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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_ICONF
  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 in conformers of inorganic systems"
  method_geometry: "TPSS-D3(BJ)/def2-TZVP"
  method_energy: "W1-F12 (without spin-orbit and DBOC)"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_ICONF:N3H5_1"
  reference_value: 0.90
  setup:
    reaction_formula: "1 g_N3H5_1 -> 1 g_N3H5_2"
    reaction_geometries:
      g_N3H5_1: gmtkn55_ICONF:N3H5_1
      g_N3H5_2: gmtkn55_ICONF:N3H5_2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_ICONF:N3H5_1"
  reference_value: 5.29
  setup:
    reaction_formula: "1 g_N3H5_1 -> 1 g_N3H5_3"
    reaction_geometries:
      g_N3H5_1: gmtkn55_ICONF:N3H5_1
      g_N3H5_3: gmtkn55_ICONF:N3H5_3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_ICONF:N4H6_1"
  reference_value: 0.13
  setup:
    reaction_formula: "1 g_N4H6_1 -> 1 g_N4H6_2"
    reaction_geometries:
      g_N4H6_1: gmtkn55_ICONF:N4H6_1
      g_N4H6_2: gmtkn55_ICONF:N4H6_2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_ICONF:N4H6_1"
  reference_value: 2.33
  setup:
    reaction_formula: "1 g_N4H6_1 -> 1 g_N4H6_3"
    reaction_geometries:
      g_N4H6_1: gmtkn55_ICONF:N4H6_1
      g_N4H6_3: gmtkn55_ICONF:N4H6_3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_ICONF:N3P3H12_1"
  reference_value: 12.16
  setup:
    reaction_formula: "1 g_N3P3H12_1 -> 1 g_N3P3H12_2"
    reaction_geometries:
      g_N3P3H12_1: gmtkn55_ICONF:N3P3H12_1
      g_N3P3H12_2: gmtkn55_ICONF:N3P3H12_2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_ICONF:SI5H12_1"
  reference_value: 0.10
  setup:
    reaction_formula: "1 g_SI5H12_1 -> 1 g_SI5H12_2"
    reaction_geometries:
      g_SI5H12_1: gmtkn55_ICONF:SI5H12_1
      g_SI5H12_2: gmtkn55_ICONF:SI5H12_2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_ICONF:SI5H12_1"
  reference_value: 1.03
  setup:
    reaction_formula: "1 g_SI5H12_1 -> 1 g_SI5H12_3"
    reaction_geometries:
      g_SI5H12_1: gmtkn55_ICONF:SI5H12_1
      g_SI5H12_3: gmtkn55_ICONF:SI5H12_3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_ICONF:SI5H12_1"
  reference_value: 3.51
  setup:
    reaction_formula: "1 g_SI5H12_1 -> 1 g_SI5H12_4"
    reaction_geometries:
      g_SI5H12_1: gmtkn55_ICONF:SI5H12_1
      g_SI5H12_4: gmtkn55_ICONF:SI5H12_4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_ICONF:SI6H12_1"
  reference_value: 1.69
  setup:
    reaction_formula: "1 g_SI6H12_1 -> 1 g_SI6H12_2"
    reaction_geometries:
      g_SI6H12_1: gmtkn55_ICONF:SI6H12_1
      g_SI6H12_2: gmtkn55_ICONF:SI6H12_2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_ICONF:P7H7_1"
  reference_value: 1.40
  setup:
    reaction_formula: "1 g_P7H7_1 -> 1 g_P7H7_2"
    reaction_geometries:
      g_P7H7_1: gmtkn55_ICONF:P7H7_1
      g_P7H7_2: gmtkn55_ICONF:P7H7_2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_ICONF:S4O4_1"
  reference_value: 4.39
  setup:
    reaction_formula: "1 g_S4O4_1 -> 1 g_S4O4_2"
    reaction_geometries:
      g_S4O4_1: gmtkn55_ICONF:S4O4_1
      g_S4O4_2: gmtkn55_ICONF:S4O4_2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_ICONF:S8_1"
  reference_value: 9.16
  setup:
    reaction_formula: "1 g_S8_1 -> 1 g_S8_2"
    reaction_geometries:
      g_S8_1: gmtkn55_ICONF:S8_1
      g_S8_2: gmtkn55_ICONF:S8_2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_ICONF:H2S2O7_1"
  reference_value: 0.55
  setup:
    reaction_formula: "1 g_H2S2O7_1 -> 1 g_H2S2O7_2"
    reaction_geometries:
      g_H2S2O7_1: gmtkn55_ICONF:H2S2O7_1
      g_H2S2O7_2: gmtkn55_ICONF:H2S2O7_2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_ICONF:H2S2O7_1"
  reference_value: 3.55
  setup:
    reaction_formula: "1 g_H2S2O7_1 -> 1 g_H2S2O7_3"
    reaction_geometries:
      g_H2S2O7_1: gmtkn55_ICONF:H2S2O7_1
      g_H2S2O7_3: gmtkn55_ICONF:H2S2O7_3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_ICONF:H4P2O7_1"
  reference_value: 1.33
  setup:
    reaction_formula: "1 g_H4P2O7_1 -> 1 g_H4P2O7_2"
    reaction_geometries:
      g_H4P2O7_1: gmtkn55_ICONF:H4P2O7_1
      g_H4P2O7_2: gmtkn55_ICONF:H4P2O7_2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_ICONF:H4P2O7_1"
  reference_value: 3.66
  setup:
    reaction_formula: "1 g_H4P2O7_1 -> 1 g_H4P2O7_3"
    reaction_geometries:
      g_H4P2O7_1: gmtkn55_ICONF:H4P2O7_1
      g_H4P2O7_3: gmtkn55_ICONF:H4P2O7_3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_ICONF:H4P2O7_1"
  reference_value: 4.35
  setup:
    reaction_formula: "1 g_H4P2O7_1 -> 1 g_H4P2O7_4"
    reaction_geometries:
      g_H4P2O7_1: gmtkn55_ICONF:H4P2O7_1
      g_H4P2O7_4: gmtkn55_ICONF:H4P2O7_4
  tags: ""