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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_ISOL24
  references: 
    "10.1021/ct100466k": "L. Goerigk, S. Grimme, J. Chem. Theory Comput., 2011, 7, 291-309."
    "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 large organic molecules"
  method_geometry: ""
  method_energy: |
    DLPNO-CCSD(T)   TightPNO  CBS(def2-TZVPP/def2-QZVPP)
    est. error: +/-0.2 kcal/mol

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_ISOL24:i1e"
  reference_value: 71.01
  setup:
    reaction_formula: "1 g_i1e -> 1 g_i1p"
    reaction_geometries:
      g_i1e: gmtkn55_ISOL24:i1e
      g_i1p: gmtkn55_ISOL24:i1p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_ISOL24:i2e"
  reference_value: 38.50
  setup:
    reaction_formula: "1 g_i2e -> 1 g_i2p"
    reaction_geometries:
      g_i2e: gmtkn55_ISOL24:i2e
      g_i2p: gmtkn55_ISOL24:i2p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_ISOL24:i3e"
  reference_value: 10.69
  setup:
    reaction_formula: "1 g_i3e -> 1 g_i3p"
    reaction_geometries:
      g_i3e: gmtkn55_ISOL24:i3e
      g_i3p: gmtkn55_ISOL24:i3p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_ISOL24:i4e"
  reference_value: 69.03
  setup:
    reaction_formula: "1 g_i4e -> 1 g_i4p"
    reaction_geometries:
      g_i4e: gmtkn55_ISOL24:i4e
      g_i4p: gmtkn55_ISOL24:i4p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_ISOL24:i5e"
  reference_value: 33.08
  setup:
    reaction_formula: "1 g_i5e -> 1 g_i5p"
    reaction_geometries:
      g_i5e: gmtkn55_ISOL24:i5e
      g_i5p: gmtkn55_ISOL24:i5p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_ISOL24:i6e"
  reference_value: 24.41
  setup:
    reaction_formula: "1 g_i6e -> 1 g_i6p"
    reaction_geometries:
      g_i6e: gmtkn55_ISOL24:i6e
      g_i6p: gmtkn55_ISOL24:i6p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_ISOL24:i7e"
  reference_value: 17.88
  setup:
    reaction_formula: "1 g_i7e -> 1 g_i7p"
    reaction_geometries:
      g_i7e: gmtkn55_ISOL24:i7e
      g_i7p: gmtkn55_ISOL24:i7p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_ISOL24:i8e"
  reference_value: 22.04
  setup:
    reaction_formula: "1 g_i8e -> 1 g_i8p"
    reaction_geometries:
      g_i8e: gmtkn55_ISOL24:i8e
      g_i8p: gmtkn55_ISOL24:i8p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_ISOL24:i9e"
  reference_value: 21.09
  setup:
    reaction_formula: "1 g_i9e -> 1 g_i9p"
    reaction_geometries:
      g_i9e: gmtkn55_ISOL24:i9e
      g_i9p: gmtkn55_ISOL24:i9p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_ISOL24:i10e"
  reference_value: 6.49
  setup:
    reaction_formula: "1 g_i10e -> 1 g_i10p"
    reaction_geometries:
      g_i10e: gmtkn55_ISOL24:i10e
      g_i10p: gmtkn55_ISOL24:i10p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_ISOL24:i11e"
  reference_value: 36.90
  setup:
    reaction_formula: "1 g_i11e -> 1 g_i11p"
    reaction_geometries:
      g_i11e: gmtkn55_ISOL24:i11e
      g_i11p: gmtkn55_ISOL24:i11p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_ISOL24:i12e"
  reference_value: 0.42
  setup:
    reaction_formula: "1 g_i12e -> 1 g_i12p"
    reaction_geometries:
      g_i12e: gmtkn55_ISOL24:i12e
      g_i12p: gmtkn55_ISOL24:i12p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_ISOL24:i13e"
  reference_value: 33.02
  setup:
    reaction_formula: "1 g_i13e -> 1 g_i13p"
    reaction_geometries:
      g_i13e: gmtkn55_ISOL24:i13e
      g_i13p: gmtkn55_ISOL24:i13p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_ISOL24:i14e"
  reference_value: 5.32
  setup:
    reaction_formula: "1 g_i14e -> 1 g_i14p"
    reaction_geometries:
      g_i14e: gmtkn55_ISOL24:i14e
      g_i14p: gmtkn55_ISOL24:i14p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_ISOL24:i15e"
  reference_value: 4.14
  setup:
    reaction_formula: "1 g_i15e -> 1 g_i15p"
    reaction_geometries:
      g_i15e: gmtkn55_ISOL24:i15e
      g_i15p: gmtkn55_ISOL24:i15p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_ISOL24:i16e"
  reference_value: 23.00
  setup:
    reaction_formula: "1 g_i16e -> 1 g_i16p"
    reaction_geometries:
      g_i16e: gmtkn55_ISOL24:i16e
      g_i16p: gmtkn55_ISOL24:i16p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_ISOL24:i17e"
  reference_value: 9.83
  setup:
    reaction_formula: "1 g_i17e -> 1 g_i17p"
    reaction_geometries:
      g_i17e: gmtkn55_ISOL24:i17e
      g_i17p: gmtkn55_ISOL24:i17p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_ISOL24:i18e"
  reference_value: 24.14
  setup:
    reaction_formula: "1 g_i18e -> 1 g_i18p"
    reaction_geometries:
      g_i18e: gmtkn55_ISOL24:i18e
      g_i18p: gmtkn55_ISOL24:i18p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_ISOL24:i19e"
  reference_value: 18.04
  setup:
    reaction_formula: "1 g_i19e -> 1 g_i19p"
    reaction_geometries:
      g_i19e: gmtkn55_ISOL24:i19e
      g_i19p: gmtkn55_ISOL24:i19p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_ISOL24:i20e"
  reference_value: 4.97
  setup:
    reaction_formula: "1 g_i20e -> 1 g_i20p"
    reaction_geometries:
      g_i20e: gmtkn55_ISOL24:i20e
      g_i20p: gmtkn55_ISOL24:i20p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn55_ISOL24:i21e"
  reference_value: 11.90
  setup:
    reaction_formula: "1 g_i21e -> 1 g_i21p"
    reaction_geometries:
      g_i21e: gmtkn55_ISOL24:i21e
      g_i21p: gmtkn55_ISOL24:i21p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn55_ISOL24:i22e"
  reference_value: 0.14
  setup:
    reaction_formula: "1 g_i22p -> 1 g_i22e"
    reaction_geometries:
      g_i22e: gmtkn55_ISOL24:i22e
      g_i22p: gmtkn55_ISOL24:i22p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn55_ISOL24:i23e"
  reference_value: 24.61
  setup:
    reaction_formula: "1 g_i23e -> 1 g_i23p"
    reaction_geometries:
      g_i23e: gmtkn55_ISOL24:i23e
      g_i23p: gmtkn55_ISOL24:i23p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn55_ISOL24:i24e"
  reference_value: 15.40
  setup:
    reaction_formula: "1 g_i24e -> 1 g_i24p"
    reaction_geometries:
      g_i24e: gmtkn55_ISOL24:i24e
      g_i24p: gmtkn55_ISOL24:i24p
  tags: ""