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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_PCONF21
  references: 
    "10.1021/ct900489g": "A L. Goerigk, S. Grimme, J. Chem. Theory Comput., 2010, 6, 107-126."
    "10.1002/chem.200500465": "D. Reha; H. Valdes; J. Vondrasek; P. Hobza; A. Abu-Riziq; B. Crews; M. S. de Vries, Chem. Eur. J. 2005, 11, 6803-6817."
    "10.1039/C7CP04913G": "Goerigk, L.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215."

  text: "Relative energies in tri- and tetrapeptide conformers"
  method_geometry: ""
  method_energy: |
    DLPNO-CCSD(T) TightPNO settings CBS(aug-cc-pVTZ/aug-cc-pVQZ)
    estimated uncertainty: +/- 0.1 kcal/mol

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_PCONF21:99"
  reference_value: 0.02
  setup:
    reaction_formula: "1 g_99 -> 1 g_444"
    reaction_geometries:
      g_99: gmtkn55_PCONF21:99
      g_444: gmtkn55_PCONF21:444
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_PCONF21:99"
  reference_value: 1.01
  setup:
    reaction_formula: "1 g_99 -> 1 g_357"
    reaction_geometries:
      g_99: gmtkn55_PCONF21:99
      g_357: gmtkn55_PCONF21:357
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_PCONF21:99"
  reference_value: 0.70
  setup:
    reaction_formula: "1 g_99 -> 1 g_366"
    reaction_geometries:
      g_99: gmtkn55_PCONF21:99
      g_366: gmtkn55_PCONF21:366
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_PCONF21:99"
  reference_value: 0.85
  setup:
    reaction_formula: "1 g_99 -> 1 g_215"
    reaction_geometries:
      g_99: gmtkn55_PCONF21:99
      g_215: gmtkn55_PCONF21:215
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_PCONF21:99"
  reference_value: 0.78
  setup:
    reaction_formula: "1 g_99 -> 1 g_300"
    reaction_geometries:
      g_99: gmtkn55_PCONF21:99
      g_300: gmtkn55_PCONF21:300
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_PCONF21:99"
  reference_value: 1.92
  setup:
    reaction_formula: "1 g_99 -> 1 g_114"
    reaction_geometries:
      g_99: gmtkn55_PCONF21:99
      g_114: gmtkn55_PCONF21:114
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_PCONF21:99"
  reference_value: 2.18
  setup:
    reaction_formula: "1 g_99 -> 1 g_412"
    reaction_geometries:
      g_99: gmtkn55_PCONF21:99
      g_412: gmtkn55_PCONF21:412
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_PCONF21:99"
  reference_value: 1.61
  setup:
    reaction_formula: "1 g_99 -> 1 g_691"
    reaction_geometries:
      g_99: gmtkn55_PCONF21:99
      g_691: gmtkn55_PCONF21:691
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_PCONF21:99"
  reference_value: 1.89
  setup:
    reaction_formula: "1 g_99 -> 1 g_470"
    reaction_geometries:
      g_99: gmtkn55_PCONF21:99
      g_470: gmtkn55_PCONF21:470
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_PCONF21:99"
  reference_value: 2.07
  setup:
    reaction_formula: "1 g_99 -> 1 g_224"
    reaction_geometries:
      g_99: gmtkn55_PCONF21:99
      g_224: gmtkn55_PCONF21:224
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_PCONF21:GLY_ab"
  reference_value: 1.07
  setup:
    reaction_formula: "1 g_GLY_ab -> 1 g_GLY_aR"
    reaction_geometries:
      g_GLY_ab: gmtkn55_PCONF21:GLY_ab
      g_GLY_aR: gmtkn55_PCONF21:GLY_aR
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_PCONF21:GLY_ab"
  reference_value: 1.23
  setup:
    reaction_formula: "1 g_GLY_ab -> 1 g_GLY_pII"
    reaction_geometries:
      g_GLY_ab: gmtkn55_PCONF21:GLY_ab
      g_GLY_pII: gmtkn55_PCONF21:GLY_pII
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_PCONF21:GLY_ab"
  reference_value: 2.44
  setup:
    reaction_formula: "1 g_GLY_ab -> 1 g_GLY_aL"
    reaction_geometries:
      g_GLY_ab: gmtkn55_PCONF21:GLY_ab
      g_GLY_aL: gmtkn55_PCONF21:GLY_aL
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_PCONF21:GLY_ab"
  reference_value: 2.14
  setup:
    reaction_formula: "1 g_GLY_ab -> 1 g_GLY_b"
    reaction_geometries:
      g_GLY_ab: gmtkn55_PCONF21:GLY_ab
      g_GLY_b: gmtkn55_PCONF21:GLY_b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_PCONF21:SER_ab"
  reference_value: 1.47
  setup:
    reaction_formula: "1 g_SER_ab -> 1 g_SER_aR"
    reaction_geometries:
      g_SER_ab: gmtkn55_PCONF21:SER_ab
      g_SER_aR: gmtkn55_PCONF21:SER_aR
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_PCONF21:SER_ab"
  reference_value: 2.80
  setup:
    reaction_formula: "1 g_SER_ab -> 1 g_SER_pII"
    reaction_geometries:
      g_SER_ab: gmtkn55_PCONF21:SER_ab
      g_SER_pII: gmtkn55_PCONF21:SER_pII
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_PCONF21:SER_ab"
  reference_value: 2.27
  setup:
    reaction_formula: "1 g_SER_ab -> 1 g_SER_aL"
    reaction_geometries:
      g_SER_ab: gmtkn55_PCONF21:SER_ab
      g_SER_aL: gmtkn55_PCONF21:SER_aL
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_PCONF21:SER_ab"
  reference_value: 2.74
  setup:
    reaction_formula: "1 g_SER_ab -> 1 g_SER_b"
    reaction_geometries:
      g_SER_ab: gmtkn55_PCONF21:SER_ab
      g_SER_b: gmtkn55_PCONF21:SER_b
  tags: ""