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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_BHDIV10
  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: "Diverse reaction barrier heights"
  method_geometry: "PBEh-3c"
  method_energy: "nonrel. W2-F12 and W1-F12 (barriers 3 and 7)"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_BHDIV10:ed1"
  reference_value: 25.65
  setup:
    reaction_formula: "1 g_ed1 -> 1 g_ts1"
    reaction_geometries:
      g_ed1: gmtkn55_BHDIV10:ed1
      g_ts1: gmtkn55_BHDIV10:ts1
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_BHDIV10:ed2"
  reference_value: 56.90
  setup:
    reaction_formula: "1 g_ed2 -> 1 g_ts2"
    reaction_geometries:
      g_ed2: gmtkn55_BHDIV10:ed2
      g_ts2: gmtkn55_BHDIV10:ts2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_BHDIV10:ed3"
  reference_value: 36.53
  setup:
    reaction_formula: "1 g_ed3 -> 1 g_ts3"
    reaction_geometries:
      g_ed3: gmtkn55_BHDIV10:ed3
      g_ts3: gmtkn55_BHDIV10:ts3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_BHDIV10:ed4"
  reference_value: 96.17
  setup:
    reaction_formula: "1 g_ed4 -> 1 g_ts4"
    reaction_geometries:
      g_ed4: gmtkn55_BHDIV10:ed4
      g_ts4: gmtkn55_BHDIV10:ts4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_BHDIV10:ed5"
  reference_value: 15.94
  setup:
    reaction_formula: "1 g_ed5 -> 1 g_ts5"
    reaction_geometries:
      g_ed5: gmtkn55_BHDIV10:ed5
      g_ts5: gmtkn55_BHDIV10:ts5
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_BHDIV10:ed6"
  reference_value: 13.64
  setup:
    reaction_formula: "1 g_ed6 -> 1 g_ts6"
    reaction_geometries:
      g_ed6: gmtkn55_BHDIV10:ed6
      g_ts6: gmtkn55_BHDIV10:ts6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_BHDIV10:ed7"
  reference_value: 27.49
  setup:
    reaction_formula: "1 g_ed7 -> 1 g_ts7"
    reaction_geometries:
      g_ed7: gmtkn55_BHDIV10:ed7
      g_ts7: gmtkn55_BHDIV10:ts7
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_BHDIV10:ed8"
  reference_value: 50.24
  setup:
    reaction_formula: "1 g_ed8 -> 1 g_ts8"
    reaction_geometries:
      g_ed8: gmtkn55_BHDIV10:ed8
      g_ts8: gmtkn55_BHDIV10:ts8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_BHDIV10:ed9"
  reference_value: 65.84
  setup:
    reaction_formula: "1 g_ed9 -> 1 g_ts9"
    reaction_geometries:
      g_ed9: gmtkn55_BHDIV10:ed9
      g_ts9: gmtkn55_BHDIV10:ts9
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_BHDIV10:ed10"
  reference_value: 64.93
  setup:
    reaction_formula: "1 g_ed10 -> 1 g_ts10"
    reaction_geometries:
      g_ed10: gmtkn55_BHDIV10:ed10
      g_ts10: gmtkn55_BHDIV10:ts10
  tags: ""