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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_TAUT15
  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 tautomers"
  method_geometry: "SCS-MP2/def2-QZVP (cos=1.1, css=2/3)"
  method_energy: |
    nonrelativistic W1-F12 reference
    Extrapolation exponent for the CCSDF12CORR=3.38 for reactions containing H and 2nd row atoms only
    Extrapolation exponent for the CCSDF12CORR=3.67 for reactions containing 3rd row atoms (thiol-thion here)

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_TAUT15:1a"
  reference_value: 4.30
  setup:
    reaction_formula: "1 g_1a -> 1 g_1b"
    reaction_geometries:
      g_1a: gmtkn55_TAUT15:1a
      g_1b: gmtkn55_TAUT15:1b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_TAUT15:2a"
  reference_value: 6.56
  setup:
    reaction_formula: "1 g_2a -> 1 g_2b"
    reaction_geometries:
      g_2a: gmtkn55_TAUT15:2a
      g_2b: gmtkn55_TAUT15:2b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_TAUT15:3a"
  reference_value: -5.44
  setup:
    reaction_formula: "1 g_3a -> 1 g_3b"
    reaction_geometries:
      g_3a: gmtkn55_TAUT15:3a
      g_3b: gmtkn55_TAUT15:3b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_TAUT15:3a"
  reference_value: 5.25
  setup:
    reaction_formula: "1 g_3a -> 1 g_3c"
    reaction_geometries:
      g_3a: gmtkn55_TAUT15:3a
      g_3c: gmtkn55_TAUT15:3c
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_TAUT15:3a"
  reference_value: 13.03
  setup:
    reaction_formula: "1 g_3a -> 1 g_3d"
    reaction_geometries:
      g_3a: gmtkn55_TAUT15:3a
      g_3d: gmtkn55_TAUT15:3d
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_TAUT15:4a"
  reference_value: 0.93
  setup:
    reaction_formula: "1 g_4a -> 1 g_4b"
    reaction_geometries:
      g_4a: gmtkn55_TAUT15:4a
      g_4b: gmtkn55_TAUT15:4b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_TAUT15:5a"
  reference_value: 0.74
  setup:
    reaction_formula: "1 g_5a -> 1 g_5b"
    reaction_geometries:
      g_5a: gmtkn55_TAUT15:5a
      g_5b: gmtkn55_TAUT15:5b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_TAUT15:5a"
  reference_value: 1.45
  setup:
    reaction_formula: "1 g_5a -> 1 g_5c"
    reaction_geometries:
      g_5a: gmtkn55_TAUT15:5a
      g_5c: gmtkn55_TAUT15:5c
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_TAUT15:6a"
  reference_value: -0.17
  setup:
    reaction_formula: "1 g_6a -> 1 g_6b"
    reaction_geometries:
      g_6a: gmtkn55_TAUT15:6a
      g_6b: gmtkn55_TAUT15:6b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_TAUT15:6a"
  reference_value: -0.87
  setup:
    reaction_formula: "1 g_6a -> 1 g_6c"
    reaction_geometries:
      g_6a: gmtkn55_TAUT15:6a
      g_6c: gmtkn55_TAUT15:6c
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_TAUT15:6a"
  reference_value: 2.85
  setup:
    reaction_formula: "1 g_6a -> 1 g_6d"
    reaction_geometries:
      g_6a: gmtkn55_TAUT15:6a
      g_6d: gmtkn55_TAUT15:6d
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_TAUT15:7a"
  reference_value: 2.15
  setup:
    reaction_formula: "1 g_7a -> 1 g_7b"
    reaction_geometries:
      g_7a: gmtkn55_TAUT15:7a
      g_7b: gmtkn55_TAUT15:7b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_TAUT15:8a"
  reference_value: 0.55
  setup:
    reaction_formula: "1 g_8a -> 1 g_8b"
    reaction_geometries:
      g_8a: gmtkn55_TAUT15:8a
      g_8b: gmtkn55_TAUT15:8b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_TAUT15:9a"
  reference_value: 0.95
  setup:
    reaction_formula: "1 g_9a -> 1 g_9b"
    reaction_geometries:
      g_9a: gmtkn55_TAUT15:9a
      g_9b: gmtkn55_TAUT15:9b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_TAUT15:10a"
  reference_value: -0.45
  setup:
    reaction_formula: "1 g_10a -> 1 g_10b"
    reaction_geometries:
      g_10a: gmtkn55_TAUT15:10a
      g_10b: gmtkn55_TAUT15:10b
  tags: ""