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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_ISO34
  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: "Isomerisation energies of small and medium-sized organic molecules"
  method_geometry: "back-corrected experimental"
  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_ISO34:E1"
  reference_value: 1.49
  setup:
    reaction_formula: "1 g_E1 -> 1 g_P1"
    reaction_geometries:
      g_E1: gmtkn55_ISO34:E1
      g_P1: gmtkn55_ISO34:P1
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_ISO34:E1"
  reference_value: 23.36
  setup:
    reaction_formula: "1 g_E1 -> 1 g_P2"
    reaction_geometries:
      g_E1: gmtkn55_ISO34:E1
      g_P2: gmtkn55_ISO34:P2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_ISO34:E3"
  reference_value: 7.27
  setup:
    reaction_formula: "1 g_E3 -> 1 g_P3"
    reaction_geometries:
      g_E3: gmtkn55_ISO34:E3
      g_P3: gmtkn55_ISO34:P3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_ISO34:E4"
  reference_value: 1.06
  setup:
    reaction_formula: "1 g_E4 -> 1 g_P4"
    reaction_geometries:
      g_E4: gmtkn55_ISO34:E4
      g_P4: gmtkn55_ISO34:P4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_ISO34:E5"
  reference_value: 1.23
  setup:
    reaction_formula: "1 g_E5 -> 1 g_E4"
    reaction_geometries:
      g_E5: gmtkn55_ISO34:E5
      g_E4: gmtkn55_ISO34:E4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_ISO34:E4"
  reference_value: 2.49
  setup:
    reaction_formula: "1 g_E4 -> 1 g_P6"
    reaction_geometries:
      g_E4: gmtkn55_ISO34:E4
      g_P6: gmtkn55_ISO34:P6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_ISO34:E7"
  reference_value: 11.15
  setup:
    reaction_formula: "1 g_E7 -> 1 g_P7"
    reaction_geometries:
      g_E7: gmtkn55_ISO34:E7
      g_P7: gmtkn55_ISO34:P7
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_ISO34:E8"
  reference_value: 22.59
  setup:
    reaction_formula: "1 g_E8 -> 1 g_P8"
    reaction_geometries:
      g_E8: gmtkn55_ISO34:E8
      g_P8: gmtkn55_ISO34:P8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_ISO34:E9"
  reference_value: 6.54
  setup:
    reaction_formula: "1 g_E9 -> 1 g_P9"
    reaction_geometries:
      g_E9: gmtkn55_ISO34:E9
      g_P9: gmtkn55_ISO34:P9
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_ISO34:E10"
  reference_value: 3.80
  setup:
    reaction_formula: "1 g_E10 -> 1 g_P10"
    reaction_geometries:
      g_E10: gmtkn55_ISO34:E10
      g_P10: gmtkn55_ISO34:P10
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_ISO34:E11"
  reference_value: 1.58
  setup:
    reaction_formula: "1 g_E11 -> 1 g_P11"
    reaction_geometries:
      g_E11: gmtkn55_ISO34:E11
      g_P11: gmtkn55_ISO34:P11
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_ISO34:E12"
  reference_value: 45.65
  setup:
    reaction_formula: "1 g_E12 -> 1 g_P12"
    reaction_geometries:
      g_E12: gmtkn55_ISO34:E12
      g_P12: gmtkn55_ISO34:P12
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_ISO34:E13"
  reference_value: 36.85
  setup:
    reaction_formula: "1 g_E13 -> 1 g_P13"
    reaction_geometries:
      g_E13: gmtkn55_ISO34:E13
      g_P13: gmtkn55_ISO34:P13
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_ISO34:E14"
  reference_value: 24.58
  setup:
    reaction_formula: "1 g_E14 -> 1 g_P14"
    reaction_geometries:
      g_E14: gmtkn55_ISO34:E14
      g_P14: gmtkn55_ISO34:P14
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_ISO34:E15"
  reference_value: 8.25
  setup:
    reaction_formula: "1 g_E15 -> 1 g_P15"
    reaction_geometries:
      g_E15: gmtkn55_ISO34:E15
      g_P15: gmtkn55_ISO34:P15
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_ISO34:E16"
  reference_value: 10.02
  setup:
    reaction_formula: "1 g_E16 -> 1 g_P16"
    reaction_geometries:
      g_E16: gmtkn55_ISO34:E16
      g_P16: gmtkn55_ISO34:P16
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_ISO34:E17"
  reference_value: 28.51
  setup:
    reaction_formula: "1 g_E17 -> 1 g_P17"
    reaction_geometries:
      g_E17: gmtkn55_ISO34:E17
      g_P17: gmtkn55_ISO34:P17
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_ISO34:E18"
  reference_value: 11.68
  setup:
    reaction_formula: "1 g_E18 -> 1 g_P18"
    reaction_geometries:
      g_E18: gmtkn55_ISO34:E18
      g_P18: gmtkn55_ISO34:P18
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_ISO34:E19"
  reference_value: 4.58
  setup:
    reaction_formula: "1 g_E19 -> 1 g_E20"
    reaction_geometries:
      g_E19: gmtkn55_ISO34:E19
      g_E20: gmtkn55_ISO34:E20
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_ISO34:E20"
  reference_value: 18.12
  setup:
    reaction_formula: "1 g_E20 -> 1 g_P20"
    reaction_geometries:
      g_E20: gmtkn55_ISO34:E20
      g_P20: gmtkn55_ISO34:P20
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn55_ISO34:E21"
  reference_value: 1.16
  setup:
    reaction_formula: "1 g_E21 -> 1 g_P21"
    reaction_geometries:
      g_E21: gmtkn55_ISO34:E21
      g_P21: gmtkn55_ISO34:P21
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn55_ISO34:E22"
  reference_value: 4.65
  setup:
    reaction_formula: "1 g_E22 -> 1 g_E21"
    reaction_geometries:
      g_E22: gmtkn55_ISO34:E22
      g_E21: gmtkn55_ISO34:E21
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn55_ISO34:E23"
  reference_value: 5.54
  setup:
    reaction_formula: "1 g_E23 -> 1 g_P23"
    reaction_geometries:
      g_E23: gmtkn55_ISO34:E23
      g_P23: gmtkn55_ISO34:P23
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn55_ISO34:E24"
  reference_value: 12.26
  setup:
    reaction_formula: "1 g_E24 -> 1 g_P24"
    reaction_geometries:
      g_E24: gmtkn55_ISO34:E24
      g_P24: gmtkn55_ISO34:P24
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn55_ISO34:E25"
  reference_value: 26.14
  setup:
    reaction_formula: "1 g_E25 -> 1 g_P25"
    reaction_geometries:
      g_E25: gmtkn55_ISO34:E25
      g_P25: gmtkn55_ISO34:P25
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn55_ISO34:E26"
  reference_value: 17.14
  setup:
    reaction_formula: "1 g_E26 -> 1 g_P26"
    reaction_geometries:
      g_E26: gmtkn55_ISO34:E26
      g_P26: gmtkn55_ISO34:P26
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "27"
  shortname: "27"
  geometry: "gmtkn55_ISO34:E27"
  reference_value: 66.06
  setup:
    reaction_formula: "1 g_E27 -> 1 g_P27"
    reaction_geometries:
      g_E27: gmtkn55_ISO34:E27
      g_P27: gmtkn55_ISO34:P27
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "28"
  shortname: "28"
  geometry: "gmtkn55_ISO34:E28"
  reference_value: 31.26
  setup:
    reaction_formula: "1 g_E28 -> 1 g_P28"
    reaction_geometries:
      g_E28: gmtkn55_ISO34:E28
      g_P28: gmtkn55_ISO34:P28
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "29"
  shortname: "29"
  geometry: "gmtkn55_ISO34:E29"
  reference_value: 13.05
  setup:
    reaction_formula: "1 g_E29 -> 1 g_P29"
    reaction_geometries:
      g_E29: gmtkn55_ISO34:E29
      g_P29: gmtkn55_ISO34:P29
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "30"
  shortname: "30"
  geometry: "gmtkn55_ISO34:E30"
  reference_value: 9.98
  setup:
    reaction_formula: "1 g_E30 -> 1 g_P30"
    reaction_geometries:
      g_E30: gmtkn55_ISO34:E30
      g_P30: gmtkn55_ISO34:P30
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "31"
  shortname: "31"
  geometry: "gmtkn55_ISO34:E31"
  reference_value: 15.23
  setup:
    reaction_formula: "1 g_E31 -> 1 g_P31"
    reaction_geometries:
      g_E31: gmtkn55_ISO34:E31
      g_P31: gmtkn55_ISO34:P31
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "32"
  shortname: "32"
  geometry: "gmtkn55_ISO34:E32"
  reference_value: 6.64
  setup:
    reaction_formula: "1 g_E32 -> 1 g_P32"
    reaction_geometries:
      g_E32: gmtkn55_ISO34:E32
      g_P32: gmtkn55_ISO34:P32
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "33"
  shortname: "33"
  geometry: "gmtkn55_ISO34:E33"
  reference_value: 8.70
  setup:
    reaction_formula: "1 g_E33 -> 1 g_P33"
    reaction_geometries:
      g_E33: gmtkn55_ISO34:E33
      g_P33: gmtkn55_ISO34:P33
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "34"
  shortname: "34"
  geometry: "gmtkn55_ISO34:E34"
  reference_value: 6.77
  setup:
    reaction_formula: "1 g_E34 -> 1 g_P34"
    reaction_geometries:
      g_E34: gmtkn55_ISO34:E34
      g_P34: gmtkn55_ISO34:P34
  tags: ""