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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_WCPT18
  references: 
    "10.1021/jp301499y": "A. Karton, R. J. O'Reilly,L. Radom, J. Phys. Chem. A, 2012, 116, 4211-4221."

  text: "Proton-transfer barriers in uncatalysed and water-catalysed reactions"
  method_geometry: ""
  method_energy: "W2.2//B3LYP/A'VTZ"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_WCPT18:reac1"
  reference_value: 36.76
  setup:
    reaction_formula: "1 g_reac1 -> 1 g_ts1"
    reaction_geometries:
      g_reac1: gmtkn55_WCPT18:reac1
      g_ts1: gmtkn55_WCPT18:ts1
  group: "uncatalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_WCPT18:reac2"
  reference_value: 36.21
  setup:
    reaction_formula: "1 g_reac2 -> 1 g_ts2"
    reaction_geometries:
      g_reac2: gmtkn55_WCPT18:reac2
      g_ts2: gmtkn55_WCPT18:ts2
  group: "uncatalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_WCPT18:reac3"
  reference_value: 60.95
  setup:
    reaction_formula: "1 g_reac3 -> 1 g_ts3"
    reaction_geometries:
      g_reac3: gmtkn55_WCPT18:reac3
      g_ts3: gmtkn55_WCPT18:ts3
  group: "uncatalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_WCPT18:reac4"
  reference_value: 47.52
  setup:
    reaction_formula: "1 g_reac4 -> 1 g_ts4"
    reaction_geometries:
      g_reac4: gmtkn55_WCPT18:reac4
      g_ts4: gmtkn55_WCPT18:ts4
  group: "uncatalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_WCPT18:reac5"
  reference_value: 65.68
  setup:
    reaction_formula: "1 g_reac5 -> 1 g_ts5"
    reaction_geometries:
      g_reac5: gmtkn55_WCPT18:reac5
      g_ts5: gmtkn55_WCPT18:ts5
  group: "uncatalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_WCPT18:reac6"
  reference_value: 81.24
  setup:
    reaction_formula: "1 g_reac6 -> 1 g_ts6"
    reaction_geometries:
      g_reac6: gmtkn55_WCPT18:reac6
      g_ts6: gmtkn55_WCPT18:ts6
  group: "uncatalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_WCPT18:reac7"
  reference_value: 32.00
  setup:
    reaction_formula: "1 g_reac7 -> 1 g_ts7"
    reaction_geometries:
      g_reac7: gmtkn55_WCPT18:reac7
      g_ts7: gmtkn55_WCPT18:ts7
  group: "uncatalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_WCPT18:reac8"
  reference_value: 28.97
  setup:
    reaction_formula: "1 g_reac8 -> 1 g_ts8"
    reaction_geometries:
      g_reac8: gmtkn55_WCPT18:reac8
      g_ts8: gmtkn55_WCPT18:ts8
  group: "uncatalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_WCPT18:reac9"
  reference_value: 58.80
  setup:
    reaction_formula: "1 g_reac9 -> 1 g_ts9"
    reaction_geometries:
      g_reac9: gmtkn55_WCPT18:reac9
      g_ts9: gmtkn55_WCPT18:ts9
  group: "uncatalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_WCPT18:reac1"
  reference_value: 5.40
  setup:
    reaction_formula: "1 g_reac1 + 1 g_h2o -> 1 g_ts1h2o"
    reaction_geometries:
      g_reac1: gmtkn55_WCPT18:reac1
      g_h2o: gmtkn55_WCPT18:h2o
      g_ts1h2o: gmtkn55_WCPT18:ts1h2o
  group: "H2O-catalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_WCPT18:reac2"
  reference_value: 2.68
  setup:
    reaction_formula: "1 g_reac2 + 1 g_h2o -> 1 g_ts2h2o"
    reaction_geometries:
      g_reac2: gmtkn55_WCPT18:reac2
      g_h2o: gmtkn55_WCPT18:h2o
      g_ts2h2o: gmtkn55_WCPT18:ts2h2o
  group: "H2O-catalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_WCPT18:reac3"
  reference_value: 28.78
  setup:
    reaction_formula: "1 g_reac3 + 1 g_h2o -> 1 g_ts3h2o"
    reaction_geometries:
      g_reac3: gmtkn55_WCPT18:reac3
      g_h2o: gmtkn55_WCPT18:h2o
      g_ts3h2o: gmtkn55_WCPT18:ts3h2o
  group: "H2O-catalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_WCPT18:reac4"
  reference_value: 8.68
  setup:
    reaction_formula: "1 g_reac4 + 1 g_h2o -> 1 g_ts4h2o"
    reaction_geometries:
      g_reac4: gmtkn55_WCPT18:reac4
      g_h2o: gmtkn55_WCPT18:h2o
      g_ts4h2o: gmtkn55_WCPT18:ts4h2o
  group: "H2O-catalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_WCPT18:reac5"
  reference_value: 33.89
  setup:
    reaction_formula: "1 g_reac5 + 1 g_h2o -> 1 g_ts5h2o"
    reaction_geometries:
      g_reac5: gmtkn55_WCPT18:reac5
      g_h2o: gmtkn55_WCPT18:h2o
      g_ts5h2o: gmtkn55_WCPT18:ts5h2o
  group: "H2O-catalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_WCPT18:reac6"
  reference_value: 59.63
  setup:
    reaction_formula: "1 g_reac6 + 1 g_h2o -> 1 g_ts6h2o"
    reaction_geometries:
      g_reac6: gmtkn55_WCPT18:reac6
      g_h2o: gmtkn55_WCPT18:h2o
      g_ts6h2o: gmtkn55_WCPT18:ts6h2o
  group: "H2O-catalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_WCPT18:reac7"
  reference_value: 5.83
  setup:
    reaction_formula: "1 g_reac7 + 1 g_h2o -> 1 g_ts7h2o"
    reaction_geometries:
      g_reac7: gmtkn55_WCPT18:reac7
      g_h2o: gmtkn55_WCPT18:h2o
      g_ts7h2o: gmtkn55_WCPT18:ts7h2o
  group: "H2O-catalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_WCPT18:reac8"
  reference_value: 3.54
  setup:
    reaction_formula: "1 g_reac8 + 1 g_h2o -> 1 g_ts8h2o"
    reaction_geometries:
      g_reac8: gmtkn55_WCPT18:reac8
      g_h2o: gmtkn55_WCPT18:h2o
      g_ts8h2o: gmtkn55_WCPT18:ts8h2o
  group: "H2O-catalyzed"
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_WCPT18:reac9"
  reference_value: 33.22
  setup:
    reaction_formula: "1 g_reac9 + 1 g_h2o -> 1 g_ts9h2o"
    reaction_geometries:
      g_reac9: gmtkn55_WCPT18:reac9
      g_h2o: gmtkn55_WCPT18:h2o
      g_ts9h2o: gmtkn55_WCPT18:ts9h2o
  group: "H2O-catalyzed"
  tags: ""