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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_SCONF
  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: "Relative energies of sugar conformers"
  method_geometry: "from Csonka etal JCTC 5, 2009, 679"
  method_energy: "DLPNO-CCSD(T) TightPNO CBS(aug-cc-pVTZ/aug-cc-pVQZ)"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_SCONF:C1"
  reference_value: 0.86
  setup:
    reaction_formula: "1 g_C1 -> 1 g_C2"
    reaction_geometries:
      g_C1: gmtkn55_SCONF:C1
      g_C2: gmtkn55_SCONF:C2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_SCONF:C1"
  reference_value: 2.28
  setup:
    reaction_formula: "1 g_C1 -> 1 g_C3"
    reaction_geometries:
      g_C1: gmtkn55_SCONF:C1
      g_C3: gmtkn55_SCONF:C3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_SCONF:C1"
  reference_value: 3.08
  setup:
    reaction_formula: "1 g_C1 -> 1 g_C4"
    reaction_geometries:
      g_C1: gmtkn55_SCONF:C1
      g_C4: gmtkn55_SCONF:C4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_SCONF:C1"
  reference_value: 4.60
  setup:
    reaction_formula: "1 g_C1 -> 1 g_C5"
    reaction_geometries:
      g_C1: gmtkn55_SCONF:C1
      g_C5: gmtkn55_SCONF:C5
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_SCONF:C1"
  reference_value: 4.87
  setup:
    reaction_formula: "1 g_C1 -> 1 g_C6"
    reaction_geometries:
      g_C1: gmtkn55_SCONF:C1
      g_C6: gmtkn55_SCONF:C6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_SCONF:C1"
  reference_value: 4.16
  setup:
    reaction_formula: "1 g_C1 -> 1 g_C7"
    reaction_geometries:
      g_C1: gmtkn55_SCONF:C1
      g_C7: gmtkn55_SCONF:C7
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_SCONF:C1"
  reference_value: 4.38
  setup:
    reaction_formula: "1 g_C1 -> 1 g_C8"
    reaction_geometries:
      g_C1: gmtkn55_SCONF:C1
      g_C8: gmtkn55_SCONF:C8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_SCONF:C1"
  reference_value: 6.19
  setup:
    reaction_formula: "1 g_C1 -> 1 g_C9"
    reaction_geometries:
      g_C1: gmtkn55_SCONF:C1
      g_C9: gmtkn55_SCONF:C9
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_SCONF:C1"
  reference_value: 6.18
  setup:
    reaction_formula: "1 g_C1 -> 1 g_C10"
    reaction_geometries:
      g_C1: gmtkn55_SCONF:C1
      g_C10: gmtkn55_SCONF:C10
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_SCONF:C1"
  reference_value: 5.65
  setup:
    reaction_formula: "1 g_C1 -> 1 g_C11"
    reaction_geometries:
      g_C1: gmtkn55_SCONF:C1
      g_C11: gmtkn55_SCONF:C11
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_SCONF:C1"
  reference_value: 5.59
  setup:
    reaction_formula: "1 g_C1 -> 1 g_C12"
    reaction_geometries:
      g_C1: gmtkn55_SCONF:C1
      g_C12: gmtkn55_SCONF:C12
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_SCONF:C1"
  reference_value: 5.93
  setup:
    reaction_formula: "1 g_C1 -> 1 g_C13"
    reaction_geometries:
      g_C1: gmtkn55_SCONF:C1
      g_C13: gmtkn55_SCONF:C13
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_SCONF:C1"
  reference_value: 6.31
  setup:
    reaction_formula: "1 g_C1 -> 1 g_C14"
    reaction_geometries:
      g_C1: gmtkn55_SCONF:C1
      g_C14: gmtkn55_SCONF:C14
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_SCONF:C1"
  reference_value: 6.22
  setup:
    reaction_formula: "1 g_C1 -> 1 g_C15"
    reaction_geometries:
      g_C1: gmtkn55_SCONF:C1
      g_C15: gmtkn55_SCONF:C15
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_SCONF:G1"
  reference_value: 0.20
  setup:
    reaction_formula: "1 g_G1 -> 1 g_G2"
    reaction_geometries:
      g_G1: gmtkn55_SCONF:G1
      g_G2: gmtkn55_SCONF:G2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_SCONF:G1"
  reference_value: 6.16
  setup:
    reaction_formula: "1 g_G1 -> 1 g_G3"
    reaction_geometries:
      g_G1: gmtkn55_SCONF:G1
      g_G3: gmtkn55_SCONF:G3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_SCONF:G1"
  reference_value: 5.54
  setup:
    reaction_formula: "1 g_G1 -> 1 g_G4"
    reaction_geometries:
      g_G1: gmtkn55_SCONF:G1
      g_G4: gmtkn55_SCONF:G4
  tags: ""