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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_PA26
  references: 
    "10.1021/CT900489G": "L. Goerigk and S. Grimme, J. Chem. Theory Comput., 2010, 6, 107-126"
    "10.1063/1.1356014": "S. Parthiban; J. M. L. Martin, J. Chem. Phys. 2001, 114, 6014-6029"
    "10.1021/JP0630626": "Y. Zhao; D. G. Truhlar J. Phys. Chem. A 2006, 110, 10478-10486"

  text: "Adiabatic proton affinities (incl. of amino acids)"

  method_energy: "Mix of W1-F12, W2-F12 and CCSD(T)/CBS(def2-TZVPP/def2-QZVPP)"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_PA26:p2"
  reference_value: 167.2
  setup:
    reaction_formula: "1 g_p2p -> 1 g_p2"
    reaction_geometries:
      g_p2: gmtkn55_PA26:p2
      g_p2p: gmtkn55_PA26:p2p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_PA26:p4"
  reference_value: 192.9
  setup:
    reaction_formula: "1 g_p4p -> 1 g_p4"
    reaction_geometries:
      g_p4: gmtkn55_PA26:p4
      g_p4p: gmtkn55_PA26:p4p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_PA26:p6"
  reference_value: 209.2
  setup:
    reaction_formula: "1 g_p6p -> 1 g_p6"
    reaction_geometries:
      g_p6: gmtkn55_PA26:p6
      g_p6p: gmtkn55_PA26:p6p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_PA26:p8"
  reference_value: 219.2
  setup:
    reaction_formula: "1 g_p8p -> 1 g_p8"
    reaction_geometries:
      g_p8: gmtkn55_PA26:p8
      g_p8p: gmtkn55_PA26:p8p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_PA26:nh3"
  reference_value: 211.9
  setup:
    reaction_formula: "1 g_nh3p -> 1 g_nh3"
    reaction_geometries:
      g_nh3: gmtkn55_PA26:nh3
      g_nh3p: gmtkn55_PA26:nh3p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_PA26:h2o"
  reference_value: 171.4
  setup:
    reaction_formula: "1 g_h2op -> 1 g_h2o"
    reaction_geometries:
      g_h2o: gmtkn55_PA26:h2o
      g_h2op: gmtkn55_PA26:h2op
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_PA26:c2h2"
  reference_value: 157.4
  setup:
    reaction_formula: "1 g_c2h2p -> 1 g_c2h2"
    reaction_geometries:
      g_c2h2: gmtkn55_PA26:c2h2
      g_c2h2p: gmtkn55_PA26:c2h2p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_PA26:sih4"
  reference_value: 156.9
  setup:
    reaction_formula: "1 g_sih4p -> 1 g_sih4"
    reaction_geometries:
      g_sih4: gmtkn55_PA26:sih4
      g_sih4p: gmtkn55_PA26:sih4p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_PA26:ph3"
  reference_value: 192.8
  setup:
    reaction_formula: "1 g_ph3p -> 1 g_ph3"
    reaction_geometries:
      g_ph3: gmtkn55_PA26:ph3
      g_ph3p: gmtkn55_PA26:ph3p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_PA26:h2s"
  reference_value: 174.3
  setup:
    reaction_formula: "1 g_h2sp -> 1 g_h2s"
    reaction_geometries:
      g_h2s: gmtkn55_PA26:h2s
      g_h2sp: gmtkn55_PA26:h2sp
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_PA26:hcl"
  reference_value: 137.8
  setup:
    reaction_formula: "1 g_hclp -> 1 g_hcl"
    reaction_geometries:
      g_hcl: gmtkn55_PA26:hcl
      g_hclp: gmtkn55_PA26:hclp
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_PA26:h2"
  reference_value: 106.2
  setup:
    reaction_formula: "1 g_h2p -> 1 g_h2"
    reaction_geometries:
      g_h2: gmtkn55_PA26:h2
      g_h2p: gmtkn55_PA26:h2p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_PA26:c2f6"
  reference_value: 120.8
  setup:
    reaction_formula: "1 g_c2f6p -> 1 g_c2f6"
    reaction_geometries:
      g_c2f6: gmtkn55_PA26:c2f6
      g_c2f6p: gmtkn55_PA26:c2f6p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_PA26:ethanol"
  reference_value: 191.9
  setup:
    reaction_formula: "1 g_ethanolp -> 1 g_ethanol"
    reaction_geometries:
      g_ethanol: gmtkn55_PA26:ethanol
      g_ethanolp: gmtkn55_PA26:ethanolp
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_PA26:ch3cooh"
  reference_value: 190.9
  setup:
    reaction_formula: "1 g_ch3coohp -> 1 g_ch3cooh"
    reaction_geometries:
      g_ch3cooh: gmtkn55_PA26:ch3cooh
      g_ch3coohp: gmtkn55_PA26:ch3coohp
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_PA26:gly"
  reference_value: 218.2
  setup:
    reaction_formula: "1 g_glyp -> 1 g_gly"
    reaction_geometries:
      g_gly: gmtkn55_PA26:gly
      g_glyp: gmtkn55_PA26:glyp
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_PA26:phenol"
  reference_value: 200.4
  setup:
    reaction_formula: "1 g_phenolp -> 1 g_phenol"
    reaction_geometries:
      g_phenol: gmtkn55_PA26:phenol
      g_phenolp: gmtkn55_PA26:phenolp
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_PA26:ass"
  reference_value: 210.2
  setup:
    reaction_formula: "1 g_assp -> 1 g_ass"
    reaction_geometries:
      g_ass: gmtkn55_PA26:ass
      g_assp: gmtkn55_PA26:assp
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_PA26:ch2s"
  reference_value: 188.3
  setup:
    reaction_formula: "1 g_ch2sp -> 1 g_ch2s"
    reaction_geometries:
      g_ch2s: gmtkn55_PA26:ch2s
      g_ch2sp: gmtkn55_PA26:ch2sp
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_PA26:si2h6"
  reference_value: 181.9
  setup:
    reaction_formula: "1 g_si2h6p -> 1 g_si2h6"
    reaction_geometries:
      g_si2h6: gmtkn55_PA26:si2h6
      g_si2h6p: gmtkn55_PA26:si2h6p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn55_PA26:cys"
  reference_value: 221.3
  setup:
    reaction_formula: "1 g_cysp -> 1 g_cys"
    reaction_geometries:
      g_cys: gmtkn55_PA26:cys
      g_cysp: gmtkn55_PA26:cysp
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn55_PA26:phosphapyrrol"
  reference_value: 219.6
  setup:
    reaction_formula: "1 g_phosphapyrrolp -> 1 g_phosphapyrrol"
    reaction_geometries:
      g_phosphapyrrol: gmtkn55_PA26:phosphapyrrol
      g_phosphapyrrolp: gmtkn55_PA26:phosphapyrrolp
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn55_PA26:A"
  reference_value: 192.9
  setup:
    reaction_formula: "1 g_Ap -> 1 g_A"
    reaction_geometries:
      g_A: gmtkn55_PA26:A
      g_Ap: gmtkn55_PA26:Ap
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn55_PA26:T"
  reference_value: 210.7
  setup:
    reaction_formula: "1 g_Tp -> 1 g_T"
    reaction_geometries:
      g_T: gmtkn55_PA26:T
      g_Tp: gmtkn55_PA26:Tp
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn55_PA26:G"
  reference_value: 236.0
  setup:
    reaction_formula: "1 g_Gp -> 1 g_G"
    reaction_geometries:
      g_G: gmtkn55_PA26:G
      g_Gp: gmtkn55_PA26:Gp
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn55_PA26:C"
  reference_value: 235.1
  setup:
    reaction_formula: "1 g_Cp -> 1 g_C"
    reaction_geometries:
      g_C: gmtkn55_PA26:C
      g_Cp: gmtkn55_PA26:Cp
  tags: ""