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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_AHB21
  references: 
    "10.1021/ct5010593": "K. U. Lao, R. Schäffer, G. Jansen, J. M. Herbert, J. Chem. Theory Comput., 2015, 11, 2473-2486."

  text: "Interaction energies in anion–neutral dimers"
  method_geometry: ""
  method_energy: "CCSD(T)-(F12)/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_AHB21:1"
  reference_value: -17.79
  setup:
    reaction_formula: "1 g_1A + 1 g_1B -> 1 g_1"
    reaction_geometries:
      g_1: gmtkn55_AHB21:1
      g_1A: gmtkn55_AHB21:1A
      g_1B: gmtkn55_AHB21:1B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_AHB21:2"
  reference_value: -32.50
  setup:
    reaction_formula: "1 g_2A + 1 g_2B -> 1 g_2"
    reaction_geometries:
      g_2: gmtkn55_AHB21:2
      g_2A: gmtkn55_AHB21:2A
      g_2B: gmtkn55_AHB21:2B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_AHB21:3"
  reference_value: -65.68
  setup:
    reaction_formula: "1 g_3A + 1 g_3B -> 1 g_3"
    reaction_geometries:
      g_3: gmtkn55_AHB21:3
      g_3A: gmtkn55_AHB21:3A
      g_3B: gmtkn55_AHB21:3B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_AHB21:4"
  reference_value: -8.98
  setup:
    reaction_formula: "1 g_4A + 1 g_4B -> 1 g_4"
    reaction_geometries:
      g_4: gmtkn55_AHB21:4
      g_4A: gmtkn55_AHB21:4A
      g_4B: gmtkn55_AHB21:4B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_AHB21:5"
  reference_value: -15.61
  setup:
    reaction_formula: "1 g_5A + 1 g_5B -> 1 g_5"
    reaction_geometries:
      g_5: gmtkn55_AHB21:5
      g_5A: gmtkn55_AHB21:5A
      g_5B: gmtkn55_AHB21:5B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_AHB21:6"
  reference_value: -25.52
  setup:
    reaction_formula: "1 g_6A + 1 g_6B -> 1 g_6"
    reaction_geometries:
      g_6: gmtkn55_AHB21:6
      g_6A: gmtkn55_AHB21:6A
      g_6B: gmtkn55_AHB21:6B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_AHB21:7"
  reference_value: -14.35
  setup:
    reaction_formula: "1 g_7A + 1 g_7B -> 1 g_7"
    reaction_geometries:
      g_7: gmtkn55_AHB21:7
      g_7A: gmtkn55_AHB21:7A
      g_7B: gmtkn55_AHB21:7B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_AHB21:8"
  reference_value: -41.79
  setup:
    reaction_formula: "1 g_8A + 1 g_8B -> 1 g_8"
    reaction_geometries:
      g_8: gmtkn55_AHB21:8
      g_8A: gmtkn55_AHB21:8A
      g_8B: gmtkn55_AHB21:8B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_AHB21:9"
  reference_value: -17.03
  setup:
    reaction_formula: "1 g_9A + 1 g_9B -> 1 g_9"
    reaction_geometries:
      g_9: gmtkn55_AHB21:9
      g_9A: gmtkn55_AHB21:9A
      g_9B: gmtkn55_AHB21:9B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_AHB21:10"
  reference_value: -37.31
  setup:
    reaction_formula: "1 g_10A + 1 g_10B -> 1 g_10"
    reaction_geometries:
      g_10: gmtkn55_AHB21:10
      g_10A: gmtkn55_AHB21:10A
      g_10B: gmtkn55_AHB21:10B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_AHB21:11"
  reference_value: -7.97
  setup:
    reaction_formula: "1 g_11A + 1 g_11B -> 1 g_11"
    reaction_geometries:
      g_11: gmtkn55_AHB21:11
      g_11A: gmtkn55_AHB21:11A
      g_11B: gmtkn55_AHB21:11B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_AHB21:12"
  reference_value: -14.13
  setup:
    reaction_formula: "1 g_12A + 1 g_12B -> 1 g_12"
    reaction_geometries:
      g_12: gmtkn55_AHB21:12
      g_12A: gmtkn55_AHB21:12A
      g_12B: gmtkn55_AHB21:12B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_AHB21:13"
  reference_value: -26.01
  setup:
    reaction_formula: "1 g_13A + 1 g_13B -> 1 g_13"
    reaction_geometries:
      g_13: gmtkn55_AHB21:13
      g_13A: gmtkn55_AHB21:13A
      g_13B: gmtkn55_AHB21:13B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_AHB21:14"
  reference_value: -11.07
  setup:
    reaction_formula: "1 g_14A + 1 g_14B -> 1 g_14"
    reaction_geometries:
      g_14: gmtkn55_AHB21:14
      g_14A: gmtkn55_AHB21:14A
      g_14B: gmtkn55_AHB21:14B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_AHB21:15"
  reference_value: -8.62
  setup:
    reaction_formula: "1 g_15A + 1 g_15B -> 1 g_15"
    reaction_geometries:
      g_15: gmtkn55_AHB21:15
      g_15A: gmtkn55_AHB21:15A
      g_15B: gmtkn55_AHB21:15B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_AHB21:16"
  reference_value: -15.73
  setup:
    reaction_formula: "1 g_16A + 1 g_16B -> 1 g_16"
    reaction_geometries:
      g_16: gmtkn55_AHB21:16
      g_16A: gmtkn55_AHB21:16A
      g_16B: gmtkn55_AHB21:16B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_AHB21:17"
  reference_value: -26.24
  setup:
    reaction_formula: "1 g_17A + 1 g_17B -> 1 g_17"
    reaction_geometries:
      g_17: gmtkn55_AHB21:17
      g_17A: gmtkn55_AHB21:17A
      g_17B: gmtkn55_AHB21:17B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_AHB21:18"
  reference_value: -12.80
  setup:
    reaction_formula: "1 g_18A + 1 g_18B -> 1 g_18"
    reaction_geometries:
      g_18: gmtkn55_AHB21:18
      g_18A: gmtkn55_AHB21:18A
      g_18B: gmtkn55_AHB21:18B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_AHB21:19"
  reference_value: -20.65
  setup:
    reaction_formula: "1 g_19A + 1 g_19B -> 1 g_19"
    reaction_geometries:
      g_19: gmtkn55_AHB21:19
      g_19A: gmtkn55_AHB21:19A
      g_19B: gmtkn55_AHB21:19B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_AHB21:20"
  reference_value: -21.03
  setup:
    reaction_formula: "1 g_20A + 1 g_20B -> 1 g_20"
    reaction_geometries:
      g_20: gmtkn55_AHB21:20
      g_20A: gmtkn55_AHB21:20A
      g_20B: gmtkn55_AHB21:20B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn55_AHB21:21"
  reference_value: -31.40
  setup:
    reaction_formula: "1 g_21A + 1 g_21B -> 1 g_21"
    reaction_geometries:
      g_21: gmtkn55_AHB21:21
      g_21A: gmtkn55_AHB21:21A
      g_21B: gmtkn55_AHB21:21B
  tags: ""