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

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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_SIE11
  references: 
    "10.1021/ct900489g": "Goerigk, L.; Grimme S. J. Chem. Theory Comput. 2010, 6, 107-126."
  text: "self-interaction error related problems"
  method_energy: "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: "gmtkn_SIE11:he"
  reference_value: 57.44
  setup:
    reaction_formula: "1 g_he2plus -> 1 g_he + 1 g_heplus"
    reaction_geometries:
      g_he: gmtkn_SIE11:he
      g_heplus: gmtkn_SIE11:he+
      g_he2plus: gmtkn_SIE11:he2+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_SIE11:nh3"
  reference_value: 35.34
  setup:
    reaction_formula: "1 g_nh32plus -> 1 g_nh3 + 1 g_nh3plus"
    reaction_geometries:
      g_nh3: gmtkn_SIE11:nh3
      g_nh3plus: gmtkn_SIE11:nh3+
      g_nh32plus: gmtkn_SIE11:nh32+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_SIE11:h2o"
  reference_value: 37.25
  setup:
    reaction_formula: "1 g_h2o2plus -> 1 g_h2o + 1 g_h2oplus"
    reaction_geometries:
      g_h2o: gmtkn_SIE11:h2o
      g_h2oplus: gmtkn_SIE11:h2o+
      g_h2o2plus: gmtkn_SIE11:h2o2+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_SIE11:but+"
  reference_value: 35.28
  setup:
    reaction_formula: "1 g_butplus -> 1 g_ethyl + 1 g_ethylplus"
    reaction_geometries:
      g_butplus: gmtkn_SIE11:but+
      g_ethyl: gmtkn_SIE11:ethyl
      g_ethylplus: gmtkn_SIE11:ethyl+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_SIE11:ch3"
  reference_value: 22.57
  setup:
    reaction_formula: "1 g_acetonplus -> 1 g_ch3 + 1 g_acetyl"
    reaction_geometries:
      g_ch3: gmtkn_SIE11:ch3
      g_acetyl: gmtkn_SIE11:acetyl
      g_acetonplus: gmtkn_SIE11:aceton+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_SIE11:clclf"
  reference_value: -1.01
  setup:
    reaction_formula: "1 g_clfcl -> 1 g_clclf"
    reaction_geometries:
      g_clclf: gmtkn_SIE11:clclf
      g_clfcl: gmtkn_SIE11:clfcl
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn_SIE11:c2h4"
  reference_value: 1.08
  setup:
    reaction_formula: "1 g_c2h4_f2 -> 1 g_c2h4 + 1 g_f2"
    reaction_geometries:
      g_c2h4: gmtkn_SIE11:c2h4
      g_f2: gmtkn_SIE11:f2
      g_c2h4_f2: gmtkn_SIE11:c2h4_f2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn_SIE11:li"
  reference_value: 9.50
  setup:
    reaction_formula: "1 g_bz_li -> 1 g_li + 1 g_bz"
    reaction_geometries:
      g_li: gmtkn_SIE11:li
      g_bz: gmtkn_SIE11:bz
      g_bz_li: gmtkn_SIE11:bz_li
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn_SIE11:nh3"
  reference_value: 10.50
  setup:
    reaction_formula: "1 g_nh3_clf -> 1 g_nh3 + 1 g_clf"
    reaction_geometries:
      g_nh3: gmtkn_SIE11:nh3
      g_clf: gmtkn_SIE11:clf
      g_nh3_clf: gmtkn_SIE11:nh3_clf
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn_SIE11:mgo"
  reference_value: 69.56
  setup:
    reaction_formula: "1 g_naomg -> 1 g_mgo + 1 g_na"
    reaction_geometries:
      g_mgo: gmtkn_SIE11:mgo
      g_na: gmtkn_SIE11:na
      g_naomg: gmtkn_SIE11:naomg
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn_SIE11:li"
  reference_value: 94.36
  setup:
    reaction_formula: "1 g_li_f2 -> 1 g_li + 1 g_f2"
    reaction_geometries:
      g_li: gmtkn_SIE11:li
      g_f2: gmtkn_SIE11:f2
      g_li_f2: gmtkn_SIE11:li_f2
  tags: ""