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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_ADIM6
  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: "Interaction energies of n-alkane dimers"
  method_geometry: ""
  method_energy: "W1-F12, for 6 and 7 with TM"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_ADIM6:AM2"
  reference_value: 1.34
  setup:
    reaction_formula: "1 g_AD2 -> 2 g_AM2"
    reaction_geometries:
      g_AM2: gmtkn55_ADIM6:AM2
      g_AD2: gmtkn55_ADIM6:AD2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_ADIM6:AM3"
  reference_value: 1.99
  setup:
    reaction_formula: "1 g_AD3 -> 2 g_AM3"
    reaction_geometries:
      g_AM3: gmtkn55_ADIM6:AM3
      g_AD3: gmtkn55_ADIM6:AD3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_ADIM6:AM4"
  reference_value: 2.89
  setup:
    reaction_formula: "1 g_AD4 -> 2 g_AM4"
    reaction_geometries:
      g_AM4: gmtkn55_ADIM6:AM4
      g_AD4: gmtkn55_ADIM6:AD4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_ADIM6:AM5"
  reference_value: 3.78
  setup:
    reaction_formula: "1 g_AD5 -> 2 g_AM5"
    reaction_geometries:
      g_AM5: gmtkn55_ADIM6:AM5
      g_AD5: gmtkn55_ADIM6:AD5
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_ADIM6:AM6"
  reference_value: 4.60
  setup:
    reaction_formula: "1 g_AD6 -> 2 g_AM6"
    reaction_geometries:
      g_AM6: gmtkn55_ADIM6:AM6
      g_AD6: gmtkn55_ADIM6:AD6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_ADIM6:AM7"
  reference_value: 5.55
  setup:
    reaction_formula: "1 g_AD7 -> 2 g_AM7"
    reaction_geometries:
      g_AM7: gmtkn55_ADIM6:AM7
      g_AD7: gmtkn55_ADIM6:AD7
  tags: ""