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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_WATER27
  references: 
    "10.1021/ct800549f": "Bryantsev, V. S.; Diallo, M. S.; van Duin, A. C. T.; Goddard III, W. A. J. Chem. Theory Comput. 2009, 5, 1016-1026."
    "10.1002/jcc.23539": "T. Anacker, J. Friedrich, J. Comput. Chem., 2014, 35, 634-643."

  text: "Binding energies in (H2O)n, H+(H2O)n and OH-(H2O)n"
  method_geometry: "B3LYP"
  method_energy: "est. CCSD(T)-F12/CBS, new data for H2O20 by Friedrich"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_WATER27:H2O2"
  reference_value: 4.974
  setup:
    reaction_formula: "1 g_H2O2 -> 2 g_H2O"
    reaction_geometries:
      g_H2O2: gmtkn55_WATER27:H2O2
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_WATER27:H2O3"
  reference_value: 15.708
  setup:
    reaction_formula: "1 g_H2O3 -> 3 g_H2O"
    reaction_geometries:
      g_H2O3: gmtkn55_WATER27:H2O3
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_WATER27:H2O4"
  reference_value: 27.353
  setup:
    reaction_formula: "1 g_H2O4 -> 4 g_H2O"
    reaction_geometries:
      g_H2O4: gmtkn55_WATER27:H2O4
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_WATER27:H2O5"
  reference_value: 35.879
  setup:
    reaction_formula: "1 g_H2O5 -> 5 g_H2O"
    reaction_geometries:
      g_H2O5: gmtkn55_WATER27:H2O5
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_WATER27:H2O6"
  reference_value: 45.988
  setup:
    reaction_formula: "1 g_H2O6 -> 6 g_H2O"
    reaction_geometries:
      g_H2O6: gmtkn55_WATER27:H2O6
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_WATER27:H2O6c"
  reference_value: 45.733
  setup:
    reaction_formula: "1 g_H2O6c -> 6 g_H2O"
    reaction_geometries:
      g_H2O6c: gmtkn55_WATER27:H2O6c
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_WATER27:H2O6b"
  reference_value: 45.292
  setup:
    reaction_formula: "1 g_H2O6b -> 6 g_H2O"
    reaction_geometries:
      g_H2O6b: gmtkn55_WATER27:H2O6b
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_WATER27:H2O6c2"
  reference_value: 44.296
  setup:
    reaction_formula: "1 g_H2O6c2 -> 6 g_H2O"
    reaction_geometries:
      g_H2O6c2: gmtkn55_WATER27:H2O6c2
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_WATER27:H2O8d2d"
  reference_value: 72.490
  setup:
    reaction_formula: "1 g_H2O8d2d -> 8 g_H2O"
    reaction_geometries:
      g_H2O8d2d: gmtkn55_WATER27:H2O8d2d
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_WATER27:H2O8s4"
  reference_value: 72.454
  setup:
    reaction_formula: "1 g_H2O8s4 -> 8 g_H2O"
    reaction_geometries:
      g_H2O8s4: gmtkn55_WATER27:H2O8s4
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_WATER27:H2O20"
  reference_value: 197.804
  setup:
    reaction_formula: "1 g_H2O20 -> 20 g_H2O"
    reaction_geometries:
      g_H2O20: gmtkn55_WATER27:H2O20
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_WATER27:H2O20fc"
  reference_value: 207.534
  setup:
    reaction_formula: "1 g_H2O20fc -> 20 g_H2O"
    reaction_geometries:
      g_H2O20fc: gmtkn55_WATER27:H2O20fc
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_WATER27:H2O20fs"
  reference_value: 207.763
  setup:
    reaction_formula: "1 g_H2O20fs -> 20 g_H2O"
    reaction_geometries:
      g_H2O20fs: gmtkn55_WATER27:H2O20fs
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_WATER27:H2O20es"
  reference_value: 209.081
  setup:
    reaction_formula: "1 g_H2O20es -> 20 g_H2O"
    reaction_geometries:
      g_H2O20es: gmtkn55_WATER27:H2O20es
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_WATER27:H3OpH2O"
  reference_value: 33.738
  setup:
    reaction_formula: "1 g_H3OpH2O -> 1 g_H3Op + 1 g_H2O"
    reaction_geometries:
      g_H3OpH2O: gmtkn55_WATER27:H3OpH2O
      g_H3Op: gmtkn55_WATER27:H3Op
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_WATER27:H3OpH2O2"
  reference_value: 57.114
  setup:
    reaction_formula: "1 g_H3OpH2O2 -> 1 g_H3Op + 2 g_H2O"
    reaction_geometries:
      g_H3OpH2O2: gmtkn55_WATER27:H3OpH2O2
      g_H3Op: gmtkn55_WATER27:H3Op
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_WATER27:H3OpH2O3"
  reference_value: 76.755
  setup:
    reaction_formula: "1 g_H3OpH2O3 -> 1 g_H3Op + 3 g_H2O"
    reaction_geometries:
      g_H3OpH2O3: gmtkn55_WATER27:H3OpH2O3
      g_H3Op: gmtkn55_WATER27:H3Op
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_WATER27:H3OpH2O63d"
  reference_value: 117.683
  setup:
    reaction_formula: "1 g_H3OpH2O63d -> 1 g_H3Op + 6 g_H2O"
    reaction_geometries:
      g_H3OpH2O63d: gmtkn55_WATER27:H3OpH2O63d
      g_H3Op: gmtkn55_WATER27:H3Op
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_WATER27:H3OpH2O62d"
  reference_value: 114.819
  setup:
    reaction_formula: "1 g_H3OpH2O62d -> 1 g_H3Op + 6 g_H2O"
    reaction_geometries:
      g_H3OpH2O62d: gmtkn55_WATER27:H3OpH2O62d
      g_H3Op: gmtkn55_WATER27:H3Op
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_WATER27:OHmH2O"
  reference_value: 26.687
  setup:
    reaction_formula: "1 g_OHmH2O -> 1 g_OHm + 1 g_H2O"
    reaction_geometries:
      g_OHmH2O: gmtkn55_WATER27:OHmH2O
      g_OHm: gmtkn55_WATER27:OHm
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn55_WATER27:OHmH2O2"
  reference_value: 48.688
  setup:
    reaction_formula: "1 g_OHmH2O2 -> 1 g_OHm + 2 g_H2O"
    reaction_geometries:
      g_OHmH2O2: gmtkn55_WATER27:OHmH2O2
      g_OHm: gmtkn55_WATER27:OHm
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn55_WATER27:OHmH2O3"
  reference_value: 67.525
  setup:
    reaction_formula: "1 g_OHmH2O3 -> 1 g_OHm + 3 g_H2O"
    reaction_geometries:
      g_OHmH2O3: gmtkn55_WATER27:OHmH2O3
      g_OHm: gmtkn55_WATER27:OHm
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn55_WATER27:OHmH2O4c4"
  reference_value: 84.351
  setup:
    reaction_formula: "1 g_OHmH2O4c4 -> 1 g_OHm + 4 g_H2O"
    reaction_geometries:
      g_OHmH2O4c4: gmtkn55_WATER27:OHmH2O4c4
      g_OHm: gmtkn55_WATER27:OHm
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn55_WATER27:OHmH2O4cs"
  reference_value: 85.015
  setup:
    reaction_formula: "1 g_OHmH2O4cs -> 1 g_OHm + 4 g_H2O"
    reaction_geometries:
      g_OHmH2O4cs: gmtkn55_WATER27:OHmH2O4cs
      g_OHm: gmtkn55_WATER27:OHm
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn55_WATER27:OHmH2O5"
  reference_value: 100.782
  setup:
    reaction_formula: "1 g_OHmH2O5 -> 1 g_OHm + 5 g_H2O"
    reaction_geometries:
      g_OHmH2O5: gmtkn55_WATER27:OHmH2O5
      g_OHm: gmtkn55_WATER27:OHm
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn55_WATER27:OHmH2O6"
  reference_value: 115.672
  setup:
    reaction_formula: "1 g_OHmH2O6 -> 1 g_OHm + 6 g_H2O"
    reaction_geometries:
      g_OHmH2O6: gmtkn55_WATER27:OHmH2O6
      g_OHm: gmtkn55_WATER27:OHm
      g_H2O: gmtkn55_WATER27:H2O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "27"
  shortname: "27"
  geometry: "gmtkn55_WATER27:H3OpH2O6OHm"
  reference_value: 29.605
  setup:
    reaction_formula: "1 g_H2O8s4 -> 1 g_H3OpH2O6OHm"
    reaction_geometries:
      g_H3OpH2O6OHm: gmtkn55_WATER27:H3OpH2O6OHm
      g_H2O8s4: gmtkn55_WATER27:H2O8s4
  tags: ""