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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_HAL59
  references: 
    "10.1021/ct301064t": "S. Kozuch, J. M. L. Martin, J. Chem. Theory Comput., 2013, 9, 1918-1931."
    "10.1021/ct300647k": "J. Řezáč, K. E. Riley, P. Hobza, J. Chem. Theory Comput., 2012, 8, 4285-4292."

  text: "Binding energies in halogenated dimers (incl. halogen bonds)"
  method_geometry: ""
  method_energy: "CCSD(T)/CBS"
  notes: |
    Some systems form XB51 without the three PdCl2 and Li cases.
    (Kozuch and Martin, JCTC 2013, 9, 1918.)
    Remaining systems from X40 (systems 11,12, 19-30).


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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_HAL59:PCH_PhBr"
  reference_value: 0.85
  setup:
    reaction_formula: "1 g_PCH_PhBr -> 1 g_PCH + 1 g_PhBr"
    reaction_geometries:
      g_PCH_PhBr: gmtkn55_HAL59:PCH_PhBr
      g_PCH: gmtkn55_HAL59:PCH
      g_PhBr: gmtkn55_HAL59:PhBr
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_HAL59:NCH_PhBr"
  reference_value: 1.15
  setup:
    reaction_formula: "1 g_NCH_PhBr -> 1 g_NCH + 1 g_PhBr"
    reaction_geometries:
      g_NCH_PhBr: gmtkn55_HAL59:NCH_PhBr
      g_NCH: gmtkn55_HAL59:NCH
      g_PhBr: gmtkn55_HAL59:PhBr
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_HAL59:NH3_PhBr"
  reference_value: 2.02
  setup:
    reaction_formula: "1 g_NH3_PhBr -> 1 g_NH3 + 1 g_PhBr"
    reaction_geometries:
      g_NH3_PhBr: gmtkn55_HAL59:NH3_PhBr
      g_NH3: gmtkn55_HAL59:NH3
      g_PhBr: gmtkn55_HAL59:PhBr
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_HAL59:MeI_PCH"
  reference_value: 0.85
  setup:
    reaction_formula: "1 g_MeI_PCH -> 1 g_MeI + 1 g_PCH"
    reaction_geometries:
      g_MeI_PCH: gmtkn55_HAL59:MeI_PCH
      g_MeI: gmtkn55_HAL59:MeI
      g_PCH: gmtkn55_HAL59:PCH
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_HAL59:MeI_NCH"
  reference_value: 1.42
  setup:
    reaction_formula: "1 g_MeI_NCH -> 1 g_MeI + 1 g_NCH"
    reaction_geometries:
      g_MeI_NCH: gmtkn55_HAL59:MeI_NCH
      g_MeI: gmtkn55_HAL59:MeI
      g_NCH: gmtkn55_HAL59:NCH
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_HAL59:MeI_NH3"
  reference_value: 2.73
  setup:
    reaction_formula: "1 g_MeI_NH3 -> 1 g_MeI + 1 g_NH3"
    reaction_geometries:
      g_MeI_NH3: gmtkn55_HAL59:MeI_NH3
      g_MeI: gmtkn55_HAL59:MeI
      g_NH3: gmtkn55_HAL59:NH3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_HAL59:PCH_PhI"
  reference_value: 0.92
  setup:
    reaction_formula: "1 g_PCH_PhI -> 1 g_PCH + 1 g_PhI"
    reaction_geometries:
      g_PCH_PhI: gmtkn55_HAL59:PCH_PhI
      g_PCH: gmtkn55_HAL59:PCH
      g_PhI: gmtkn55_HAL59:PhI
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_HAL59:NCH_PhI"
  reference_value: 1.87
  setup:
    reaction_formula: "1 g_NCH_PhI -> 1 g_NCH + 1 g_PhI"
    reaction_geometries:
      g_NCH_PhI: gmtkn55_HAL59:NCH_PhI
      g_NCH: gmtkn55_HAL59:NCH
      g_PhI: gmtkn55_HAL59:PhI
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_HAL59:NH3_PhI"
  reference_value: 3.33
  setup:
    reaction_formula: "1 g_NH3_PhI -> 1 g_NH3 + 1 g_PhI"
    reaction_geometries:
      g_NH3_PhI: gmtkn55_HAL59:NH3_PhI
      g_NH3: gmtkn55_HAL59:NH3
      g_PhI: gmtkn55_HAL59:PhI
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_HAL59:PCH_F3CI"
  reference_value: 0.89
  setup:
    reaction_formula: "1 g_PCH_F3CI -> 1 g_PCH + 1 g_F3CI"
    reaction_geometries:
      g_PCH_F3CI: gmtkn55_HAL59:PCH_F3CI
      g_PCH: gmtkn55_HAL59:PCH
      g_F3CI: gmtkn55_HAL59:F3CI
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_HAL59:NCH_F3CI"
  reference_value: 3.61
  setup:
    reaction_formula: "1 g_NCH_F3CI -> 1 g_NCH + 1 g_F3CI"
    reaction_geometries:
      g_NCH_F3CI: gmtkn55_HAL59:NCH_F3CI
      g_NCH: gmtkn55_HAL59:NCH
      g_F3CI: gmtkn55_HAL59:F3CI
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_HAL59:NH3_F3CI"
  reference_value: 5.88
  setup:
    reaction_formula: "1 g_NH3_F3CI -> 1 g_NH3 + 1 g_F3CI"
    reaction_geometries:
      g_NH3_F3CI: gmtkn55_HAL59:NH3_F3CI
      g_NH3: gmtkn55_HAL59:NH3
      g_F3CI: gmtkn55_HAL59:F3CI
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_HAL59:BrBr_PCH"
  reference_value: 1.18
  setup:
    reaction_formula: "1 g_BrBr_PCH -> 1 g_BrBr + 1 g_PCH"
    reaction_geometries:
      g_BrBr_PCH: gmtkn55_HAL59:BrBr_PCH
      g_BrBr: gmtkn55_HAL59:BrBr
      g_PCH: gmtkn55_HAL59:PCH
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_HAL59:BrBr_NCH"
  reference_value: 3.61
  setup:
    reaction_formula: "1 g_BrBr_NCH -> 1 g_BrBr + 1 g_NCH"
    reaction_geometries:
      g_BrBr_NCH: gmtkn55_HAL59:BrBr_NCH
      g_BrBr: gmtkn55_HAL59:BrBr
      g_NCH: gmtkn55_HAL59:NCH
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_HAL59:BrBr_NH3"
  reference_value: 7.29
  setup:
    reaction_formula: "1 g_BrBr_NH3 -> 1 g_BrBr + 1 g_NH3"
    reaction_geometries:
      g_BrBr_NH3: gmtkn55_HAL59:BrBr_NH3
      g_BrBr: gmtkn55_HAL59:BrBr
      g_NH3: gmtkn55_HAL59:NH3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_HAL59:PCH_NBS"
  reference_value: 1.19
  setup:
    reaction_formula: "1 g_PCH_NBS -> 1 g_PCH + 1 g_NBS"
    reaction_geometries:
      g_PCH_NBS: gmtkn55_HAL59:PCH_NBS
      g_PCH: gmtkn55_HAL59:PCH
      g_NBS: gmtkn55_HAL59:NBS
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_HAL59:NCH_NBS"
  reference_value: 4.32
  setup:
    reaction_formula: "1 g_NCH_NBS -> 1 g_NCH + 1 g_NBS"
    reaction_geometries:
      g_NCH_NBS: gmtkn55_HAL59:NCH_NBS
      g_NCH: gmtkn55_HAL59:NCH
      g_NBS: gmtkn55_HAL59:NBS
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_HAL59:NH3_NBS"
  reference_value: 8.02
  setup:
    reaction_formula: "1 g_NH3_NBS -> 1 g_NH3 + 1 g_NBS"
    reaction_geometries:
      g_NH3_NBS: gmtkn55_HAL59:NH3_NBS
      g_NH3: gmtkn55_HAL59:NH3
      g_NBS: gmtkn55_HAL59:NBS
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_HAL59:PCH_FCl"
  reference_value: 1.16
  setup:
    reaction_formula: "1 g_PCH_FCl -> 1 g_PCH + 1 g_FCl"
    reaction_geometries:
      g_PCH_FCl: gmtkn55_HAL59:PCH_FCl
      g_PCH: gmtkn55_HAL59:PCH
      g_FCl: gmtkn55_HAL59:FCl
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_HAL59:NCH_FCl"
  reference_value: 4.81
  setup:
    reaction_formula: "1 g_NCH_FCl -> 1 g_NCH + 1 g_FCl"
    reaction_geometries:
      g_NCH_FCl: gmtkn55_HAL59:NCH_FCl
      g_NCH: gmtkn55_HAL59:NCH
      g_FCl: gmtkn55_HAL59:FCl
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn55_HAL59:NH3_FCl"
  reference_value: 10.54
  setup:
    reaction_formula: "1 g_NH3_FCl -> 1 g_NH3 + 1 g_FCl"
    reaction_geometries:
      g_NH3_FCl: gmtkn55_HAL59:NH3_FCl
      g_NH3: gmtkn55_HAL59:NH3
      g_FCl: gmtkn55_HAL59:FCl
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn55_HAL59:PCH_NIS"
  reference_value: 1.53
  setup:
    reaction_formula: "1 g_PCH_NIS -> 1 g_PCH + 1 g_NIS"
    reaction_geometries:
      g_PCH_NIS: gmtkn55_HAL59:PCH_NIS
      g_PCH: gmtkn55_HAL59:PCH
      g_NIS: gmtkn55_HAL59:NIS
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn55_HAL59:NCH_NIS"
  reference_value: 5.91
  setup:
    reaction_formula: "1 g_NCH_NIS -> 1 g_NCH + 1 g_NIS"
    reaction_geometries:
      g_NCH_NIS: gmtkn55_HAL59:NCH_NIS
      g_NCH: gmtkn55_HAL59:NCH
      g_NIS: gmtkn55_HAL59:NIS
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn55_HAL59:NH3_NIS"
  reference_value: 10.99
  setup:
    reaction_formula: "1 g_NH3_NIS -> 1 g_NH3 + 1 g_NIS"
    reaction_geometries:
      g_NH3_NIS: gmtkn55_HAL59:NH3_NIS
      g_NH3: gmtkn55_HAL59:NH3
      g_NIS: gmtkn55_HAL59:NIS
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn55_HAL59:PCH_FBr"
  reference_value: 2.07
  setup:
    reaction_formula: "1 g_PCH_FBr -> 1 g_PCH + 1 g_FBr"
    reaction_geometries:
      g_PCH_FBr: gmtkn55_HAL59:PCH_FBr
      g_PCH: gmtkn55_HAL59:PCH
      g_FBr: gmtkn55_HAL59:FBr
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn55_HAL59:NCH_FBr"
  reference_value: 7.53
  setup:
    reaction_formula: "1 g_NCH_FBr -> 1 g_NCH + 1 g_FBr"
    reaction_geometries:
      g_NCH_FBr: gmtkn55_HAL59:NCH_FBr
      g_NCH: gmtkn55_HAL59:NCH
      g_FBr: gmtkn55_HAL59:FBr
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "27"
  shortname: "27"
  geometry: "gmtkn55_HAL59:NH3_FBr"
  reference_value: 15.30
  setup:
    reaction_formula: "1 g_NH3_FBr -> 1 g_NH3 + 1 g_FBr"
    reaction_geometries:
      g_NH3_FBr: gmtkn55_HAL59:NH3_FBr
      g_NH3: gmtkn55_HAL59:NH3
      g_FBr: gmtkn55_HAL59:FBr
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "28"
  shortname: "28"
  geometry: "gmtkn55_HAL59:FI_PCH"
  reference_value: 2.74
  setup:
    reaction_formula: "1 g_FI_PCH -> 1 g_FI + 1 g_PCH"
    reaction_geometries:
      g_FI_PCH: gmtkn55_HAL59:FI_PCH
      g_FI: gmtkn55_HAL59:FI
      g_PCH: gmtkn55_HAL59:PCH
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "29"
  shortname: "29"
  geometry: "gmtkn55_HAL59:FI_NCH"
  reference_value: 9.33
  setup:
    reaction_formula: "1 g_FI_NCH -> 1 g_FI + 1 g_NCH"
    reaction_geometries:
      g_FI_NCH: gmtkn55_HAL59:FI_NCH
      g_FI: gmtkn55_HAL59:FI
      g_NCH: gmtkn55_HAL59:NCH
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "30"
  shortname: "30"
  geometry: "gmtkn55_HAL59:FI_NH3"
  reference_value: 17.11
  setup:
    reaction_formula: "1 g_FI_NH3 -> 1 g_FI + 1 g_NH3"
    reaction_geometries:
      g_FI_NH3: gmtkn55_HAL59:FI_NH3
      g_FI: gmtkn55_HAL59:FI
      g_NH3: gmtkn55_HAL59:NH3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "31"
  shortname: "31"
  geometry: "gmtkn55_HAL59:MeI_FCCH"
  reference_value: 0.50
  setup:
    reaction_formula: "1 g_MeI_FCCH -> 1 g_MeI + 1 g_FCCH"
    reaction_geometries:
      g_MeI_FCCH: gmtkn55_HAL59:MeI_FCCH
      g_MeI: gmtkn55_HAL59:MeI
      g_FCCH: gmtkn55_HAL59:FCCH
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "32"
  shortname: "32"
  geometry: "gmtkn55_HAL59:BrBr_FCCH"
  reference_value: 0.74
  setup:
    reaction_formula: "1 g_BrBr_FCCH -> 1 g_BrBr + 1 g_FCCH"
    reaction_geometries:
      g_BrBr_FCCH: gmtkn55_HAL59:BrBr_FCCH
      g_BrBr: gmtkn55_HAL59:BrBr
      g_FCCH: gmtkn55_HAL59:FCCH
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "33"
  shortname: "33"
  geometry: "gmtkn55_HAL59:FI_FCCH"
  reference_value: 0.29
  setup:
    reaction_formula: "1 g_FI_FCCH -> 1 g_FI + 1 g_FCCH"
    reaction_geometries:
      g_FI_FCCH: gmtkn55_HAL59:FI_FCCH
      g_FI: gmtkn55_HAL59:FI
      g_FCCH: gmtkn55_HAL59:FCCH
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "34"
  shortname: "34"
  geometry: "gmtkn55_HAL59:MeI_FMe"
  reference_value: 1.70
  setup:
    reaction_formula: "1 g_MeI_FMe -> 1 g_MeI + 1 g_FMe"
    reaction_geometries:
      g_MeI_FMe: gmtkn55_HAL59:MeI_FMe
      g_MeI: gmtkn55_HAL59:MeI
      g_FMe: gmtkn55_HAL59:FMe
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "35"
  shortname: "35"
  geometry: "gmtkn55_HAL59:BrBr_FMe"
  reference_value: 2.87
  setup:
    reaction_formula: "1 g_BrBr_FMe -> 1 g_BrBr + 1 g_FMe"
    reaction_geometries:
      g_BrBr_FMe: gmtkn55_HAL59:BrBr_FMe
      g_BrBr: gmtkn55_HAL59:BrBr
      g_FMe: gmtkn55_HAL59:FMe
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "36"
  shortname: "36"
  geometry: "gmtkn55_HAL59:FI_FMe"
  reference_value: 5.97
  setup:
    reaction_formula: "1 g_FI_FMe -> 1 g_FI + 1 g_FMe"
    reaction_geometries:
      g_FI_FMe: gmtkn55_HAL59:FI_FMe
      g_FI: gmtkn55_HAL59:FI
      g_FMe: gmtkn55_HAL59:FMe
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "37"
  shortname: "37"
  geometry: "gmtkn55_HAL59:MeI_OCH2"
  reference_value: 2.39
  setup:
    reaction_formula: "1 g_MeI_OCH2 -> 1 g_MeI + 1 g_OCH2"
    reaction_geometries:
      g_MeI_OCH2: gmtkn55_HAL59:MeI_OCH2
      g_MeI: gmtkn55_HAL59:MeI
      g_OCH2: gmtkn55_HAL59:OCH2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "38"
  shortname: "38"
  geometry: "gmtkn55_HAL59:BrBr_OCH2"
  reference_value: 4.41
  setup:
    reaction_formula: "1 g_BrBr_OCH2 -> 1 g_BrBr + 1 g_OCH2"
    reaction_geometries:
      g_BrBr_OCH2: gmtkn55_HAL59:BrBr_OCH2
      g_BrBr: gmtkn55_HAL59:BrBr
      g_OCH2: gmtkn55_HAL59:OCH2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "39"
  shortname: "39"
  geometry: "gmtkn55_HAL59:FI_OCH2"
  reference_value: 9.94
  setup:
    reaction_formula: "1 g_FI_OCH2 -> 1 g_FI + 1 g_OCH2"
    reaction_geometries:
      g_FI_OCH2: gmtkn55_HAL59:FI_OCH2
      g_FI: gmtkn55_HAL59:FI
      g_OCH2: gmtkn55_HAL59:OCH2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "40"
  shortname: "40"
  geometry: "gmtkn55_HAL59:MeI_OPH3"
  reference_value: 3.34
  setup:
    reaction_formula: "1 g_MeI_OPH3 -> 1 g_MeI + 1 g_OPH3"
    reaction_geometries:
      g_MeI_OPH3: gmtkn55_HAL59:MeI_OPH3
      g_MeI: gmtkn55_HAL59:MeI
      g_OPH3: gmtkn55_HAL59:OPH3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "41"
  shortname: "41"
  geometry: "gmtkn55_HAL59:BrBr_OPH3"
  reference_value: 5.95
  setup:
    reaction_formula: "1 g_BrBr_OPH3 -> 1 g_BrBr + 1 g_OPH3"
    reaction_geometries:
      g_BrBr_OPH3: gmtkn55_HAL59:BrBr_OPH3
      g_BrBr: gmtkn55_HAL59:BrBr
      g_OPH3: gmtkn55_HAL59:OPH3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "42"
  shortname: "42"
  geometry: "gmtkn55_HAL59:FI_OPH3"
  reference_value: 13.36
  setup:
    reaction_formula: "1 g_FI_OPH3 -> 1 g_FI + 1 g_OPH3"
    reaction_geometries:
      g_FI_OPH3: gmtkn55_HAL59:FI_OPH3
      g_FI: gmtkn55_HAL59:FI
      g_OPH3: gmtkn55_HAL59:OPH3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "43"
  shortname: "43"
  geometry: "gmtkn55_HAL59:MeI_pyr"
  reference_value: 3.61
  setup:
    reaction_formula: "1 g_MeI_pyr -> 1 g_MeI + 1 g_pyr"
    reaction_geometries:
      g_MeI_pyr: gmtkn55_HAL59:MeI_pyr
      g_MeI: gmtkn55_HAL59:MeI
      g_pyr: gmtkn55_HAL59:pyr
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "44"
  shortname: "44"
  geometry: "gmtkn55_HAL59:BrBr_pyr"
  reference_value: 9.07
  setup:
    reaction_formula: "1 g_BrBr_pyr -> 1 g_BrBr + 1 g_pyr"
    reaction_geometries:
      g_BrBr_pyr: gmtkn55_HAL59:BrBr_pyr
      g_BrBr: gmtkn55_HAL59:BrBr
      g_pyr: gmtkn55_HAL59:pyr
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "45"
  shortname: "45"
  geometry: "gmtkn55_HAL59:FI_pyr"
  reference_value: 20.34
  setup:
    reaction_formula: "1 g_FI_pyr -> 1 g_FI + 1 g_pyr"
    reaction_geometries:
      g_FI_pyr: gmtkn55_HAL59:FI_pyr
      g_FI: gmtkn55_HAL59:FI
      g_pyr: gmtkn55_HAL59:pyr
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "46"
  shortname: "46"
  geometry: "gmtkn55_HAL59:11_benF3-benA"
  reference_value: 4.40
  setup:
    reaction_formula: "1 g_11_benF3-benAB -> 1 g_11_benF3-benA + 1 g_11_benF3-benB"
    reaction_geometries:
      g_11_benF3-benA: gmtkn55_HAL59:11_benF3-benA
      g_11_benF3-benB: gmtkn55_HAL59:11_benF3-benB
      g_11_benF3-benAB: gmtkn55_HAL59:11_benF3-benAB
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "47"
  shortname: "47"
  geometry: "gmtkn55_HAL59:12_benF6-benA"
  reference_value: 6.12
  setup:
    reaction_formula: "1 g_12_benF6-benAB -> 1 g_12_benF6-benA + 1 g_12_benF6-benB"
    reaction_geometries:
      g_12_benF6-benA: gmtkn55_HAL59:12_benF6-benA
      g_12_benF6-benB: gmtkn55_HAL59:12_benF6-benB
      g_12_benF6-benAB: gmtkn55_HAL59:12_benF6-benAB
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "48"
  shortname: "48"
  geometry: "gmtkn55_HAL59:19_benCl-acetoneA"
  reference_value: 1.49
  setup:
    reaction_formula: "1 g_19_benCl-acetoneAB -> 1 g_19_benCl-acetoneA + 1 g_19_benCl-acetoneB"
    reaction_geometries:
      g_19_benCl-acetoneA: gmtkn55_HAL59:19_benCl-acetoneA
      g_19_benCl-acetoneB: gmtkn55_HAL59:19_benCl-acetoneB
      g_19_benCl-acetoneAB: gmtkn55_HAL59:19_benCl-acetoneAB
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "49"
  shortname: "49"
  geometry: "gmtkn55_HAL59:20_benBr-acetoneA"
  reference_value: 2.43
  setup:
    reaction_formula: "1 g_20_benBr-acetoneAB -> 1 g_20_benBr-acetoneA + 1 g_20_benBr-acetoneB"
    reaction_geometries:
      g_20_benBr-acetoneA: gmtkn55_HAL59:20_benBr-acetoneA
      g_20_benBr-acetoneB: gmtkn55_HAL59:20_benBr-acetoneB
      g_20_benBr-acetoneAB: gmtkn55_HAL59:20_benBr-acetoneAB
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "50"
  shortname: "50"
  geometry: "gmtkn55_HAL59:21_benI-acetoneA"
  reference_value: 3.46
  setup:
    reaction_formula: "1 g_21_benI-acetoneAB -> 1 g_21_benI-acetoneA + 1 g_21_benI-acetoneB"
    reaction_geometries:
      g_21_benI-acetoneA: gmtkn55_HAL59:21_benI-acetoneA
      g_21_benI-acetoneB: gmtkn55_HAL59:21_benI-acetoneB
      g_21_benI-acetoneAB: gmtkn55_HAL59:21_benI-acetoneAB
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "51"
  shortname: "51"
  geometry: "gmtkn55_HAL59:22_benCl-Nm3A"
  reference_value: 2.11
  setup:
    reaction_formula: "1 g_22_benCl-Nm3AB -> 1 g_22_benCl-Nm3A + 1 g_22_benCl-Nm3B"
    reaction_geometries:
      g_22_benCl-Nm3A: gmtkn55_HAL59:22_benCl-Nm3A
      g_22_benCl-Nm3B: gmtkn55_HAL59:22_benCl-Nm3B
      g_22_benCl-Nm3AB: gmtkn55_HAL59:22_benCl-Nm3AB
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "52"
  shortname: "52"
  geometry: "gmtkn55_HAL59:23_benBr-Nm3A"
  reference_value: 3.78
  setup:
    reaction_formula: "1 g_23_benBr-Nm3AB -> 1 g_23_benBr-Nm3A + 1 g_23_benBr-Nm3B"
    reaction_geometries:
      g_23_benBr-Nm3A: gmtkn55_HAL59:23_benBr-Nm3A
      g_23_benBr-Nm3B: gmtkn55_HAL59:23_benBr-Nm3B
      g_23_benBr-Nm3AB: gmtkn55_HAL59:23_benBr-Nm3AB
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "53"
  shortname: "53"
  geometry: "gmtkn55_HAL59:24_benI-Nm3A"
  reference_value: 5.81
  setup:
    reaction_formula: "1 g_24_benI-Nm3AB -> 1 g_24_benI-Nm3A + 1 g_24_benI-Nm3B"
    reaction_geometries:
      g_24_benI-Nm3A: gmtkn55_HAL59:24_benI-Nm3A
      g_24_benI-Nm3B: gmtkn55_HAL59:24_benI-Nm3B
      g_24_benI-Nm3AB: gmtkn55_HAL59:24_benI-Nm3AB
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "54"
  shortname: "54"
  geometry: "gmtkn55_HAL59:25_benBr-mSHA"
  reference_value: 2.32
  setup:
    reaction_formula: "1 g_25_benBr-mSHAB -> 1 g_25_benBr-mSHA + 1 g_25_benBr-mSHB"
    reaction_geometries:
      g_25_benBr-mSHA: gmtkn55_HAL59:25_benBr-mSHA
      g_25_benBr-mSHB: gmtkn55_HAL59:25_benBr-mSHB
      g_25_benBr-mSHAB: gmtkn55_HAL59:25_benBr-mSHAB
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "55"
  shortname: "55"
  geometry: "gmtkn55_HAL59:26_benI-mSHA"
  reference_value: 3.08
  setup:
    reaction_formula: "1 g_26_benI-mSHAB -> 1 g_26_benI-mSHA + 1 g_26_benI-mSHB"
    reaction_geometries:
      g_26_benI-mSHA: gmtkn55_HAL59:26_benI-mSHA
      g_26_benI-mSHB: gmtkn55_HAL59:26_benI-mSHB
      g_26_benI-mSHAB: gmtkn55_HAL59:26_benI-mSHAB
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "56"
  shortname: "56"
  geometry: "gmtkn55_HAL59:27_CH3Br-benA"
  reference_value: 1.81
  setup:
    reaction_formula: "1 g_27_CH3Br-benAB -> 1 g_27_CH3Br-benA + 1 g_27_CH3Br-benB"
    reaction_geometries:
      g_27_CH3Br-benA: gmtkn55_HAL59:27_CH3Br-benA
      g_27_CH3Br-benB: gmtkn55_HAL59:27_CH3Br-benB
      g_27_CH3Br-benAB: gmtkn55_HAL59:27_CH3Br-benAB
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "57"
  shortname: "57"
  geometry: "gmtkn55_HAL59:28_CH3I-benA"
  reference_value: 2.48
  setup:
    reaction_formula: "1 g_28_CH3I-benAB -> 1 g_28_CH3I-benA + 1 g_28_CH3I-benB"
    reaction_geometries:
      g_28_CH3I-benA: gmtkn55_HAL59:28_CH3I-benA
      g_28_CH3I-benB: gmtkn55_HAL59:28_CH3I-benB
      g_28_CH3I-benAB: gmtkn55_HAL59:28_CH3I-benAB
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "58"
  shortname: "58"
  geometry: "gmtkn55_HAL59:29_CF3Br-benA"
  reference_value: 3.11
  setup:
    reaction_formula: "1 g_29_CF3Br-benAB -> 1 g_29_CF3Br-benA + 1 g_29_CF3Br-benB"
    reaction_geometries:
      g_29_CF3Br-benA: gmtkn55_HAL59:29_CF3Br-benA
      g_29_CF3Br-benB: gmtkn55_HAL59:29_CF3Br-benB
      g_29_CF3Br-benAB: gmtkn55_HAL59:29_CF3Br-benAB
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "59"
  shortname: "59"
  geometry: "gmtkn55_HAL59:30_CF3I-benA"
  reference_value: 3.91
  setup:
    reaction_formula: "1 g_30_CF3I-benAB -> 1 g_30_CF3I-benA + 1 g_30_CF3I-benB"
    reaction_geometries:
      g_30_CF3I-benA: gmtkn55_HAL59:30_CF3I-benA
      g_30_CF3I-benB: gmtkn55_HAL59:30_CF3I-benB
      g_30_CF3I-benAB: gmtkn55_HAL59:30_CF3I-benAB
  tags: ""