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

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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_NBPRC
  references: 
    "10.1021/ct900489g": "Goerigk, L.; Grimme S. J. Chem. Theory Comput. 2010, 6, 107-126."
    "10.1002/anie.200905484": "Grimme, S.; Kruse, H.; Goerigk, L.; Erker, G. Angew. Chem. Int. Ed. 2010, 49, 1402-1405."
  text: "oligomerizations and H2 fragmentations of NH3-BH3 systems; H2 activation reactions with PH3-BH3 systems"
  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_NBPRC:nh3"
  reference_value: -31.84
  setup:
    reaction_formula: "1 g_nh3 + 1 g_bh3 -> 1 g_nh3-bh3"
    reaction_geometries:
      g_nh3: gmtkn_NBPRC:nh3
      g_bh3: gmtkn_NBPRC:bh3
      g_nh3-bh3: gmtkn_NBPRC:nh3-bh3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_NBPRC:nh3-bh3"
  reference_value: -0.06
  setup:
    reaction_formula: "1 g_nh3-bh3 -> 1 g_nh2-bh2 + 1 g_h2"
    reaction_geometries:
      g_nh3-bh3: gmtkn_NBPRC:nh3-bh3
      g_nh2-bh2: gmtkn_NBPRC:nh2-bh2
      g_h2: gmtkn_NBPRC:h2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_NBPRC:nh2-bh2"
  reference_value: 37.27
  setup:
    reaction_formula: "1 g_nh2-bh2 -> 1 g_nh-bh + 1 g_h2"
    reaction_geometries:
      g_nh2-bh2: gmtkn_NBPRC:nh2-bh2
      g_nh-bh: gmtkn_NBPRC:nh-bh
      g_h2: gmtkn_NBPRC:h2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_NBPRC:nh2-bh2"
  reference_value: -18.94
  setup:
    reaction_formula: "2 g_nh2-bh2 -> 1 g_cbut"
    reaction_geometries:
      g_nh2-bh2: gmtkn_NBPRC:nh2-bh2
      g_cbut: gmtkn_NBPRC:cbut
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_NBPRC:nh2-bh2"
  reference_value: -48.27
  setup:
    reaction_formula: "3 g_nh2-bh2 -> 1 g_bz + 3 g_h2"
    reaction_geometries:
      g_nh2-bh2: gmtkn_NBPRC:nh2-bh2
      g_bz: gmtkn_NBPRC:bz
      g_h2: gmtkn_NBPRC:h2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_NBPRC:nh2-bh2"
  reference_value: -45.06
  setup:
    reaction_formula: "3 g_nh2-bh2 -> 1 g_ch"
    reaction_geometries:
      g_nh2-bh2: gmtkn_NBPRC:nh2-bh2
      g_ch: gmtkn_NBPRC:ch
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn_NBPRC:BH3PH3"
  reference_value: -24.4
  setup:
    reaction_formula: "1 g_BH3 + 1 g_PH3 -> 1 g_BH3PH3"
    reaction_geometries:
      g_BH3PH3: gmtkn_NBPRC:BH3PH3
      g_BH3: gmtkn_NBPRC:BH3
      g_PH3: gmtkn_NBPRC:PH3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn_NBPRC:K_H"
  reference_value: 40.4
  setup:
    reaction_formula: "1 g_BH3PH3 + 1 g_H2 -> 1 g_K_H"
    reaction_geometries:
      g_K_H: gmtkn_NBPRC:K_H
      g_BH3PH3: gmtkn_NBPRC:BH3PH3
      g_H2: gmtkn_NBPRC:H2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn_NBPRC:BF3PMe3"
  reference_value: -14.6
  setup:
    reaction_formula: "1 g_BF3 + 1 g_PMe3 -> 1 g_BF3PMe3"
    reaction_geometries:
      g_BF3PMe3: gmtkn_NBPRC:BF3PMe3
      g_BF3: gmtkn_NBPRC:BF3
      g_PMe3: gmtkn_NBPRC:PMe3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn_NBPRC:K_F"
  reference_value: 18.8
  setup:
    reaction_formula: "1 g_BF3PMe3 + 1 g_H2 -> 1 g_K_F"
    reaction_geometries:
      g_K_F: gmtkn_NBPRC:K_F
      g_BF3PMe3: gmtkn_NBPRC:BF3PMe3
      g_H2: gmtkn_NBPRC:H2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn_NBPRC:BCl3PMe3"
  reference_value: -30.8
  setup:
    reaction_formula: "1 g_BCl3 + 1 g_PMe3 -> 1 g_BCl3PMe3"
    reaction_geometries:
      g_BCl3PMe3: gmtkn_NBPRC:BCl3PMe3
      g_BCl3: gmtkn_NBPRC:BCl3
      g_PMe3: gmtkn_NBPRC:PMe3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn_NBPRC:K_Cl"
  reference_value: 17.6
  setup:
    reaction_formula: "1 g_BCl3PMe3 + 1 g_H2 -> 1 g_K_Cl"
    reaction_geometries:
      g_K_Cl: gmtkn_NBPRC:K_Cl
      g_BCl3PMe3: gmtkn_NBPRC:BCl3PMe3
      g_H2: gmtkn_NBPRC:H2
  tags: ""