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

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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_PA
  references:
    "10.1063/1.1356014": "Parthiban, S.; Martin J. M. L. J. Chem. Phys. 2001, 114, 6014-6029."
    "10.1021/jp0630626": "Zhao, Y.; Truhlar D. G. J. Phys. Chem. A 2006, 110, 10478-10486."
  text: "adiabatic proton affinities"
  method_energy: "CCSD(T)/CBS and W1"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn_PA:p2"
  reference_value: 167.8
  setup:
    reaction_formula: "1 g_p2p -> 1 g_p2"
    reaction_geometries:
      g_p2: gmtkn_PA:p2
      g_p2p: gmtkn_PA:p2p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_PA:p4"
  reference_value: 193.4
  setup:
    reaction_formula: "1 g_p4p -> 1 g_p4"
    reaction_geometries:
      g_p4: gmtkn_PA:p4
      g_p4p: gmtkn_PA:p4p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_PA:p6"
  reference_value: 209.7
  setup:
    reaction_formula: "1 g_p6p -> 1 g_p6"
    reaction_geometries:
      g_p6: gmtkn_PA:p6
      g_p6p: gmtkn_PA:p6p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_PA:p8"
  reference_value: 219.7
  setup:
    reaction_formula: "1 g_p8p -> 1 g_p8"
    reaction_geometries:
      g_p8: gmtkn_PA:p8
      g_p8p: gmtkn_PA:p8p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_PA:nh3"
  reference_value: 211.9
  setup:
    reaction_formula: "1 g_nh3p -> 1 g_nh3"
    reaction_geometries:
      g_nh3: gmtkn_PA:nh3
      g_nh3p: gmtkn_PA:nh3p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_PA:h2o"
  reference_value: 171.6
  setup:
    reaction_formula: "1 g_h2op -> 1 g_h2o"
    reaction_geometries:
      g_h2o: gmtkn_PA:h2o
      g_h2op: gmtkn_PA:h2op
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn_PA:c2h2"
  reference_value: 157.4
  setup:
    reaction_formula: "1 g_c2h2p -> 1 g_c2h2"
    reaction_geometries:
      g_c2h2: gmtkn_PA:c2h2
      g_c2h2p: gmtkn_PA:c2h2p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn_PA:sih4"
  reference_value: 156.8
  setup:
    reaction_formula: "1 g_sih4p -> 1 g_sih4"
    reaction_geometries:
      g_sih4: gmtkn_PA:sih4
      g_sih4p: gmtkn_PA:sih4p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn_PA:ph3"
  reference_value: 192.7
  setup:
    reaction_formula: "1 g_ph3p -> 1 g_ph3"
    reaction_geometries:
      g_ph3: gmtkn_PA:ph3
      g_ph3p: gmtkn_PA:ph3p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn_PA:h2s"
  reference_value: 174.2
  setup:
    reaction_formula: "1 g_h2sp -> 1 g_h2s"
    reaction_geometries:
      g_h2s: gmtkn_PA:h2s
      g_h2sp: gmtkn_PA:h2sp
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn_PA:hcl"
  reference_value: 137.8
  setup:
    reaction_formula: "1 g_hclp -> 1 g_hcl"
    reaction_geometries:
      g_hcl: gmtkn_PA:hcl
      g_hclp: gmtkn_PA:hclp
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn_PA:h2"
  reference_value: 106.3
  setup:
    reaction_formula: "1 g_h2p -> 1 g_h2"
    reaction_geometries:
      g_h2: gmtkn_PA:h2
      g_h2p: gmtkn_PA:h2p
  tags: ""