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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_S22
  references: 
    "10.1063/1.3659142": "M. S. Marshall, L. A. Burns, C. D. Sherrill, J. Chem. Phys., 2011, 135, 194102."

  text: "Binding energies of noncovalently bound dimers"
  method_geometry: ""
  method_energy: "S22B values by Sherrill et al. J Chem. Phys 135, 194102 (2011)"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_S22:01"
  reference_value: 3.133
  setup:
    reaction_formula: "1 g_01 -> 2 g_01a"
    reaction_geometries:
      g_01: gmtkn55_S22:01
      g_01a: gmtkn55_S22:01a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_S22:02"
  reference_value: 4.989
  setup:
    reaction_formula: "1 g_02 -> 2 g_02a"
    reaction_geometries:
      g_02: gmtkn55_S22:02
      g_02a: gmtkn55_S22:02a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_S22:03"
  reference_value: 18.753
  setup:
    reaction_formula: "1 g_03 -> 2 g_03a"
    reaction_geometries:
      g_03: gmtkn55_S22:03
      g_03a: gmtkn55_S22:03a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_S22:04"
  reference_value: 16.062
  setup:
    reaction_formula: "1 g_04 -> 2 g_04a"
    reaction_geometries:
      g_04: gmtkn55_S22:04
      g_04a: gmtkn55_S22:04a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_S22:05"
  reference_value: 20.641
  setup:
    reaction_formula: "1 g_05 -> 2 g_05a"
    reaction_geometries:
      g_05: gmtkn55_S22:05
      g_05a: gmtkn55_S22:05a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_S22:06"
  reference_value: 16.934
  setup:
    reaction_formula: "1 g_06 -> 1 g_06a + 1 g_06b"
    reaction_geometries:
      g_06: gmtkn55_S22:06
      g_06a: gmtkn55_S22:06a
      g_06b: gmtkn55_S22:06b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_S22:07"
  reference_value: 16.66
  setup:
    reaction_formula: "1 g_07 -> 1 g_07a + 1 g_07b"
    reaction_geometries:
      g_07: gmtkn55_S22:07
      g_07a: gmtkn55_S22:07a
      g_07b: gmtkn55_S22:07b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_S22:08"
  reference_value: 0.527
  setup:
    reaction_formula: "1 g_08 -> 2 g_08a"
    reaction_geometries:
      g_08: gmtkn55_S22:08
      g_08a: gmtkn55_S22:08a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_S22:09"
  reference_value: 1.472
  setup:
    reaction_formula: "1 g_09 -> 2 g_09a"
    reaction_geometries:
      g_09: gmtkn55_S22:09
      g_09a: gmtkn55_S22:09a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_S22:10"
  reference_value: 1.448
  setup:
    reaction_formula: "1 g_10 -> 1 g_10a + 1 g_10b"
    reaction_geometries:
      g_10: gmtkn55_S22:10
      g_10a: gmtkn55_S22:10a
      g_10b: gmtkn55_S22:10b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_S22:11"
  reference_value: 2.654
  setup:
    reaction_formula: "1 g_11 -> 2 g_11a"
    reaction_geometries:
      g_11: gmtkn55_S22:11
      g_11a: gmtkn55_S22:11a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_S22:12"
  reference_value: 4.255
  setup:
    reaction_formula: "1 g_12 -> 2 g_12a"
    reaction_geometries:
      g_12: gmtkn55_S22:12
      g_12a: gmtkn55_S22:12a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_S22:13"
  reference_value: 9.805
  setup:
    reaction_formula: "1 g_13 -> 2 g_13a"
    reaction_geometries:
      g_13: gmtkn55_S22:13
      g_13a: gmtkn55_S22:13a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_S22:14"
  reference_value: 4.524
  setup:
    reaction_formula: "1 g_14 -> 1 g_14a + 1 g_14b"
    reaction_geometries:
      g_14: gmtkn55_S22:14
      g_14a: gmtkn55_S22:14a
      g_14b: gmtkn55_S22:14b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_S22:15"
  reference_value: 11.73
  setup:
    reaction_formula: "1 g_15 -> 1 g_15a + 1 g_15b"
    reaction_geometries:
      g_15: gmtkn55_S22:15
      g_15a: gmtkn55_S22:15a
      g_15b: gmtkn55_S22:15b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_S22:16"
  reference_value: 1.496
  setup:
    reaction_formula: "1 g_16 -> 1 g_16a + 1 g_16b"
    reaction_geometries:
      g_16: gmtkn55_S22:16
      g_16a: gmtkn55_S22:16a
      g_16b: gmtkn55_S22:16b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_S22:17"
  reference_value: 3.275
  setup:
    reaction_formula: "1 g_17 -> 1 g_17a + 1 g_17b"
    reaction_geometries:
      g_17: gmtkn55_S22:17
      g_17a: gmtkn55_S22:17a
      g_17b: gmtkn55_S22:17b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_S22:18"
  reference_value: 2.312
  setup:
    reaction_formula: "1 g_18 -> 1 g_18a + 1 g_18b"
    reaction_geometries:
      g_18: gmtkn55_S22:18
      g_18a: gmtkn55_S22:18a
      g_18b: gmtkn55_S22:18b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_S22:19"
  reference_value: 4.541
  setup:
    reaction_formula: "1 g_19 -> 1 g_19a + 1 g_19b"
    reaction_geometries:
      g_19: gmtkn55_S22:19
      g_19a: gmtkn55_S22:19a
      g_19b: gmtkn55_S22:19b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_S22:20"
  reference_value: 2.717
  setup:
    reaction_formula: "1 g_20 -> 1 g_20a + 1 g_20b"
    reaction_geometries:
      g_20: gmtkn55_S22:20
      g_20a: gmtkn55_S22:20a
      g_20b: gmtkn55_S22:20b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn55_S22:21"
  reference_value: 5.627
  setup:
    reaction_formula: "1 g_21 -> 1 g_21a + 1 g_21b"
    reaction_geometries:
      g_21: gmtkn55_S22:21
      g_21a: gmtkn55_S22:21a
      g_21b: gmtkn55_S22:21b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn55_S22:22"
  reference_value: 7.097
  setup:
    reaction_formula: "1 g_22 -> 1 g_22a + 1 g_22b"
    reaction_geometries:
      g_22: gmtkn55_S22:22
      g_22a: gmtkn55_S22:22a
      g_22b: gmtkn55_S22:22b
  tags: ""