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

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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_IDISP
  references: 
    "10.1021/ct900489g": "Goerigk, L.; Grimme S. J. Chem. Theory Comput. 2010, 6, 107-126."
    "10.1021/ct100466k": "Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7 (2), 291–309."
  text: "intramolecular dispersion interactions"
  notes: "Updated data as described in the GMTKN30 paper."

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn_IDISP:antdimer"
  reference_value: -9.0
  setup:
    reaction_formula: "2 g_ant -> 1 g_antdimer"
    reaction_geometries:
      g_antdimer: gmtkn_IDISP:antdimer
      g_ant: gmtkn_IDISP:ant
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_IDISP:pxylene"
  reference_value: -58.5
  setup:
    reaction_formula: "1 g_pc22 + 2 g_h2 -> 2 g_pxylene"
    reaction_geometries:
      g_pxylene: gmtkn_IDISP:pxylene
      g_pc22: gmtkn_IDISP:pc22
      g_h2: gmtkn_IDISP:h2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_IDISP:octane1"
  reference_value: -1.9
  setup:
    reaction_formula: "1 g_octane2 -> 1 g_octane1"
    reaction_geometries:
      g_octane1: gmtkn_IDISP:octane1
      g_octane2: gmtkn_IDISP:octane2
  tags: "isodesmic"

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_IDISP:undecan1"
  reference_value: 8.2
  setup:
    reaction_formula: "1 g_undecan2 -> 1 g_undecan1"
    reaction_geometries:
      g_undecan1: gmtkn_IDISP:undecan1
      g_undecan2: gmtkn_IDISP:undecan2
  tags: "isodsmic"

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_IDISP:F14f"
  reference_value: -3.1
  setup:
    reaction_formula: "1 g_F14f -> 1 g_F14l"
    reaction_geometries:
      g_F14f: gmtkn_IDISP:F14f
      g_F14l: gmtkn_IDISP:F14l
  tags: "isodesmic conformer"

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_IDISP:F22f"
  reference_value: 0.4
  setup:
    reaction_formula: "1 g_F22f -> 1 g_F22l"
    reaction_geometries:
      g_F22f: gmtkn_IDISP:F22f
      g_F22l: gmtkn_IDISP:F22l
  tags: "isodesmic conformer"

#===============================================================================
# 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: [ 21.34, -89.39, 11.6, 34.51, -9.04, -24.1 ]

  "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: [ -21, -49.63, -4.24, 3.9, -3.08, 0.45 ]

  "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: [ -12.8, -56.19, -0.88, 10.02, -4.22, -4.75 ]