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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_CDIE20
  references: 
    "10.1016/j.chemphys.2014.07.015": "L.-J. Yu, A. Karton, Chem. Phys., 2014, 441, 166 - 177."

  text: "Double-bond isomerisation energies in cyclic systems"
  method_geometry: "B3LYP-D3/def2-TZVP"
  method_energy: "W1-F12"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_CDIE20:R20"
  reference_value: -3.3
  setup:
    reaction_formula: "1 g_R20 -> 1 g_P20"
    reaction_geometries:
      g_R20: gmtkn55_CDIE20:R20
      g_P20: gmtkn55_CDIE20:P20
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_CDIE20:R21"
  reference_value: 4.4
  setup:
    reaction_formula: "1 g_R21 -> 1 g_P20"
    reaction_geometries:
      g_R21: gmtkn55_CDIE20:R21
      g_P20: gmtkn55_CDIE20:P20
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_CDIE20:R22"
  reference_value: -5.9
  setup:
    reaction_formula: "1 g_R22 -> 1 g_P22"
    reaction_geometries:
      g_R22: gmtkn55_CDIE20:R22
      g_P22: gmtkn55_CDIE20:P22
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_CDIE20:R25"
  reference_value: -4.8
  setup:
    reaction_formula: "1 g_R25 -> 1 g_P25"
    reaction_geometries:
      g_R25: gmtkn55_CDIE20:R25
      g_P25: gmtkn55_CDIE20:P25
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_CDIE20:R26"
  reference_value: -2.5
  setup:
    reaction_formula: "1 g_R26 -> 1 g_P26"
    reaction_geometries:
      g_R26: gmtkn55_CDIE20:R26
      g_P26: gmtkn55_CDIE20:P26
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_CDIE20:R28"
  reference_value: 4.0
  setup:
    reaction_formula: "1 g_R28 -> 1 g_P26"
    reaction_geometries:
      g_R28: gmtkn55_CDIE20:R28
      g_P26: gmtkn55_CDIE20:P26
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_CDIE20:R29"
  reference_value: 4.5
  setup:
    reaction_formula: "1 g_R29 -> 1 g_P25"
    reaction_geometries:
      g_R29: gmtkn55_CDIE20:R29
      g_P25: gmtkn55_CDIE20:P25
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_CDIE20:R40"
  reference_value: 1.7
  setup:
    reaction_formula: "1 g_R40 -> 1 g_P40"
    reaction_geometries:
      g_R40: gmtkn55_CDIE20:R40
      g_P40: gmtkn55_CDIE20:P40
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_CDIE20:R43"
  reference_value: 2.9
  setup:
    reaction_formula: "1 g_R43 -> 1 g_P43"
    reaction_geometries:
      g_R43: gmtkn55_CDIE20:R43
      g_P43: gmtkn55_CDIE20:P43
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_CDIE20:R44"
  reference_value: 3.7
  setup:
    reaction_formula: "1 g_R44 -> 1 g_P44"
    reaction_geometries:
      g_R44: gmtkn55_CDIE20:R44
      g_P44: gmtkn55_CDIE20:P44
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_CDIE20:R45"
  reference_value: 1.2
  setup:
    reaction_formula: "1 g_R45 -> 1 g_P45"
    reaction_geometries:
      g_R45: gmtkn55_CDIE20:R45
      g_P45: gmtkn55_CDIE20:P45
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_CDIE20:R46"
  reference_value: 3.7
  setup:
    reaction_formula: "1 g_R46 -> 1 g_P46"
    reaction_geometries:
      g_R46: gmtkn55_CDIE20:R46
      g_P46: gmtkn55_CDIE20:P46
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_CDIE20:R47"
  reference_value: 3.8
  setup:
    reaction_formula: "1 g_R47 -> 1 g_P47"
    reaction_geometries:
      g_R47: gmtkn55_CDIE20:R47
      g_P47: gmtkn55_CDIE20:P47
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_CDIE20:R48"
  reference_value: 4.4
  setup:
    reaction_formula: "1 g_R48 -> 1 g_P48"
    reaction_geometries:
      g_R48: gmtkn55_CDIE20:R48
      g_P48: gmtkn55_CDIE20:P48
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_CDIE20:R49"
  reference_value: 4.2
  setup:
    reaction_formula: "1 g_R49 -> 1 g_P49"
    reaction_geometries:
      g_R49: gmtkn55_CDIE20:R49
      g_P49: gmtkn55_CDIE20:P49
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_CDIE20:R51"
  reference_value: 1.6
  setup:
    reaction_formula: "1 g_R51 -> 1 g_P51"
    reaction_geometries:
      g_R51: gmtkn55_CDIE20:R51
      g_P51: gmtkn55_CDIE20:P51
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_CDIE20:R52"
  reference_value: 4.2
  setup:
    reaction_formula: "1 g_R52 -> 1 g_P52"
    reaction_geometries:
      g_R52: gmtkn55_CDIE20:R52
      g_P52: gmtkn55_CDIE20:P52
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_CDIE20:R56"
  reference_value: 5.9
  setup:
    reaction_formula: "1 g_R56 -> 1 g_P56"
    reaction_geometries:
      g_R56: gmtkn55_CDIE20:R56
      g_P56: gmtkn55_CDIE20:P56
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_CDIE20:R57"
  reference_value: 5.8
  setup:
    reaction_formula: "1 g_R57 -> 1 g_P51"
    reaction_geometries:
      g_R57: gmtkn55_CDIE20:R57
      g_P51: gmtkn55_CDIE20:P51
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_CDIE20:R60"
  reference_value: 8.6
  setup:
    reaction_formula: "1 g_R60 -> 1 g_P60"
    reaction_geometries:
      g_R60: gmtkn55_CDIE20:R60
      g_P60: gmtkn55_CDIE20:P60
  tags: ""