--- !ruby/object:ProtocolDataset::DataSet 
#===============================================================================
# Reference method
#===============================================================================
# See the paper

#===============================================================================
# Data set description
#===============================================================================

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_ADIM6
  references: 
    "10.1063/1.3382344": "Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H J. Chem. Phys. 2010, 132, 154104."
  text: "interaction energies of n-alkane dimers"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn_ADIM6:AM2"
  reference_value: 1.30
  setup:
    reaction_formula: "1 g_AD2 -> 2 g_AM2"
    reaction_geometries:
      g_AM2: gmtkn_ADIM6:AM2
      g_AD2: gmtkn_ADIM6:AD2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_ADIM6:AM3"
  reference_value: 1.97
  setup:
    reaction_formula: "1 g_AD3 -> 2 g_AM3"
    reaction_geometries:
      g_AM3: gmtkn_ADIM6:AM3
      g_AD3: gmtkn_ADIM6:AD3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_ADIM6:AM4"
  reference_value: 2.79
  setup:
    reaction_formula: "1 g_AD4 -> 2 g_AM4"
    reaction_geometries:
      g_AM4: gmtkn_ADIM6:AM4
      g_AD4: gmtkn_ADIM6:AD4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_ADIM6:AM5"
  reference_value: 3.68
  setup:
    reaction_formula: "1 g_AD5 -> 2 g_AM5"
    reaction_geometries:
      g_AM5: gmtkn_ADIM6:AM5
      g_AD5: gmtkn_ADIM6:AD5
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_ADIM6:AM6"
  reference_value: 4.61
  setup:
    reaction_formula: "1 g_AD6 -> 2 g_AM6"
    reaction_geometries:
      g_AM6: gmtkn_ADIM6:AM6
      g_AD6: gmtkn_ADIM6:AD6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_ADIM6:AM7"
  reference_value: 5.60
  setup:
    reaction_formula: "1 g_AD7 -> 2 g_AM7"
    reaction_geometries:
      g_AM7: gmtkn_ADIM6:AM7
      g_AD7: gmtkn_ADIM6:AD7
  tags: ""

#===============================================================================
# Alternative data
#===============================================================================

alternative_reference:
  "HF/CBS": !ruby/object:ProtocolDataset::DataSetReference
    method_energy: "Extrapolated from def2-TZVPP and def2-QZVP"
    references:
      "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688."
    values: [ -0.84, -1.4, -2.05, -2.66, -3.42, -4.22 ]

  "MP2/CBS": !ruby/object:ProtocolDataset::DataSetReference
    method_energy: "Extrapolated from def2-TZVPP and def2-QZVP"
    references:
      "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688."
    values: [ 1.37, 2.11, 3.06, 4.01, 4.98, 6.03 ]

  "SCS-MP2/CBS": !ruby/object:ProtocolDataset::DataSetReference
    method_energy: "Extrapolated from def2-TZVPP and def2-QZVP"
    references:
      "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688."
    values: [ 0.88, 1.34, 1.95, 2.55, 3.15, 3.77 ]