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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_IDISP
  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: "Intramolecular dispersion interactions"
  method_geometry: ""
  method_energy: |
    DLPNO-CCSD(T) TCutPairs 10^-5 Eh CBS(aug-cc-pVTZ/aug-cc-pVQZ)
    estimated uncertainty: +/- 0.25 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_IDISP:antdimer"
  reference_value: -9.15
  setup:
    reaction_formula: "2 g_ant -> 1 g_antdimer"
    reaction_geometries:
      g_antdimer: gmtkn55_IDISP:antdimer
      g_ant: gmtkn55_IDISP:ant
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_IDISP:pxylene"
  reference_value: -60.28
  setup:
    reaction_formula: "1 g_pc22 + 2 g_h2 -> 2 g_pxylene"
    reaction_geometries:
      g_pxylene: gmtkn55_IDISP:pxylene
      g_pc22: gmtkn55_IDISP:pc22
      g_h2: gmtkn55_IDISP:h2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_IDISP:octane1"
  reference_value: -1.21
  setup:
    reaction_formula: "1 g_octane2 -> 1 g_octane1"
    reaction_geometries:
      g_octane1: gmtkn55_IDISP:octane1
      g_octane2: gmtkn55_IDISP:octane2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_IDISP:undecan1"
  reference_value: 9.10
  setup:
    reaction_formula: "1 g_undecan2 -> 1 g_undecan1"
    reaction_geometries:
      g_undecan1: gmtkn55_IDISP:undecan1
      g_undecan2: gmtkn55_IDISP:undecan2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_IDISP:F14f"
  reference_value: -3.64
  setup:
    reaction_formula: "1 g_F14f -> 1 g_F14l"
    reaction_geometries:
      g_F14f: gmtkn55_IDISP:F14f
      g_F14l: gmtkn55_IDISP:F14l
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_IDISP:F22f"
  reference_value: -1.96
  setup:
    reaction_formula: "1 g_F22f -> 1 g_F22l"
    reaction_geometries:
      g_F22f: gmtkn55_IDISP:F22f
      g_F22l: gmtkn55_IDISP:F22l
  tags: ""