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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_HEAVYSB11
  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: "Dissociation energies in heavy-element compounds"
  method_geometry: "PBE0-D3/def2-TZVP"
  method_energy: "CCSD(T)/CBS(aug-cc-p(wC)VTZ(-PP)-aug-cc-p(wC)VQZ(-PP)) no diff funcs for snme3 and pbme3 rnxs (2 and 3)"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_HEAVYSB11:geh3"
  reference_value: 73.82
  setup:
    reaction_formula: "1 g_ge2h6 -> 2 g_geh3"
    reaction_geometries:
      g_geh3: gmtkn55_HEAVYSB11:geh3
      g_ge2h6: gmtkn55_HEAVYSB11:ge2h6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_HEAVYSB11:snme3"
  reference_value: 61.74
  setup:
    reaction_formula: "1 g_sn2me6 -> 2 g_snme3"
    reaction_geometries:
      g_snme3: gmtkn55_HEAVYSB11:snme3
      g_sn2me6: gmtkn55_HEAVYSB11:sn2me6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_HEAVYSB11:pbme3"
  reference_value: 52.92
  setup:
    reaction_formula: "1 g_pb2me6 -> 2 g_pbme3"
    reaction_geometries:
      g_pbme3: gmtkn55_HEAVYSB11:pbme3
      g_pb2me6: gmtkn55_HEAVYSB11:pb2me6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_HEAVYSB11:sh"
  reference_value: 67.85
  setup:
    reaction_formula: "1 g_h2s2 -> 2 g_sh"
    reaction_geometries:
      g_sh: gmtkn55_HEAVYSB11:sh
      g_h2s2: gmtkn55_HEAVYSB11:h2s2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_HEAVYSB11:seh"
  reference_value: 58.37
  setup:
    reaction_formula: "1 g_h2se2 -> 2 g_seh"
    reaction_geometries:
      g_seh: gmtkn55_HEAVYSB11:seh
      g_h2se2: gmtkn55_HEAVYSB11:h2se2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_HEAVYSB11:teme"
  reference_value: 52.91
  setup:
    reaction_formula: "1 g_te2me2 -> 2 g_teme"
    reaction_geometries:
      g_teme: gmtkn55_HEAVYSB11:teme
      g_te2me2: gmtkn55_HEAVYSB11:te2me2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_HEAVYSB11:pme2"
  reference_value: 61.85
  setup:
    reaction_formula: "1 g_p2me4 -> 2 g_pme2"
    reaction_geometries:
      g_pme2: gmtkn55_HEAVYSB11:pme2
      g_p2me4: gmtkn55_HEAVYSB11:p2me4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_HEAVYSB11:asme2"
  reference_value: 52.18
  setup:
    reaction_formula: "1 g_as2me4 -> 2 g_asme2"
    reaction_geometries:
      g_asme2: gmtkn55_HEAVYSB11:asme2
      g_as2me4: gmtkn55_HEAVYSB11:as2me4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_HEAVYSB11:sbme2"
  reference_value: 43.79
  setup:
    reaction_formula: "1 g_sb2me4 -> 2 g_sbme2"
    reaction_geometries:
      g_sbme2: gmtkn55_HEAVYSB11:sbme2
      g_sb2me4: gmtkn55_HEAVYSB11:sb2me4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_HEAVYSB11:cl"
  reference_value: 59.65
  setup:
    reaction_formula: "1 g_cl2 -> 2 g_cl"
    reaction_geometries:
      g_cl: gmtkn55_HEAVYSB11:cl
      g_cl2: gmtkn55_HEAVYSB11:cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_HEAVYSB11:br"
  reference_value: 53.17
  setup:
    reaction_formula: "1 g_br2 -> 2 g_br"
    reaction_geometries:
      g_br: gmtkn55_HEAVYSB11:br
      g_br2: gmtkn55_HEAVYSB11:br2
  tags: ""