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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_SIE4x4
  references: 
    "10.1021/CT900489G": "L. Goerigk; S. Grimme, J. Chem. Theory Comput., 2010, 6, 107-126"

  text: "Self-interaction-error related problems"
  method_geometry: "SCS-MP2/def2-TZVPP"
  method_energy: "W2-F12, HF/CBS for H2+"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_SIE4x4:h"
  reference_value: 64.4
  setup:
    reaction_formula: "1 g_h2plus_1.0 -> 1 g_h"
    reaction_geometries:
      g_h: gmtkn55_SIE4x4:h
      g_h2plus_1.0: gmtkn55_SIE4x4:h2+_1.0
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_SIE4x4:h"
  reference_value: 58.9
  setup:
    reaction_formula: "1 g_h2plus_1.25 -> 1 g_h"
    reaction_geometries:
      g_h: gmtkn55_SIE4x4:h
      g_h2plus_1.25: gmtkn55_SIE4x4:h2+_1.25
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_SIE4x4:h"
  reference_value: 48.7
  setup:
    reaction_formula: "1 g_h2plus_1.5 -> 1 g_h"
    reaction_geometries:
      g_h: gmtkn55_SIE4x4:h
      g_h2plus_1.5: gmtkn55_SIE4x4:h2+_1.5
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_SIE4x4:h"
  reference_value: 38.3
  setup:
    reaction_formula: "1 g_h2plus_1.75 -> 1 g_h"
    reaction_geometries:
      g_h: gmtkn55_SIE4x4:h
      g_h2plus_1.75: gmtkn55_SIE4x4:h2+_1.75
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_SIE4x4:he"
  reference_value: 56.9
  setup:
    reaction_formula: "1 g_he2plus_1.0 -> 1 g_he + 1 g_heplus"
    reaction_geometries:
      g_he: gmtkn55_SIE4x4:he
      g_heplus: gmtkn55_SIE4x4:he+
      g_he2plus_1.0: gmtkn55_SIE4x4:he2+_1.0
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_SIE4x4:he"
  reference_value: 46.9
  setup:
    reaction_formula: "1 g_he2plus_1.25 -> 1 g_he + 1 g_heplus"
    reaction_geometries:
      g_he: gmtkn55_SIE4x4:he
      g_heplus: gmtkn55_SIE4x4:he+
      g_he2plus_1.25: gmtkn55_SIE4x4:he2+_1.25
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_SIE4x4:he"
  reference_value: 31.3
  setup:
    reaction_formula: "1 g_he2plus_1.5 -> 1 g_he + 1 g_heplus"
    reaction_geometries:
      g_he: gmtkn55_SIE4x4:he
      g_heplus: gmtkn55_SIE4x4:he+
      g_he2plus_1.5: gmtkn55_SIE4x4:he2+_1.5
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_SIE4x4:he"
  reference_value: 19.1
  setup:
    reaction_formula: "1 g_he2plus_1.75 -> 1 g_he + 1 g_heplus"
    reaction_geometries:
      g_he: gmtkn55_SIE4x4:he
      g_heplus: gmtkn55_SIE4x4:he+
      g_he2plus_1.75: gmtkn55_SIE4x4:he2+_1.75
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_SIE4x4:nh3"
  reference_value: 35.9
  setup:
    reaction_formula: "1 g_nh32plus_1.0 -> 1 g_nh3 + 1 g_nh3plus"
    reaction_geometries:
      g_nh3: gmtkn55_SIE4x4:nh3
      g_nh3plus: gmtkn55_SIE4x4:nh3+
      g_nh32plus_1.0: gmtkn55_SIE4x4:nh32+_1.0
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_SIE4x4:nh3"
  reference_value: 25.9
  setup:
    reaction_formula: "1 g_nh32plus_1.25 -> 1 g_nh3 + 1 g_nh3plus"
    reaction_geometries:
      g_nh3: gmtkn55_SIE4x4:nh3
      g_nh3plus: gmtkn55_SIE4x4:nh3+
      g_nh32plus_1.25: gmtkn55_SIE4x4:nh32+_1.25
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_SIE4x4:nh3"
  reference_value: 13.4
  setup:
    reaction_formula: "1 g_nh32plus_1.5 -> 1 g_nh3 + 1 g_nh3plus"
    reaction_geometries:
      g_nh3: gmtkn55_SIE4x4:nh3
      g_nh3plus: gmtkn55_SIE4x4:nh3+
      g_nh32plus_1.5: gmtkn55_SIE4x4:nh32+_1.5
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_SIE4x4:nh3"
  reference_value: 4.9
  setup:
    reaction_formula: "1 g_nh32plus_1.75 -> 1 g_nh3 + 1 g_nh3plus"
    reaction_geometries:
      g_nh3: gmtkn55_SIE4x4:nh3
      g_nh3plus: gmtkn55_SIE4x4:nh3+
      g_nh32plus_1.75: gmtkn55_SIE4x4:nh32+_1.75
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_SIE4x4:h2o"
  reference_value: 39.7
  setup:
    reaction_formula: "1 g_h2o2plus_1.0 -> 1 g_h2o + 1 g_h2oplus"
    reaction_geometries:
      g_h2o: gmtkn55_SIE4x4:h2o
      g_h2oplus: gmtkn55_SIE4x4:h2o+
      g_h2o2plus_1.0: gmtkn55_SIE4x4:h2o2+_1.0
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_SIE4x4:h2o"
  reference_value: 29.1
  setup:
    reaction_formula: "1 g_h2o2plus_1.25 -> 1 g_h2o + 1 g_h2oplus"
    reaction_geometries:
      g_h2o: gmtkn55_SIE4x4:h2o
      g_h2oplus: gmtkn55_SIE4x4:h2o+
      g_h2o2plus_1.25: gmtkn55_SIE4x4:h2o2+_1.25
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_SIE4x4:h2o"
  reference_value: 16.9
  setup:
    reaction_formula: "1 g_h2o2plus_1.5 -> 1 g_h2o + 1 g_h2oplus"
    reaction_geometries:
      g_h2o: gmtkn55_SIE4x4:h2o
      g_h2oplus: gmtkn55_SIE4x4:h2o+
      g_h2o2plus_1.5: gmtkn55_SIE4x4:h2o2+_1.5
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_SIE4x4:h2o"
  reference_value: 9.3
  setup:
    reaction_formula: "1 g_h2o2plus_1.75 -> 1 g_h2o + 1 g_h2oplus"
    reaction_geometries:
      g_h2o: gmtkn55_SIE4x4:h2o
      g_h2oplus: gmtkn55_SIE4x4:h2o+
      g_h2o2plus_1.75: gmtkn55_SIE4x4:h2o2+_1.75
  tags: ""