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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_CARBHB12
  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: "Hydrogen-bonded complexes between carbene analogues and H2O, NH3, or HCl"
  method_geometry: "PBEh-3c, in some cases only partial optimization"
  method_energy: "W2-F12 w/o CP correction and geometry relaxation"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_CARBHB12:1O"
  reference_value: 5.370
  setup:
    reaction_formula: "1 g_1O -> 1 g_1O_A + 1 g_1O_B"
    reaction_geometries:
      g_1O: gmtkn55_CARBHB12:1O
      g_1O_A: gmtkn55_CARBHB12:1O_A
      g_1O_B: gmtkn55_CARBHB12:1O_B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_CARBHB12:2O"
  reference_value: 6.047
  setup:
    reaction_formula: "1 g_2O -> 1 g_2O_A + 1 g_2O_B"
    reaction_geometries:
      g_2O: gmtkn55_CARBHB12:2O
      g_2O_A: gmtkn55_CARBHB12:2O_A
      g_2O_B: gmtkn55_CARBHB12:2O_B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_CARBHB12:3O"
  reference_value: 2.421
  setup:
    reaction_formula: "1 g_3O -> 1 g_3O_A + 1 g_3O_B"
    reaction_geometries:
      g_3O: gmtkn55_CARBHB12:3O
      g_3O_A: gmtkn55_CARBHB12:3O_A
      g_3O_B: gmtkn55_CARBHB12:3O_B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_CARBHB12:4O"
  reference_value: 9.967
  setup:
    reaction_formula: "1 g_4O -> 1 g_4O_A + 1 g_4O_B"
    reaction_geometries:
      g_4O: gmtkn55_CARBHB12:4O
      g_4O_A: gmtkn55_CARBHB12:4O_A
      g_4O_B: gmtkn55_CARBHB12:4O_B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_CARBHB12:1N"
  reference_value: 2.357
  setup:
    reaction_formula: "1 g_1N -> 1 g_1N_A + 1 g_1N_B"
    reaction_geometries:
      g_1N: gmtkn55_CARBHB12:1N
      g_1N_A: gmtkn55_CARBHB12:1N_A
      g_1N_B: gmtkn55_CARBHB12:1N_B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_CARBHB12:2N"
  reference_value: 3.021
  setup:
    reaction_formula: "1 g_2N -> 1 g_2N_A + 1 g_2N_B"
    reaction_geometries:
      g_2N: gmtkn55_CARBHB12:2N
      g_2N_A: gmtkn55_CARBHB12:2N_A
      g_2N_B: gmtkn55_CARBHB12:2N_B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_CARBHB12:3N"
  reference_value: 1.205
  setup:
    reaction_formula: "1 g_3N -> 1 g_3N_A + 1 g_3N_B"
    reaction_geometries:
      g_3N: gmtkn55_CARBHB12:3N
      g_3N_A: gmtkn55_CARBHB12:3N_A
      g_3N_B: gmtkn55_CARBHB12:3N_B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_CARBHB12:4N"
  reference_value: 4.177
  setup:
    reaction_formula: "1 g_4N -> 1 g_4N_A + 1 g_4N_B"
    reaction_geometries:
      g_4N: gmtkn55_CARBHB12:4N
      g_4N_A: gmtkn55_CARBHB12:4N_A
      g_4N_B: gmtkn55_CARBHB12:4N_B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_CARBHB12:1CL"
  reference_value: 7.839
  setup:
    reaction_formula: "1 g_1CL -> 1 g_1CL_A + 1 g_1CL_B"
    reaction_geometries:
      g_1CL: gmtkn55_CARBHB12:1CL
      g_1CL_A: gmtkn55_CARBHB12:1CL_A
      g_1CL_B: gmtkn55_CARBHB12:1CL_B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_CARBHB12:2CL"
  reference_value: 10.483
  setup:
    reaction_formula: "1 g_2CL -> 1 g_2CL_A + 1 g_2CL_B"
    reaction_geometries:
      g_2CL: gmtkn55_CARBHB12:2CL
      g_2CL_A: gmtkn55_CARBHB12:2CL_A
      g_2CL_B: gmtkn55_CARBHB12:2CL_B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_CARBHB12:3CL"
  reference_value: 3.241
  setup:
    reaction_formula: "1 g_3CL -> 1 g_3CL_A + 1 g_3CL_B"
    reaction_geometries:
      g_3CL: gmtkn55_CARBHB12:3CL
      g_3CL_A: gmtkn55_CARBHB12:3CL_A
      g_3CL_B: gmtkn55_CARBHB12:3CL_B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_CARBHB12:4CL"
  reference_value: 16.296
  setup:
    reaction_formula: "1 g_4CL -> 1 g_4CL_A + 1 g_4CL_B"
    reaction_geometries:
      g_4CL: gmtkn55_CARBHB12:4CL
      g_4CL_A: gmtkn55_CARBHB12:4CL_A
      g_4CL_B: gmtkn55_CARBHB12:4CL_B
  tags: ""