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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_IL16
  references: 
    "10.1021/ct5010593": "K. U. Lao, R. Schäffer, G. Jansen and J. M. Herbert, J. Chem. Theory Comput., 2015, 11, 2473-2486."

  text: "Interaction energies in anion–cation dimers"
  method_geometry: ""
  method_energy: |
    CSD(T)/CBS reference values from JCTC 2015, 11, 2473.
    The three benzene/alkali+ complexes are based on est. CCSD(T)/CBS

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_IL16:008"
  reference_value: -100.41
  setup:
    reaction_formula: "1 g_008A + 1 g_008B -> 1 g_008"
    reaction_geometries:
      g_008: gmtkn55_IL16:008
      g_008A: gmtkn55_IL16:008A
      g_008B: gmtkn55_IL16:008B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_IL16:144"
  reference_value: -120.80
  setup:
    reaction_formula: "1 g_144A + 1 g_144B -> 1 g_144"
    reaction_geometries:
      g_144: gmtkn55_IL16:144
      g_144A: gmtkn55_IL16:144A
      g_144B: gmtkn55_IL16:144B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_IL16:147"
  reference_value: -116.91
  setup:
    reaction_formula: "1 g_147A + 1 g_147B -> 1 g_147"
    reaction_geometries:
      g_147: gmtkn55_IL16:147
      g_147A: gmtkn55_IL16:147A
      g_147B: gmtkn55_IL16:147B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_IL16:148"
  reference_value: -105.01
  setup:
    reaction_formula: "1 g_148A + 1 g_148B -> 1 g_148"
    reaction_geometries:
      g_148: gmtkn55_IL16:148
      g_148A: gmtkn55_IL16:148A
      g_148B: gmtkn55_IL16:148B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_IL16:150"
  reference_value: -104.44
  setup:
    reaction_formula: "1 g_150A + 1 g_150B -> 1 g_150"
    reaction_geometries:
      g_150: gmtkn55_IL16:150
      g_150A: gmtkn55_IL16:150A
      g_150B: gmtkn55_IL16:150B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_IL16:152"
  reference_value: -87.42
  setup:
    reaction_formula: "1 g_152A + 1 g_152B -> 1 g_152"
    reaction_geometries:
      g_152: gmtkn55_IL16:152
      g_152A: gmtkn55_IL16:152A
      g_152B: gmtkn55_IL16:152B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_IL16:187"
  reference_value: -114.00
  setup:
    reaction_formula: "1 g_187A + 1 g_187B -> 1 g_187"
    reaction_geometries:
      g_187: gmtkn55_IL16:187
      g_187A: gmtkn55_IL16:187A
      g_187B: gmtkn55_IL16:187B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_IL16:202"
  reference_value: -113.51
  setup:
    reaction_formula: "1 g_202A + 1 g_202B -> 1 g_202"
    reaction_geometries:
      g_202: gmtkn55_IL16:202
      g_202A: gmtkn55_IL16:202A
      g_202B: gmtkn55_IL16:202B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_IL16:212"
  reference_value: -114.91
  setup:
    reaction_formula: "1 g_212A + 1 g_212B -> 1 g_212"
    reaction_geometries:
      g_212: gmtkn55_IL16:212
      g_212A: gmtkn55_IL16:212A
      g_212B: gmtkn55_IL16:212B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_IL16:213"
  reference_value: -112.75
  setup:
    reaction_formula: "1 g_213A + 1 g_213B -> 1 g_213"
    reaction_geometries:
      g_213: gmtkn55_IL16:213
      g_213A: gmtkn55_IL16:213A
      g_213B: gmtkn55_IL16:213B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_IL16:214"
  reference_value: -104.47
  setup:
    reaction_formula: "1 g_214A + 1 g_214B -> 1 g_214"
    reaction_geometries:
      g_214: gmtkn55_IL16:214
      g_214A: gmtkn55_IL16:214A
      g_214B: gmtkn55_IL16:214B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_IL16:227"
  reference_value: -118.19
  setup:
    reaction_formula: "1 g_227A + 1 g_227B -> 1 g_227"
    reaction_geometries:
      g_227: gmtkn55_IL16:227
      g_227A: gmtkn55_IL16:227A
      g_227B: gmtkn55_IL16:227B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_IL16:228"
  reference_value: -112.02
  setup:
    reaction_formula: "1 g_228A + 1 g_228B -> 1 g_228"
    reaction_geometries:
      g_228: gmtkn55_IL16:228
      g_228A: gmtkn55_IL16:228A
      g_228B: gmtkn55_IL16:228B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_IL16:229"
  reference_value: -106.53
  setup:
    reaction_formula: "1 g_229A + 1 g_229B -> 1 g_229"
    reaction_geometries:
      g_229: gmtkn55_IL16:229
      g_229A: gmtkn55_IL16:229A
      g_229B: gmtkn55_IL16:229B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_IL16:230"
  reference_value: -110.98
  setup:
    reaction_formula: "1 g_230A + 1 g_230B -> 1 g_230"
    reaction_geometries:
      g_230: gmtkn55_IL16:230
      g_230A: gmtkn55_IL16:230A
      g_230B: gmtkn55_IL16:230B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_IL16:231"
  reference_value: -102.37
  setup:
    reaction_formula: "1 g_231A + 1 g_231B -> 1 g_231"
    reaction_geometries:
      g_231: gmtkn55_IL16:231
      g_231A: gmtkn55_IL16:231A
      g_231B: gmtkn55_IL16:231B
  tags: ""