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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_UPU23
  references: 
    "10.1021/acs.jctc.5b00515": "H. Kruse, A. Mladek, K. Gkionis, A. Hansen, S. Grimme and J. Sponer, J. Chem. Theory Comput., 2015, 11, 4972-4991."
    "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 between RNA-backbone conformers"
  method_geometry: ""
  method_energy: "DLPNO-CCSD(T)/CBS*//TPSS-D3(BJ)/def2-TZVP(COSMO)"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 4.87
  setup:
    reaction_formula: "1 g_2p -> 1 g_1a"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_1a: gmtkn55_UPU23:1a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 2.97
  setup:
    reaction_formula: "1 g_2p -> 1 g_1b"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_1b: gmtkn55_UPU23:1b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 8.90
  setup:
    reaction_formula: "1 g_2p -> 1 g_1c"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_1c: gmtkn55_UPU23:1c
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 2.22
  setup:
    reaction_formula: "1 g_2p -> 1 g_1g"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_1g: gmtkn55_UPU23:1g
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 2.02
  setup:
    reaction_formula: "1 g_2p -> 1 g_1p"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_1p: gmtkn55_UPU23:1p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 3.14
  setup:
    reaction_formula: "1 g_2p -> 1 g_2a"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_2a: gmtkn55_UPU23:2a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 0.57
  setup:
    reaction_formula: "1 g_2p -> 1 g_5z"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_5z: gmtkn55_UPU23:5z
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 3.32
  setup:
    reaction_formula: "1 g_2p -> 1 g_6p"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_6p: gmtkn55_UPU23:6p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 7.26
  setup:
    reaction_formula: "1 g_2p -> 1 g_7a"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_7a: gmtkn55_UPU23:7a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 3.96
  setup:
    reaction_formula: "1 g_2p -> 1 g_aa"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_aa: gmtkn55_UPU23:aa
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 11.13
  setup:
    reaction_formula: "1 g_2p -> 1 g_1e"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_1e: gmtkn55_UPU23:1e
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 4.82
  setup:
    reaction_formula: "1 g_2p -> 1 g_0a"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_0a: gmtkn55_UPU23:0a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 14.41
  setup:
    reaction_formula: "1 g_2p -> 1 g_1f"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_1f: gmtkn55_UPU23:1f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 5.15
  setup:
    reaction_formula: "1 g_2p -> 1 g_9a"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_9a: gmtkn55_UPU23:9a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 5.48
  setup:
    reaction_formula: "1 g_2p -> 1 g_4b"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_4b: gmtkn55_UPU23:4b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 6.84
  setup:
    reaction_formula: "1 g_2p -> 1 g_3a"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_3a: gmtkn55_UPU23:3a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 3.90
  setup:
    reaction_formula: "1 g_2p -> 1 g_7p"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_7p: gmtkn55_UPU23:7p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 6.43
  setup:
    reaction_formula: "1 g_2p -> 1 g_8d"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_8d: gmtkn55_UPU23:8d
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 5.42
  setup:
    reaction_formula: "1 g_2p -> 1 g_3d"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_3d: gmtkn55_UPU23:3d
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 6.70
  setup:
    reaction_formula: "1 g_2p -> 1 g_0b"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_0b: gmtkn55_UPU23:0b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 5.60
  setup:
    reaction_formula: "1 g_2p -> 1 g_1m"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_1m: gmtkn55_UPU23:1m
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 10.42
  setup:
    reaction_formula: "1 g_2p -> 1 g_2h"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_2h: gmtkn55_UPU23:2h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn55_UPU23:2p"
  reference_value: 6.09
  setup:
    reaction_formula: "1 g_2p -> 1 g_3b"
    reaction_geometries:
      g_2p: gmtkn55_UPU23:2p
      g_3b: gmtkn55_UPU23:3b
  tags: ""