--- !ruby/object:ProtocolDataset::DataSet 
#===============================================================================
# Reference method
#===============================================================================
# See the paper

#===============================================================================
# Data set description
#===============================================================================

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_ISO34
  references: 
    "10.1021/jo062446p": "Grimme, S.; Steinmetz, M.; Korth, M. J. Org. Chem. 2007, 72, 2118-2126."
  text: "isomerization energies of small and medium-sized organic molecules"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn_ISO34:E1"
  reference_value: 1.62
  setup:
    reaction_formula: "1 g_E1 -> 1 g_P1"
    reaction_geometries:
      g_E1: gmtkn_ISO34:E1
      g_P1: gmtkn_ISO34:P1
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_ISO34:E1"
  reference_value: 21.88
  setup:
    reaction_formula: "1 g_E1 -> 1 g_P2"
    reaction_geometries:
      g_E1: gmtkn_ISO34:E1
      g_P2: gmtkn_ISO34:P2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_ISO34:E3"
  reference_value: 7.20
  setup:
    reaction_formula: "1 g_E3 -> 1 g_P3"
    reaction_geometries:
      g_E3: gmtkn_ISO34:E3
      g_P3: gmtkn_ISO34:P3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_ISO34:E4"
  reference_value: 0.99
  setup:
    reaction_formula: "1 g_E4 -> 1 g_P4"
    reaction_geometries:
      g_E4: gmtkn_ISO34:E4
      g_P4: gmtkn_ISO34:P4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_ISO34:E5"
  reference_value: 0.93
  setup:
    reaction_formula: "1 g_E5 -> 1 g_E4"
    reaction_geometries:
      g_E5: gmtkn_ISO34:E5
      g_E4: gmtkn_ISO34:E4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_ISO34:E4"
  reference_value: 2.62
  setup:
    reaction_formula: "1 g_E4 -> 1 g_P6"
    reaction_geometries:
      g_E4: gmtkn_ISO34:E4
      g_P6: gmtkn_ISO34:P6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn_ISO34:E7"
  reference_value: 11.15
  setup:
    reaction_formula: "1 g_E7 -> 1 g_P7"
    reaction_geometries:
      g_E7: gmtkn_ISO34:E7
      g_P7: gmtkn_ISO34:P7
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn_ISO34:E8"
  reference_value: 22.9
  setup:
    reaction_formula: "1 g_E8 -> 1 g_P8"
    reaction_geometries:
      g_E8: gmtkn_ISO34:E8
      g_P8: gmtkn_ISO34:P8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn_ISO34:E9"
  reference_value: 6.94
  setup:
    reaction_formula: "1 g_E9 -> 1 g_P9"
    reaction_geometries:
      g_E9: gmtkn_ISO34:E9
      g_P9: gmtkn_ISO34:P9
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn_ISO34:E10"
  reference_value: 3.58
  setup:
    reaction_formula: "1 g_E10 -> 1 g_P10"
    reaction_geometries:
      g_E10: gmtkn_ISO34:E10
      g_P10: gmtkn_ISO34:P10
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn_ISO34:E11"
  reference_value: 1.91
  setup:
    reaction_formula: "1 g_E11 -> 1 g_P11"
    reaction_geometries:
      g_E11: gmtkn_ISO34:E11
      g_P11: gmtkn_ISO34:P11
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn_ISO34:E12"
  reference_value: 46.95
  setup:
    reaction_formula: "1 g_E12 -> 1 g_P12"
    reaction_geometries:
      g_E12: gmtkn_ISO34:E12
      g_P12: gmtkn_ISO34:P12
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn_ISO34:E13"
  reference_value: 36.04
  setup:
    reaction_formula: "1 g_E13 -> 1 g_P13"
    reaction_geometries:
      g_E13: gmtkn_ISO34:E13
      g_P13: gmtkn_ISO34:P13
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn_ISO34:E14"
  reference_value: 24.2
  setup:
    reaction_formula: "1 g_E14 -> 1 g_P14"
    reaction_geometries:
      g_E14: gmtkn_ISO34:E14
      g_P14: gmtkn_ISO34:P14
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn_ISO34:E15"
  reference_value: 7.26
  setup:
    reaction_formula: "1 g_E15 -> 1 g_P15"
    reaction_geometries:
      g_E15: gmtkn_ISO34:E15
      g_P15: gmtkn_ISO34:P15
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn_ISO34:E16"
  reference_value: 10.81
  setup:
    reaction_formula: "1 g_E16 -> 1 g_P16"
    reaction_geometries:
      g_E16: gmtkn_ISO34:E16
      g_P16: gmtkn_ISO34:P16
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn_ISO34:E17"
  reference_value: 26.98
  setup:
    reaction_formula: "1 g_E17 -> 1 g_P17"
    reaction_geometries:
      g_E17: gmtkn_ISO34:E17
      g_P17: gmtkn_ISO34:P17
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn_ISO34:E18"
  reference_value: 11.16
  setup:
    reaction_formula: "1 g_E18 -> 1 g_P18"
    reaction_geometries:
      g_E18: gmtkn_ISO34:E18
      g_P18: gmtkn_ISO34:P18
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn_ISO34:E19"
  reference_value: 4.6
  setup:
    reaction_formula: "1 g_E19 -> 1 g_E20"
    reaction_geometries:
      g_E19: gmtkn_ISO34:E19
      g_E20: gmtkn_ISO34:E20
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn_ISO34:E20"
  reference_value: 20.23
  setup:
    reaction_formula: "1 g_E20 -> 1 g_P20"
    reaction_geometries:
      g_E20: gmtkn_ISO34:E20
      g_P20: gmtkn_ISO34:P20
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn_ISO34:E21"
  reference_value: 0.94
  setup:
    reaction_formula: "1 g_E21 -> 1 g_P21"
    reaction_geometries:
      g_E21: gmtkn_ISO34:E21
      g_P21: gmtkn_ISO34:P21
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn_ISO34:E22"
  reference_value: 3.23
  setup:
    reaction_formula: "1 g_E22 -> 1 g_E21"
    reaction_geometries:
      g_E22: gmtkn_ISO34:E22
      g_E21: gmtkn_ISO34:E21
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn_ISO34:E23"
  reference_value: 5.26
  setup:
    reaction_formula: "1 g_E23 -> 1 g_P23"
    reaction_geometries:
      g_E23: gmtkn_ISO34:E23
      g_P23: gmtkn_ISO34:P23
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn_ISO34:E24"
  reference_value: 12.52
  setup:
    reaction_formula: "1 g_E24 -> 1 g_P24"
    reaction_geometries:
      g_E24: gmtkn_ISO34:E24
      g_P24: gmtkn_ISO34:P24
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn_ISO34:E25"
  reference_value: 26.49
  setup:
    reaction_formula: "1 g_E25 -> 1 g_P25"
    reaction_geometries:
      g_E25: gmtkn_ISO34:E25
      g_P25: gmtkn_ISO34:P25
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn_ISO34:E26"
  reference_value: 18.16
  setup:
    reaction_formula: "1 g_E26 -> 1 g_P26"
    reaction_geometries:
      g_E26: gmtkn_ISO34:E26
      g_P26: gmtkn_ISO34:P26
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "27"
  shortname: "27"
  geometry: "gmtkn_ISO34:E27"
  reference_value: 64.17
  setup:
    reaction_formula: "1 g_E27 -> 1 g_P27"
    reaction_geometries:
      g_E27: gmtkn_ISO34:E27
      g_P27: gmtkn_ISO34:P27
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "28"
  shortname: "28"
  geometry: "gmtkn_ISO34:E28"
  reference_value: 31.22
  setup:
    reaction_formula: "1 g_E28 -> 1 g_P28"
    reaction_geometries:
      g_E28: gmtkn_ISO34:E28
      g_P28: gmtkn_ISO34:P28
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "29"
  shortname: "29"
  geometry: "gmtkn_ISO34:E29"
  reference_value: 11.90
  setup:
    reaction_formula: "1 g_E29 -> 1 g_P29"
    reaction_geometries:
      g_E29: gmtkn_ISO34:E29
      g_P29: gmtkn_ISO34:P29
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "30"
  shortname: "30"
  geometry: "gmtkn_ISO34:E30"
  reference_value: 9.5
  setup:
    reaction_formula: "1 g_E30 -> 1 g_P30"
    reaction_geometries:
      g_E30: gmtkn_ISO34:E30
      g_P30: gmtkn_ISO34:P30
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "31"
  shortname: "31"
  geometry: "gmtkn_ISO34:E31"
  reference_value: 14.05
  setup:
    reaction_formula: "1 g_E31 -> 1 g_P31"
    reaction_geometries:
      g_E31: gmtkn_ISO34:E31
      g_P31: gmtkn_ISO34:P31
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "32"
  shortname: "32"
  geometry: "gmtkn_ISO34:E32"
  reference_value: 7.1
  setup:
    reaction_formula: "1 g_E32 -> 1 g_P32"
    reaction_geometries:
      g_E32: gmtkn_ISO34:E32
      g_P32: gmtkn_ISO34:P32
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "33"
  shortname: "33"
  geometry: "gmtkn_ISO34:E33"
  reference_value: 5.62
  setup:
    reaction_formula: "1 g_E33 -> 1 g_P33"
    reaction_geometries:
      g_E33: gmtkn_ISO34:E33
      g_P33: gmtkn_ISO34:P33
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "34"
  shortname: "34"
  geometry: "gmtkn_ISO34:E34"
  reference_value: 7.26
  setup:
    reaction_formula: "1 g_E34 -> 1 g_P34"
    reaction_geometries:
      g_E34: gmtkn_ISO34:E34
      g_P34: gmtkn_ISO34:P34
  tags: ""

#===============================================================================
# Alternative data
#===============================================================================

alternative_reference:
  "HF/CBS": !ruby/object:ProtocolDataset::DataSetReference
    method_energy: "Extrapolated from def2-TZVPP and def2-QZVP"
    references:
      "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688."
    values: [ 1.61, 27, 9.87, 1.59, 0.5, 2.34, 15.61, 21.41, 5.97, 0.18, -11.12, 56.02, 37.66, 19.74, 7.31, 13.37, 27.21, 12.89, 6.8, 20.73, 1.22, 1.81, 4.79, 10.22, 30.87, 16.3, 70.92, 34.63, 11.25, 11.4, 12.2, 3.39, 10.91, 4.51 ]

  "MP2/CBS": !ruby/object:ProtocolDataset::DataSetReference
    method_energy: "Extrapolated from def2-TZVPP and def2-QZVP"
    references:
      "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688."
    values: [ 4.75, 23.69, 5.25, 1.03, 1.43, 2.54, 9.25, 22.36, 6.93, 4.73, 3.95, 47.75, 41.99, 26.8, 8.59, 7.84, 29.93, 11.49, 3.52, 18.43, 1.2, 4.59, 6.02, 13.2, 25.11, 17.96, 70.31, 31.44, 14.39, 9.96, 17.08, 7.6, 8.9, 7.02 ]

  "SCS-MP2/CBS": !ruby/object:ProtocolDataset::DataSetReference
    method_energy: "Extrapolated from def2-TZVPP and def2-QZVP"
    references:
      "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688."
    values: [ 4.26, 24.47, 6.89, 1.14, 1.15, 2.37, 10.49, 22.32, 6.41, 3.67, 0.8, 45.91, 37.76, 25.71, 8.17, 9.7, 28.86, 11.59, 3.93, 18.39, 1.16, 3.46, 5.66, 12.29, 26.08, 16.87, 67.75, 31.22, 13.5, 9.79, 15.8, 6.07, 8.94, 6.12 ]