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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_C60ISO
  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: "Relative energies between C60 isomers"
  method_geometry: ""
  method_energy: "DLPNO-CCSD(T), TCutPairs 1e-5 Eh, newly developed extrapolation scheme 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_C60ISO:1"
  reference_value: 37.40
  setup:
    reaction_formula: "1 g_1 -> 1 g_2"
    reaction_geometries:
      g_1: gmtkn55_C60ISO:1
      g_2: gmtkn55_C60ISO:2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_C60ISO:1"
  reference_value: 56.87
  setup:
    reaction_formula: "1 g_1 -> 1 g_3"
    reaction_geometries:
      g_1: gmtkn55_C60ISO:1
      g_3: gmtkn55_C60ISO:3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_C60ISO:1"
  reference_value: 56.89
  setup:
    reaction_formula: "1 g_1 -> 1 g_4"
    reaction_geometries:
      g_1: gmtkn55_C60ISO:1
      g_4: gmtkn55_C60ISO:4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_C60ISO:1"
  reference_value: 69.89
  setup:
    reaction_formula: "1 g_1 -> 1 g_5"
    reaction_geometries:
      g_1: gmtkn55_C60ISO:1
      g_5: gmtkn55_C60ISO:5
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_C60ISO:1"
  reference_value: 100.48
  setup:
    reaction_formula: "1 g_1 -> 1 g_6"
    reaction_geometries:
      g_1: gmtkn55_C60ISO:1
      g_6: gmtkn55_C60ISO:6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_C60ISO:1"
  reference_value: 111.72
  setup:
    reaction_formula: "1 g_1 -> 1 g_7"
    reaction_geometries:
      g_1: gmtkn55_C60ISO:1
      g_7: gmtkn55_C60ISO:7
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_C60ISO:1"
  reference_value: 142.18
  setup:
    reaction_formula: "1 g_1 -> 1 g_8"
    reaction_geometries:
      g_1: gmtkn55_C60ISO:1
      g_8: gmtkn55_C60ISO:8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_C60ISO:1"
  reference_value: 143.96
  setup:
    reaction_formula: "1 g_1 -> 1 g_9"
    reaction_geometries:
      g_1: gmtkn55_C60ISO:1
      g_9: gmtkn55_C60ISO:9
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_C60ISO:1"
  reference_value: 164.88
  setup:
    reaction_formula: "1 g_1 -> 1 g_10"
    reaction_geometries:
      g_1: gmtkn55_C60ISO:1
      g_10: gmtkn55_C60ISO:10
  tags: ""