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

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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_S22
  references: 
    "10.1039/b600027d": "Jurečka, P.; Šponer, J.; Černý, J.; Hobza, P. Phys. Chem. Chem. Phys. 2006, 8, 1985-1993."
    "10.1063/1.3378024": "Takatani, T.; Hohenstein, E. G.; Malagoli, M.; Marshall, M. S.; Sherrill, C. D. J. Chem. Phys. 2010, 132, 144104."
  text: "binding energies of noncovalently bound dimers"
  method_energy: "CCSD(T)/CBS"
  notes: |
    The default reference energies are the updated values from Takatani et al. 2010
    
  global_setup:
    job: reaction
    reaction_print: []
    calculation:
      geometry_setup_from_file: yes

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn_S22:01"
  reference_value: 3.17
  setup:
    reaction_formula: "1 g_01 -> 2 g_01a"
    reaction_geometries:
      g_01: gmtkn_S22:01
      g_01a: gmtkn_S22:01a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_S22:02"
  reference_value: 5.02
  setup:
    reaction_formula: "1 g_02 -> 2 g_02a"
    reaction_geometries:
      g_02: gmtkn_S22:02
      g_02a: gmtkn_S22:02a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_S22:03"
  reference_value: 18.80
  setup:
    reaction_formula: "1 g_03 -> 2 g_03a"
    reaction_geometries:
      g_03: gmtkn_S22:03
      g_03a: gmtkn_S22:03a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_S22:04"
  reference_value: 16.12
  setup:
    reaction_formula: "1 g_04 -> 2 g_04a"
    reaction_geometries:
      g_04: gmtkn_S22:04
      g_04a: gmtkn_S22:04a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_S22:05"
  reference_value: 20.69
  setup:
    reaction_formula: "1 g_05 -> 2 g_05a"
    reaction_geometries:
      g_05: gmtkn_S22:05
      g_05a: gmtkn_S22:05a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_S22:06"
  reference_value: 17.00
  setup:
    reaction_formula: "1 g_06 -> 1 g_06a + 1 g_06b"
    reaction_geometries:
      g_06: gmtkn_S22:06
      g_06a: gmtkn_S22:06a
      g_06b: gmtkn_S22:06b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn_S22:07"
  reference_value: 16.74
  setup:
    reaction_formula: "1 g_07 -> 1 g_07a + 1 g_07b"
    reaction_geometries:
      g_07: gmtkn_S22:07
      g_07a: gmtkn_S22:07a
      g_07b: gmtkn_S22:07b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn_S22:08"
  reference_value: 0.53
  setup:
    reaction_formula: "1 g_08 -> 2 g_08a"
    reaction_geometries:
      g_08: gmtkn_S22:08
      g_08a: gmtkn_S22:08a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn_S22:09"
  reference_value: 1.50
  setup:
    reaction_formula: "1 g_09 -> 2 g_09a"
    reaction_geometries:
      g_09: gmtkn_S22:09
      g_09a: gmtkn_S22:09a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn_S22:10"
  reference_value: 1.45
  setup:
    reaction_formula: "1 g_10 -> 1 g_10a + 1 g_10b"
    reaction_geometries:
      g_10: gmtkn_S22:10
      g_10a: gmtkn_S22:10a
      g_10b: gmtkn_S22:10b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn_S22:11"
  reference_value: 2.62
  setup:
    reaction_formula: "1 g_11 -> 2 g_11a"
    reaction_geometries:
      g_11: gmtkn_S22:11
      g_11a: gmtkn_S22:11a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn_S22:12"
  reference_value: 4.20
  setup:
    reaction_formula: "1 g_12 -> 2 g_12a"
    reaction_geometries:
      g_12: gmtkn_S22:12
      g_12a: gmtkn_S22:12a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn_S22:13"
  reference_value: 9.74
  setup:
    reaction_formula: "1 g_13 -> 2 g_13a"
    reaction_geometries:
      g_13: gmtkn_S22:13
      g_13a: gmtkn_S22:13a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn_S22:14"
  reference_value: 4.59
  setup:
    reaction_formula: "1 g_14 -> 1 g_14a + 1 g_14b"
    reaction_geometries:
      g_14: gmtkn_S22:14
      g_14a: gmtkn_S22:14a
      g_14b: gmtkn_S22:14b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn_S22:15"
  reference_value: 11.66
  setup:
    reaction_formula: "1 g_15 -> 1 g_15a + 1 g_15b"
    reaction_geometries:
      g_15: gmtkn_S22:15
      g_15a: gmtkn_S22:15a
      g_15b: gmtkn_S22:15b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn_S22:16"
  reference_value: 1.51
  setup:
    reaction_formula: "1 g_16 -> 1 g_16a + 1 g_16b"
    reaction_geometries:
      g_16: gmtkn_S22:16
      g_16a: gmtkn_S22:16a
      g_16b: gmtkn_S22:16b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn_S22:17"
  reference_value: 3.29
  setup:
    reaction_formula: "1 g_17 -> 1 g_17a + 1 g_17b"
    reaction_geometries:
      g_17: gmtkn_S22:17
      g_17a: gmtkn_S22:17a
      g_17b: gmtkn_S22:17b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn_S22:18"
  reference_value: 2.32
  setup:
    reaction_formula: "1 g_18 -> 1 g_18a + 1 g_18b"
    reaction_geometries:
      g_18: gmtkn_S22:18
      g_18a: gmtkn_S22:18a
      g_18b: gmtkn_S22:18b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn_S22:19"
  reference_value: 4.55
  setup:
    reaction_formula: "1 g_19 -> 1 g_19a + 1 g_19b"
    reaction_geometries:
      g_19: gmtkn_S22:19
      g_19a: gmtkn_S22:19a
      g_19b: gmtkn_S22:19b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn_S22:20"
  reference_value: 2.71
  setup:
    reaction_formula: "1 g_20 -> 1 g_20a + 1 g_20b"
    reaction_geometries:
      g_20: gmtkn_S22:20
      g_20a: gmtkn_S22:20a
      g_20b: gmtkn_S22:20b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn_S22:21"
  reference_value: 5.62
  setup:
    reaction_formula: "1 g_21 -> 1 g_21a + 1 g_21b"
    reaction_geometries:
      g_21: gmtkn_S22:21
      g_21a: gmtkn_S22:21a
      g_21b: gmtkn_S22:21b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn_S22:22"
  reference_value: 7.09
  setup:
    reaction_formula: "1 g_22 -> 1 g_22a + 1 g_22b"
    reaction_geometries:
      g_22: gmtkn_S22:22
      g_22a: gmtkn_S22:22a
      g_22b: gmtkn_S22:22b
  tags: ""