_2 + 1 g_H2 -> 2 g_C3H7SH"
    reaction_geometries:
      g_C3H7S_2: gmtkn55_FH51:C3H7S_2
      g_H2: gmtkn55_FH51:H2
      g_C3H7SH: gmtkn55_FH51:C3H7SH
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "39"
  shortname: "39"
  geometry: "gmtkn55_FH51:pentadiene"
  reference_value: -6.65
  setup:
    reaction_formula: "1 g_ax-methylcyclohexene -> 1 g_pentadiene + 1 g_ethene"
    reaction_geometries:
      g_pentadiene: gmtkn55_FH51:pentadiene
      g_ethene: gmtkn55_FH51:ethene
      g_ax-methylcyclohexene: gmtkn55_FH51:ax-methylcyclohexene
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "40"
  shortname: "40"
  geometry: "gmtkn55_FH51:hexandione"
  reference_value: -6.45
  setup:
    reaction_formula: "1 g_hexandione -> 1 g_methyl-d-valerolactone"
    reaction_geometries:
      g_hexandione: gmtkn55_FH51:hexandione
      g_methyl-d-valerolactone: gmtkn55_FH51:methyl-d-valerolactone
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "41"
  shortname: "41"
  geometry: "gmtkn55_FH51:C2H5CO2H"
  reference_value: -5.11
  setup:
    reaction_formula: "1 g_C2H5CO2H + 1 g_methanol -> 1 g_C2H5CO2CH3 + 1 g_H2O"
    reaction_geometries:
      g_C2H5CO2H: gmtkn55_FH51:C2H5CO2H
      g_methanol: gmtkn55_FH51:methanol
      g_C2H5CO2CH3: gmtkn55_FH51:C2H5CO2CH3
      g_H2O: gmtkn55_FH51:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "42"
  shortname: "42"
  geometry: "gmtkn55_FH51:C4H9ONO"
  reference_value: -3.25
  setup:
    reaction_formula: "1 g_C4H9ONO -> 1 g_C4H9NO2"
    reaction_geometries:
      g_C4H9ONO: gmtkn55_FH51:C4H9ONO
      g_C4H9NO2: gmtkn55_FH51:C4H9NO2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "43"
  shortname: "43"
  geometry: "gmtkn55_FH51:n-hexane"
  reference_value: -2.64
  setup:
    reaction_formula: "1 g_n-hexane -> 1 g_neo-hexane"
    reaction_geometries:
      g_n-hexane: gmtkn55_FH51:n-hexane
      g_neo-hexane: gmtkn55_FH51:neo-hexane
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "44"
  shortname: "44"
  geometry: "gmtkn55_FH51:methylcyclohexa-1,4-diene"
  reference_value: -2.48
  setup:
    reaction_formula: "1 g_methylcyclohexa-1,4-diene -> 1 g_methylcyclohexa-1,3-diene"
    reaction_geometries:
      g_methylcyclohexa-1,4-diene: gmtkn55_FH51:methylcyclohexa-1,4-diene
      g_methylcyclohexa-1,3-diene: gmtkn55_FH51:methylcyclohexa-1,3-diene
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "45"
  shortname: "45"
  geometry: "gmtkn55_FH51:1-pentene"
  reference_value: -2.11
  setup:
    reaction_formula: "1 g_1-pentene -> 1 g_trans-2-pentene"
    reaction_geometries:
      g_1-pentene: gmtkn55_FH51:1-pentene
      g_trans-2-pentene: gmtkn55_FH51:trans-2-pentene
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "46"
  shortname: "46"
  geometry: "gmtkn55_FH51:toluene"
  reference_value: -1.47
  setup:
    reaction_formula: "1 g_toluene + 1 g_H2 -> 1 g_methylcyclohexa-1,3-diene"
    reaction_geometries:
      g_toluene: gmtkn55_FH51:toluene
      g_H2: gmtkn55_FH51:H2
      g_methylcyclohexa-1,3-diene: gmtkn55_FH51:methylcyclohexa-1,3-diene
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "47"
  shortname: "47"
  geometry: "gmtkn55_FH51:cis-2-pentene"
  reference_value: -1.15
  setup:
    reaction_formula: "1 g_cis-2-pentene -> 1 g_trans-2-pentene"
    reaction_geometries:
      g_cis-2-pentene: gmtkn55_FH51:cis-2-pentene
      g_trans-2-pentene: gmtkn55_FH51:trans-2-pentene
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "48"
  shortname: "48"
  geometry: "gmtkn55_FH51:3-methylpentane"
  reference_value: -0.86
  setup:
    reaction_formula: "1 g_3-methylpentane -> 1 g_dimethylbutane"
    reaction_geometries:
      g_3-methylpentane: gmtkn55_FH51:3-methylpentane
      g_dimethylbutane: gmtkn55_FH51:dimethylbutane
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "49"
  shortname: "49"
  geometry: "gmtkn55_FH51:C2H5CO2H"
  reference_value: -0.43
  setup:
    reaction_formula: "1 g_C2H5CO2H + 1 g_NH3 -> 1 g_C2H5CONH2 + 1 g_H2O"
    reaction_geometries:
      g_C2H5CO2H: gmtkn55_FH51:C2H5CO2H
      g_NH3: gmtkn55_FH51:NH3
      g_C2H5CONH2: gmtkn55_FH51:C2H5CONH2
      g_H2O: gmtkn55_FH51:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "50"
  shortname: "50"
  geometry: "gmtkn55_FH51:n-nonane"
  reference_value: -0.41
  setup:
    reaction_formula: "1 g_n-nonane -> 1 g_tetramethylpentane"
    reaction_geometries:
      g_n-nonane: gmtkn55_FH51:n-nonane
      g_tetramethylpentane: gmtkn55_FH51:tetramethylpentane
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "51"
  shortname: "51"
  geometry: "gmtkn55_FH51:C3H7CO2H"
  reference_value: -0.18
  setup:
    reaction_formula: "1 g_C3H7CO2H + 1 g_NH3 -> 1 g_C3H7CONH2 + 1 g_H2O"
    reaction_geometries:
      g_C3H7CO2H: gmtkn55_FH51:C3H7CO2H
      g_NH3: gmtkn55_FH51:NH3
      g_C3H7CONH2: gmtkn55_FH51:C3H7CONH2
      g_H2O: gmtkn55_FH51:H2O
  tags: ""