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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_RG18
  references: 
    "10.1063/1.3382344": "S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys., 2010, 132, 154104."

  text: "Interaction energies in rare-gas complexes"
  method_geometry: "Ne2, Ar2, Kr : from RG6, monomers: W4-11, rest: TPSS-D3(BJ)/def2-TZVP"
  method_energy: "CP corrected CCSD(T)/CBS(aug-cc-pVTZ/aug-cc-pVQZ)"

  notes: |
    There was an error in the published data in the entry no. 3; here it is fixed.

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_RG18:ne2"
  reference_value: 0.08
  setup:
    reaction_formula: "1 g_ne2 -> 2 g_ne"
    reaction_geometries:
      g_ne2: gmtkn55_RG18:ne2
      g_ne: gmtkn55_RG18:ne
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_RG18:ar2"
  reference_value: 0.27
  setup:
    reaction_formula: "1 g_ar2 -> 2 g_ar"
    reaction_geometries:
      g_ar2: gmtkn55_RG18:ar2
      g_ar: gmtkn55_RG18:ar
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_RG18:kr2"
  reference_value: 0.40
  setup:
    reaction_formula: "1 g_kr2 -> 2 g_kr"
    reaction_geometries:
      g_kr2: gmtkn55_RG18:kr2
      g_kr: gmtkn55_RG18:kr
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_RG18:ne3"
  reference_value: 0.27
  setup:
    reaction_formula: "1 g_ne3 -> 3 g_ne"
    reaction_geometries:
      g_ne3: gmtkn55_RG18:ne3
      g_ne: gmtkn55_RG18:ne
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_RG18:ar3"
  reference_value: 0.77
  setup:
    reaction_formula: "1 g_ar3 -> 3 g_ar"
    reaction_geometries:
      g_ar3: gmtkn55_RG18:ar3
      g_ar: gmtkn55_RG18:ar
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_RG18:kr3"
  reference_value: 1.18
  setup:
    reaction_formula: "1 g_kr3 -> 3 g_kr"
    reaction_geometries:
      g_kr3: gmtkn55_RG18:kr3
      g_kr: gmtkn55_RG18:kr
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_RG18:ne4"
  reference_value: 0.54
  setup:
    reaction_formula: "1 g_ne4 -> 4 g_ne"
    reaction_geometries:
      g_ne4: gmtkn55_RG18:ne4
      g_ne: gmtkn55_RG18:ne
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_RG18:ar4"
  reference_value: 1.51
  setup:
    reaction_formula: "1 g_ar4 -> 4 g_ar"
    reaction_geometries:
      g_ar4: gmtkn55_RG18:ar4
      g_ar: gmtkn55_RG18:ar
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_RG18:ne6"
  reference_value: 1.13
  setup:
    reaction_formula: "1 g_ne6 -> 6 g_ne"
    reaction_geometries:
      g_ne6: gmtkn55_RG18:ne6
      g_ne: gmtkn55_RG18:ne
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_RG18:hfNe"
  reference_value: 0.23
  setup:
    reaction_formula: "1 g_hfNe -> 1 g_ne + 1 g_hf"
    reaction_geometries:
      g_hfNe: gmtkn55_RG18:hfNe
      g_ne: gmtkn55_RG18:ne
      g_hf: gmtkn55_RG18:hf
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_RG18:hfAr"
  reference_value: 0.59
  setup:
    reaction_formula: "1 g_hfAr -> 1 g_ar + 1 g_hf"
    reaction_geometries:
      g_hfAr: gmtkn55_RG18:hfAr
      g_ar: gmtkn55_RG18:ar
      g_hf: gmtkn55_RG18:hf
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_RG18:hfKr"
  reference_value: 0.72
  setup:
    reaction_formula: "1 g_hfKr -> 1 g_kr + 1 g_hf"
    reaction_geometries:
      g_hfKr: gmtkn55_RG18:hfKr
      g_kr: gmtkn55_RG18:kr
      g_hf: gmtkn55_RG18:hf
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_RG18:c2h2Ne"
  reference_value: 0.12
  setup:
    reaction_formula: "1 g_c2h2Ne -> 1 g_ne + 1 g_c2h2"
    reaction_geometries:
      g_c2h2Ne: gmtkn55_RG18:c2h2Ne
      g_ne: gmtkn55_RG18:ne
      g_c2h2: gmtkn55_RG18:c2h2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_RG18:c2h2Ar"
  reference_value: 0.33
  setup:
    reaction_formula: "1 g_c2h2Ar -> 1 g_ar + 1 g_c2h2"
    reaction_geometries:
      g_c2h2Ar: gmtkn55_RG18:c2h2Ar
      g_ar: gmtkn55_RG18:ar
      g_c2h2: gmtkn55_RG18:c2h2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_RG18:c2h6Ne"
  reference_value: 0.24
  setup:
    reaction_formula: "1 g_c2h6Ne -> 1 g_ne + 1 g_c2h6"
    reaction_geometries:
      g_c2h6Ne: gmtkn55_RG18:c2h6Ne
      g_ne: gmtkn55_RG18:ne
      g_c2h6: gmtkn55_RG18:c2h6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_RG18:c2h6Ar"
  reference_value: 0.54
  setup:
    reaction_formula: "1 g_c2h6Ar -> 1 g_ar + 1 g_c2h6"
    reaction_geometries:
      g_c2h6Ar: gmtkn55_RG18:c2h6Ar
      g_ar: gmtkn55_RG18:ar
      g_c2h6: gmtkn55_RG18:c2h6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_RG18:bzNe"
  reference_value: 0.40
  setup:
    reaction_formula: "1 g_bzNe -> 1 g_ne + 1 g_bz"
    reaction_geometries:
      g_bzNe: gmtkn55_RG18:bzNe
      g_ne: gmtkn55_RG18:ne
      g_bz: gmtkn55_RG18:bz
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_RG18:bzAr"
  reference_value: 1.12
  setup:
    reaction_formula: "1 g_bzAr -> 1 g_ar + 1 g_bz"
    reaction_geometries:
      g_bzAr: gmtkn55_RG18:bzAr
      g_ar: gmtkn55_RG18:ar
      g_bz: gmtkn55_RG18:bz
  tags: ""