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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_MB16-43
  references: 
    "10.1021/ct800511q": "Korth, M.; Grimme, S. J. Chem. Theory Comput. 2009, 5, 993-1003."

  text: "Decomposition energies of artificial molecules"
  method_geometry: ""
  method_energy: "W1-F12"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_MB16-43:01"
  reference_value: 869.5971
  setup:
    reaction_formula: "2 g_01 + 4 g_H2 -> 4 g_BH3 + 2 g_N2 + 2 g_O2 + 1 g_F2 + 2 g_NaH + 2 g_AlH3 + 1 g_Cl2"
    reaction_geometries:
      g_01: gmtkn55_MB16-43:01
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_N2: gmtkn55_MB16-43:N2
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_NaH: gmtkn55_MB16-43:NaH
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_Cl2: gmtkn55_MB16-43:Cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_MB16-43:02"
  reference_value: 737.7865
  setup:
    reaction_formula: "2 g_02 + 6 g_H2 -> 2 g_LiH + 4 g_BH3 + 1 g_O2 + 1 g_F2 + 2 g_MgH2 + 2 g_SiH4 + 2 g_S2"
    reaction_geometries:
      g_02: gmtkn55_MB16-43:02
      g_H2: gmtkn55_MB16-43:H2
      g_LiH: gmtkn55_MB16-43:LiH
      g_BH3: gmtkn55_MB16-43:BH3
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_MgH2: gmtkn55_MB16-43:MgH2
      g_SiH4: gmtkn55_MB16-43:SiH4
      g_S2: gmtkn55_MB16-43:S2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_MB16-43:03"
  reference_value: 518.6576
  setup:
    reaction_formula: "2 g_03 + 13 g_H2 -> 2 g_LiH + 6 g_CH4 + 1 g_O2 + 1 g_F2 + 2 g_NaH + 2 g_MgH2 + 2 g_AlH3 + 1 g_S2"
    reaction_geometries:
      g_03: gmtkn55_MB16-43:03
      g_H2: gmtkn55_MB16-43:H2
      g_LiH: gmtkn55_MB16-43:LiH
      g_CH4: gmtkn55_MB16-43:CH4
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_NaH: gmtkn55_MB16-43:NaH
      g_MgH2: gmtkn55_MB16-43:MgH2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_S2: gmtkn55_MB16-43:S2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_MB16-43:04"
  reference_value: 356.8481
  setup:
    reaction_formula: "2 g_04 + 17 g_H2 -> 6 g_BH3 + 2 g_CH4 + 1 g_O2 + 1 g_F2 + 2 g_AlH3 + 4 g_SiH4"
    reaction_geometries:
      g_04: gmtkn55_MB16-43:04
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_SiH4: gmtkn55_MB16-43:SiH4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_MB16-43:05"
  reference_value: 147.6828
  setup:
    reaction_formula: "2 g_05 + 4 g_H2 -> 4 g_BH3 + 2 g_N2 + 2 g_SiH4 + 4 g_P2 + 1 g_Cl2"
    reaction_geometries:
      g_05: gmtkn55_MB16-43:05
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_N2: gmtkn55_MB16-43:N2
      g_SiH4: gmtkn55_MB16-43:SiH4
      g_P2: gmtkn55_MB16-43:P2
      g_Cl2: gmtkn55_MB16-43:Cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_MB16-43:06"
  reference_value: 368.4941
  setup:
    reaction_formula: "2 g_06 + 10 g_H2 -> 6 g_BH3 + 2 g_CH4 + 1 g_N2 + 1 g_O2 + 2 g_MgH2 + 2 g_AlH3"
    reaction_geometries:
      g_06: gmtkn55_MB16-43:06
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_N2: gmtkn55_MB16-43:N2
      g_O2: gmtkn55_MB16-43:O2
      g_MgH2: gmtkn55_MB16-43:MgH2
      g_AlH3: gmtkn55_MB16-43:AlH3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_MB16-43:07"
  reference_value: 557.9836
  setup:
    reaction_formula: "2 g_07 + 7 g_H2 -> 2 g_BH3 + 4 g_CH4 + 1 g_N2 + 1 g_O2 + 2 g_F2 + 2 g_MgH2 + 1 g_S2 + 1 g_Cl2"
    reaction_geometries:
      g_07: gmtkn55_MB16-43:07
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_N2: gmtkn55_MB16-43:N2
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_MgH2: gmtkn55_MB16-43:MgH2
      g_S2: gmtkn55_MB16-43:S2
      g_Cl2: gmtkn55_MB16-43:Cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_MB16-43:08"
  reference_value: 681.9598
  setup:
    reaction_formula: "2 g_08 + 17 g_H2 -> 2 g_BeH2 + 6 g_BH3 + 4 g_CH4 + 2 g_O2 + 2 g_F2 + 2 g_AlH3"
    reaction_geometries:
      g_08: gmtkn55_MB16-43:08
      g_H2: gmtkn55_MB16-43:H2
      g_BeH2: gmtkn55_MB16-43:BeH2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_AlH3: gmtkn55_MB16-43:AlH3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_MB16-43:09"
  reference_value: 381.4301
  setup:
    reaction_formula: "2 g_09 + 6 g_H2 -> 2 g_LiH + 4 g_BH3 + 2 g_CH4 + 1 g_F2 + 2 g_SiH4 + 1 g_Cl2"
    reaction_geometries:
      g_09: gmtkn55_MB16-43:09
      g_H2: gmtkn55_MB16-43:H2
      g_LiH: gmtkn55_MB16-43:LiH
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_F2: gmtkn55_MB16-43:F2
      g_SiH4: gmtkn55_MB16-43:SiH4
      g_Cl2: gmtkn55_MB16-43:Cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_MB16-43:10"
  reference_value: 46.3073
  setup:
    reaction_formula: "2 g_10 + 14 g_H2 -> 2 g_BH3 + 6 g_CH4 + 1 g_N2 + 1 g_F2 + 2 g_MgH2 + 2 g_SiH4 + 1 g_Cl2"
    reaction_geometries:
      g_10: gmtkn55_MB16-43:10
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_N2: gmtkn55_MB16-43:N2
      g_F2: gmtkn55_MB16-43:F2
      g_MgH2: gmtkn55_MB16-43:MgH2
      g_SiH4: gmtkn55_MB16-43:SiH4
      g_Cl2: gmtkn55_MB16-43:Cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_MB16-43:11"
  reference_value: 294.4058
  setup:
    reaction_formula: "2 g_11 + 12 g_H2 -> 4 g_BH3 + 4 g_CH4 + 1 g_N2 + 1 g_O2 + 1 g_F2 + 2 g_MgH2 + 2 g_AlH3"
    reaction_geometries:
      g_11: gmtkn55_MB16-43:11
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_N2: gmtkn55_MB16-43:N2
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_MgH2: gmtkn55_MB16-43:MgH2
      g_AlH3: gmtkn55_MB16-43:AlH3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_MB16-43:12"
  reference_value: 453.0647
  setup:
    reaction_formula: "2 g_12 + 11 g_H2 -> 4 g_BH3 + 2 g_CH4 + 2 g_N2 + 1 g_O2 + 1 g_F2 + 4 g_AlH3 + 1 g_P2 + 1 g_Cl2"
    reaction_geometries:
      g_12: gmtkn55_MB16-43:12
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_N2: gmtkn55_MB16-43:N2
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_P2: gmtkn55_MB16-43:P2
      g_Cl2: gmtkn55_MB16-43:Cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_MB16-43:13"
  reference_value: 19.8751
  setup:
    reaction_formula: "2 g_13 + 5 g_H2 -> 4 g_CH4 + 4 g_N2 + 2 g_O2 + 2 g_MgH2 + 2 g_S2"
    reaction_geometries:
      g_13: gmtkn55_MB16-43:13
      g_H2: gmtkn55_MB16-43:H2
      g_CH4: gmtkn55_MB16-43:CH4
      g_N2: gmtkn55_MB16-43:N2
      g_O2: gmtkn55_MB16-43:O2
      g_MgH2: gmtkn55_MB16-43:MgH2
      g_S2: gmtkn55_MB16-43:S2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_MB16-43:14"
  reference_value: 384.8895
  setup:
    reaction_formula: "2 g_14 + 9 g_H2 -> 2 g_LiH + 4 g_BH3 + 1 g_O2 + 4 g_AlH3 + 2 g_SiH4 + 1 g_Cl2"
    reaction_geometries:
      g_14: gmtkn55_MB16-43:14
      g_H2: gmtkn55_MB16-43:H2
      g_LiH: gmtkn55_MB16-43:LiH
      g_BH3: gmtkn55_MB16-43:BH3
      g_O2: gmtkn55_MB16-43:O2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_SiH4: gmtkn55_MB16-43:SiH4
      g_Cl2: gmtkn55_MB16-43:Cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_MB16-43:15"
  reference_value: 216.0961
  setup:
    reaction_formula: "2 g_15 + 15 g_H2 -> 4 g_BH3 + 2 g_CH4 + 2 g_NaH + 2 g_AlH3 + 4 g_SiH4 + 1 g_S2 + 1 g_Cl2"
    reaction_geometries:
      g_15: gmtkn55_MB16-43:15
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_NaH: gmtkn55_MB16-43:NaH
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_SiH4: gmtkn55_MB16-43:SiH4
      g_S2: gmtkn55_MB16-43:S2
      g_Cl2: gmtkn55_MB16-43:Cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_MB16-43:16"
  reference_value: 326.7567
  setup:
    reaction_formula: "2 g_16 + 19 g_H2 -> 2 g_LiH + 6 g_BH3 + 1 g_O2 + 4 g_MgH2 + 2 g_AlH3 + 4 g_SiH4"
    reaction_geometries:
      g_16: gmtkn55_MB16-43:16
      g_H2: gmtkn55_MB16-43:H2
      g_LiH: gmtkn55_MB16-43:LiH
      g_BH3: gmtkn55_MB16-43:BH3
      g_O2: gmtkn55_MB16-43:O2
      g_MgH2: gmtkn55_MB16-43:MgH2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_SiH4: gmtkn55_MB16-43:SiH4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_MB16-43:17"
  reference_value: 653.5931
  setup:
    reaction_formula: "2 g_17 + 9 g_H2 -> 4 g_BH3 + 2 g_CH4 + 1 g_O2 + 3 g_F2 + 2 g_MgH2 + 2 g_SiH4"
    reaction_geometries:
      g_17: gmtkn55_MB16-43:17
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_MgH2: gmtkn55_MB16-43:MgH2
      g_SiH4: gmtkn55_MB16-43:SiH4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_MB16-43:18"
  reference_value: 580.8610
  setup:
    reaction_formula: "2 g_18 + 4 g_H2 -> 6 g_BH3 + 1 g_N2 + 1 g_O2 + 1 g_F2 + 2 g_AlH3 + 1 g_Cl2"
    reaction_geometries:
      g_18: gmtkn55_MB16-43:18
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_N2: gmtkn55_MB16-43:N2
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_Cl2: gmtkn55_MB16-43:Cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_MB16-43:19"
  reference_value: 664.5600
  setup:
    reaction_formula: "2 g_19 + 7 g_H2 -> 2 g_LiH + 4 g_BH3 + 1 g_O2 + 1 g_F2 + 4 g_AlH3 + 2 g_P2 + 1 g_S2"
    reaction_geometries:
      g_19: gmtkn55_MB16-43:19
      g_H2: gmtkn55_MB16-43:H2
      g_LiH: gmtkn55_MB16-43:LiH
      g_BH3: gmtkn55_MB16-43:BH3
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_P2: gmtkn55_MB16-43:P2
      g_S2: gmtkn55_MB16-43:S2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_MB16-43:20"
  reference_value: 242.8055
  setup:
    reaction_formula: "2 g_20 + 11 g_H2 -> 6 g_BH3 + 4 g_CH4 + 2 g_N2 + 2 g_F2 + 1 g_P2"
    reaction_geometries:
      g_20: gmtkn55_MB16-43:20
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_N2: gmtkn55_MB16-43:N2
      g_F2: gmtkn55_MB16-43:F2
      g_P2: gmtkn55_MB16-43:P2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn55_MB16-43:21"
  reference_value: 806.2253
  setup:
    reaction_formula: "2 g_21 + 7 g_H2 -> 2 g_BH3 + 2 g_O2 + 2 g_NaH + 4 g_MgH2 + 4 g_AlH3 + 1 g_Cl2"
    reaction_geometries:
      g_21: gmtkn55_MB16-43:21
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_O2: gmtkn55_MB16-43:O2
      g_NaH: gmtkn55_MB16-43:NaH
      g_MgH2: gmtkn55_MB16-43:MgH2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_Cl2: gmtkn55_MB16-43:Cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn55_MB16-43:22"
  reference_value: 706.2037
  setup:
    reaction_formula: "2 g_22 + 3 g_H2 -> 6 g_BH3 + 2 g_O2 + 1 g_F2 + 2 g_MgH2 + 1 g_P2"
    reaction_geometries:
      g_22: gmtkn55_MB16-43:22
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_MgH2: gmtkn55_MB16-43:MgH2
      g_P2: gmtkn55_MB16-43:P2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn55_MB16-43:23"
  reference_value: 215.3928
  setup:
    reaction_formula: "2 g_23 + 20 g_H2 -> 8 g_BH3 + 2 g_CH4 + 1 g_F2 + 2 g_MgH2 + 4 g_SiH4 + 1 g_Cl2"
    reaction_geometries:
      g_23: gmtkn55_MB16-43:23
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_F2: gmtkn55_MB16-43:F2
      g_MgH2: gmtkn55_MB16-43:MgH2
      g_SiH4: gmtkn55_MB16-43:SiH4
      g_Cl2: gmtkn55_MB16-43:Cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn55_MB16-43:24"
  reference_value: 1070.6395
  setup:
    reaction_formula: "2 g_24 + 8 g_H2 -> 2 g_BH3 + 1 g_O2 + 4 g_F2 + 2 g_AlH3 + 4 g_SiH4 + 1 g_S2"
    reaction_geometries:
      g_24: gmtkn55_MB16-43:24
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_SiH4: gmtkn55_MB16-43:SiH4
      g_S2: gmtkn55_MB16-43:S2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn55_MB16-43:25"
  reference_value: 322.4904
  setup:
    reaction_formula: "1 g_25 + 5 g_H2 -> 2 g_BH3 + 1 g_O2 + 1 g_F2 + 1 g_AlH3 + 2 g_SiH4"
    reaction_geometries:
      g_25: gmtkn55_MB16-43:25
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_SiH4: gmtkn55_MB16-43:SiH4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn55_MB16-43:26"
  reference_value: 373.6680
  setup:
    reaction_formula: "2 g_26 + 8 g_H2 -> 2 g_BH3 + 2 g_CH4 + 2 g_O2 + 2 g_MgH2 + 2 g_AlH3 + 2 g_SiH4 + 1 g_P2"
    reaction_geometries:
      g_26: gmtkn55_MB16-43:26
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_O2: gmtkn55_MB16-43:O2
      g_MgH2: gmtkn55_MB16-43:MgH2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_SiH4: gmtkn55_MB16-43:SiH4
      g_P2: gmtkn55_MB16-43:P2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "27"
  shortname: "27"
  geometry: "gmtkn55_MB16-43:27"
  reference_value: 114.9666
  setup:
    reaction_formula: "2 g_27 + 12 g_H2 -> 2 g_BH3 + 6 g_CH4 + 2 g_N2 + 1 g_O2 + 2 g_AlH3 + 1 g_S2 + 1 g_Cl2"
    reaction_geometries:
      g_27: gmtkn55_MB16-43:27
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_N2: gmtkn55_MB16-43:N2
      g_O2: gmtkn55_MB16-43:O2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_S2: gmtkn55_MB16-43:S2
      g_Cl2: gmtkn55_MB16-43:Cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "28"
  shortname: "28"
  geometry: "gmtkn55_MB16-43:28"
  reference_value: 325.1213
  setup:
    reaction_formula: "2 g_28 -> 4 g_BH3 + 2 g_N2 + 1 g_O2 + 1 g_F2 + 2 g_AlH3"
    reaction_geometries:
      g_28: gmtkn55_MB16-43:28
      g_BH3: gmtkn55_MB16-43:BH3
      g_N2: gmtkn55_MB16-43:N2
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_AlH3: gmtkn55_MB16-43:AlH3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "29"
  shortname: "29"
  geometry: "gmtkn55_MB16-43:29"
  reference_value: 695.1032
  setup:
    reaction_formula: "2 g_29 + 9 g_H2 -> 2 g_LiH + 4 g_BH3 + 2 g_CH4 + 1 g_N2 + 3 g_F2 + 2 g_SiH4 + 1 g_S2"
    reaction_geometries:
      g_29: gmtkn55_MB16-43:29
      g_H2: gmtkn55_MB16-43:H2
      g_LiH: gmtkn55_MB16-43:LiH
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_N2: gmtkn55_MB16-43:N2
      g_F2: gmtkn55_MB16-43:F2
      g_SiH4: gmtkn55_MB16-43:SiH4
      g_S2: gmtkn55_MB16-43:S2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "30"
  shortname: "30"
  geometry: "gmtkn55_MB16-43:30"
  reference_value: 1290.7358
  setup:
    reaction_formula: "2 g_30 + 12 g_H2 -> 4 g_LiH + 2 g_BH3 + 2 g_CH4 + 5 g_F2 + 2 g_AlH3 + 2 g_SiH4 + 1 g_S2"
    reaction_geometries:
      g_30: gmtkn55_MB16-43:30
      g_H2: gmtkn55_MB16-43:H2
      g_LiH: gmtkn55_MB16-43:LiH
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_F2: gmtkn55_MB16-43:F2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_SiH4: gmtkn55_MB16-43:SiH4
      g_S2: gmtkn55_MB16-43:S2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "31"
  shortname: "31"
  geometry: "gmtkn55_MB16-43:31"
  reference_value: 534.9003
  setup:
    reaction_formula: "2 g_31 + 8 g_H2 -> 4 g_BH3 + 2 g_CH4 + 1 g_O2 + 1 g_F2 + 2 g_AlH3 + 4 g_P2 + 1 g_Cl2"
    reaction_geometries:
      g_31: gmtkn55_MB16-43:31
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_P2: gmtkn55_MB16-43:P2
      g_Cl2: gmtkn55_MB16-43:Cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "32"
  shortname: "32"
  geometry: "gmtkn55_MB16-43:32"
  reference_value: 685.5818
  setup:
    reaction_formula: "2 g_32 + 11 g_H2 -> 2 g_LiH + 6 g_BH3 + 1 g_N2 + 2 g_F2 + 2 g_AlH3 + 2 g_SiH4 + 1 g_S2"
    reaction_geometries:
      g_32: gmtkn55_MB16-43:32
      g_H2: gmtkn55_MB16-43:H2
      g_LiH: gmtkn55_MB16-43:LiH
      g_BH3: gmtkn55_MB16-43:BH3
      g_N2: gmtkn55_MB16-43:N2
      g_F2: gmtkn55_MB16-43:F2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_SiH4: gmtkn55_MB16-43:SiH4
      g_S2: gmtkn55_MB16-43:S2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "33"
  shortname: "33"
  geometry: "gmtkn55_MB16-43:33"
  reference_value: 312.6925
  setup:
    reaction_formula: "2 g_33 + 6 g_H2 -> 4 g_BH3 + 2 g_CH4 + 2 g_N2 + 1 g_F2 + 2 g_AlH3 + 2 g_S2"
    reaction_geometries:
      g_33: gmtkn55_MB16-43:33
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_N2: gmtkn55_MB16-43:N2
      g_F2: gmtkn55_MB16-43:F2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_S2: gmtkn55_MB16-43:S2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "34"
  shortname: "34"
  geometry: "gmtkn55_MB16-43:34"
  reference_value: 538.2642
  setup:
    reaction_formula: "2 g_34 + 10 g_H2 -> 2 g_BH3 + 2 g_CH4 + 1 g_N2 + 2 g_O2 + 1 g_F2 + 2 g_MgH2 + 2 g_AlH3 + 2 g_SiH4 + 1 g_P2"
    reaction_geometries:
      g_34: gmtkn55_MB16-43:34
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_N2: gmtkn55_MB16-43:N2
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_MgH2: gmtkn55_MB16-43:MgH2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_SiH4: gmtkn55_MB16-43:SiH4
      g_P2: gmtkn55_MB16-43:P2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "35"
  shortname: "35"
  geometry: "gmtkn55_MB16-43:35"
  reference_value: 228.1748
  setup:
    reaction_formula: "2 g_35 + 20 g_H2 -> 2 g_LiH + 4 g_BH3 + 4 g_CH4 + 1 g_O2 + 4 g_AlH3 + 2 g_SiH4 + 1 g_P2 + 1 g_Cl2"
    reaction_geometries:
      g_35: gmtkn55_MB16-43:35
      g_H2: gmtkn55_MB16-43:H2
      g_LiH: gmtkn55_MB16-43:LiH
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_O2: gmtkn55_MB16-43:O2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_SiH4: gmtkn55_MB16-43:SiH4
      g_P2: gmtkn55_MB16-43:P2
      g_Cl2: gmtkn55_MB16-43:Cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "36"
  shortname: "36"
  geometry: "gmtkn55_MB16-43:36"
  reference_value: 552.8500
  setup:
    reaction_formula: "2 g_36 -> 3 g_H2 + 2 g_LiH + 2 g_CH4 + 1 g_N2 + 2 g_O2 + 1 g_F2 + 1 g_P2 + 1 g_Cl2"
    reaction_geometries:
      g_36: gmtkn55_MB16-43:36
      g_H2: gmtkn55_MB16-43:H2
      g_LiH: gmtkn55_MB16-43:LiH
      g_CH4: gmtkn55_MB16-43:CH4
      g_N2: gmtkn55_MB16-43:N2
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_P2: gmtkn55_MB16-43:P2
      g_Cl2: gmtkn55_MB16-43:Cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "37"
  shortname: "37"
  geometry: "gmtkn55_MB16-43:37"
  reference_value: 629.7842
  setup:
    reaction_formula: "2 g_37 + 19 g_H2 -> 8 g_BH3 + 2 g_CH4 + 2 g_O2 + 1 g_F2 + 2 g_AlH3 + 2 g_SiH4 + 2 g_S2"
    reaction_geometries:
      g_37: gmtkn55_MB16-43:37
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_SiH4: gmtkn55_MB16-43:SiH4
      g_S2: gmtkn55_MB16-43:S2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "38"
  shortname: "38"
  geometry: "gmtkn55_MB16-43:38"
  reference_value: 98.1943
  setup:
    reaction_formula: "2 g_38 + 12 g_H2 -> 2 g_BH3 + 2 g_CH4 + 2 g_N2 + 1 g_F2 + 2 g_AlH3 + 4 g_SiH4 + 1 g_P2 + 1 g_S2"
    reaction_geometries:
      g_38: gmtkn55_MB16-43:38
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_N2: gmtkn55_MB16-43:N2
      g_F2: gmtkn55_MB16-43:F2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_SiH4: gmtkn55_MB16-43:SiH4
      g_P2: gmtkn55_MB16-43:P2
      g_S2: gmtkn55_MB16-43:S2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "39"
  shortname: "39"
  geometry: "gmtkn55_MB16-43:39"
  reference_value: 436.4044
  setup:
    reaction_formula: "2 g_39 + 5 g_H2 -> 2 g_LiH + 2 g_BH3 + 4 g_CH4 + 2 g_F2 + 2 g_NaH + 1 g_Cl2"
    reaction_geometries:
      g_39: gmtkn55_MB16-43:39
      g_H2: gmtkn55_MB16-43:H2
      g_LiH: gmtkn55_MB16-43:LiH
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_F2: gmtkn55_MB16-43:F2
      g_NaH: gmtkn55_MB16-43:NaH
      g_Cl2: gmtkn55_MB16-43:Cl2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "40"
  shortname: "40"
  geometry: "gmtkn55_MB16-43:40"
  reference_value: -362.9806
  setup:
    reaction_formula: "2 g_40 + 26 g_H2 -> 6 g_BH3 + 6 g_CH4 + 1 g_N2 + 2 g_AlH3 + 4 g_SiH4"
    reaction_geometries:
      g_40: gmtkn55_MB16-43:40
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_N2: gmtkn55_MB16-43:N2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_SiH4: gmtkn55_MB16-43:SiH4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "41"
  shortname: "41"
  geometry: "gmtkn55_MB16-43:41"
  reference_value: 160.2909
  setup:
    reaction_formula: "2 g_41 + 16 g_H2 -> 4 g_BH3 + 6 g_CH4 + 1 g_F2 + 2 g_NaH + 2 g_AlH3 + 2 g_S2"
    reaction_geometries:
      g_41: gmtkn55_MB16-43:41
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_F2: gmtkn55_MB16-43:F2
      g_NaH: gmtkn55_MB16-43:NaH
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_S2: gmtkn55_MB16-43:S2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "42"
  shortname: "42"
  geometry: "gmtkn55_MB16-43:42"
  reference_value: 754.6458
  setup:
    reaction_formula: "2 g_42 + 11 g_H2 -> 4 g_BH3 + 2 g_CH4 + 1 g_N2 + 2 g_O2 + 2 g_F2 + 4 g_AlH3 + 1 g_P2"
    reaction_geometries:
      g_42: gmtkn55_MB16-43:42
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_CH4: gmtkn55_MB16-43:CH4
      g_N2: gmtkn55_MB16-43:N2
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_P2: gmtkn55_MB16-43:P2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "43"
  shortname: "43"
  geometry: "gmtkn55_MB16-43:43"
  reference_value: 421.9683
  setup:
    reaction_formula: "2 g_43 + 7 g_H2 -> 2 g_BH3 + 3 g_N2 + 1 g_O2 + 1 g_F2 + 2 g_AlH3 + 4 g_SiH4"
    reaction_geometries:
      g_43: gmtkn55_MB16-43:43
      g_H2: gmtkn55_MB16-43:H2
      g_BH3: gmtkn55_MB16-43:BH3
      g_N2: gmtkn55_MB16-43:N2
      g_O2: gmtkn55_MB16-43:O2
      g_F2: gmtkn55_MB16-43:F2
      g_AlH3: gmtkn55_MB16-43:AlH3
      g_SiH4: gmtkn55_MB16-43:SiH4
  tags: ""