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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_DARC
  references: 
    "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: "Reaction energies of Diels-Alder reactions"
  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_DARC:ethene"
  reference_value: -45.4
  setup:
    reaction_formula: "1 g_ethene + 1 g_butadiene -> 1 g_P1"
    reaction_geometries:
      g_ethene: gmtkn55_DARC:ethene
      g_butadiene: gmtkn55_DARC:butadiene
      g_P1: gmtkn55_DARC:P1
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_DARC:ethine"
  reference_value: -60.8
  setup:
    reaction_formula: "1 g_ethine + 1 g_butadiene -> 1 g_P2"
    reaction_geometries:
      g_ethine: gmtkn55_DARC:ethine
      g_butadiene: gmtkn55_DARC:butadiene
      g_P2: gmtkn55_DARC:P2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_DARC:ethene"
  reference_value: -29.9
  setup:
    reaction_formula: "1 g_ethene + 1 g_cpdiene -> 1 g_P3"
    reaction_geometries:
      g_ethene: gmtkn55_DARC:ethene
      g_cpdiene: gmtkn55_DARC:cpdiene
      g_P3: gmtkn55_DARC:P3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_DARC:ethine"
  reference_value: -33.6
  setup:
    reaction_formula: "1 g_ethine + 1 g_cpdiene -> 1 g_P4"
    reaction_geometries:
      g_ethine: gmtkn55_DARC:ethine
      g_cpdiene: gmtkn55_DARC:cpdiene
      g_P4: gmtkn55_DARC:P4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_DARC:ethene"
  reference_value: -37.6
  setup:
    reaction_formula: "1 g_ethene + 1 g_chdiene -> 1 g_P5"
    reaction_geometries:
      g_ethene: gmtkn55_DARC:ethene
      g_chdiene: gmtkn55_DARC:chdiene
      g_P5: gmtkn55_DARC:P5
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_DARC:ethine"
  reference_value: -49.0
  setup:
    reaction_formula: "1 g_ethine + 1 g_chdiene -> 1 g_P6"
    reaction_geometries:
      g_ethine: gmtkn55_DARC:ethine
      g_chdiene: gmtkn55_DARC:chdiene
      g_P6: gmtkn55_DARC:P6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_DARC:furane"
  reference_value: -14.0
  setup:
    reaction_formula: "1 g_furane + 1 g_malein -> 1 g_P7"
    reaction_geometries:
      g_furane: gmtkn55_DARC:furane
      g_malein: gmtkn55_DARC:malein
      g_P7: gmtkn55_DARC:P7
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_DARC:furane"
  reference_value: -15.9
  setup:
    reaction_formula: "1 g_furane + 1 g_malein -> 1 g_P7X"
    reaction_geometries:
      g_furane: gmtkn55_DARC:furane
      g_malein: gmtkn55_DARC:malein
      g_P7X: gmtkn55_DARC:P7X
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_DARC:furane"
  reference_value: -16.8
  setup:
    reaction_formula: "1 g_furane + 1 g_maleinNH -> 1 g_P8"
    reaction_geometries:
      g_furane: gmtkn55_DARC:furane
      g_maleinNH: gmtkn55_DARC:maleinNH
      g_P8: gmtkn55_DARC:P8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_DARC:furane"
  reference_value: -18.9
  setup:
    reaction_formula: "1 g_furane + 1 g_maleinNH -> 1 g_P8X"
    reaction_geometries:
      g_furane: gmtkn55_DARC:furane
      g_maleinNH: gmtkn55_DARC:maleinNH
      g_P8X: gmtkn55_DARC:P8X
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_DARC:cpdiene"
  reference_value: -31.7
  setup:
    reaction_formula: "1 g_cpdiene + 1 g_malein -> 1 g_P9"
    reaction_geometries:
      g_cpdiene: gmtkn55_DARC:cpdiene
      g_malein: gmtkn55_DARC:malein
      g_P9: gmtkn55_DARC:P9
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_DARC:cpdiene"
  reference_value: -32.2
  setup:
    reaction_formula: "1 g_cpdiene + 1 g_malein -> 1 g_P9X"
    reaction_geometries:
      g_cpdiene: gmtkn55_DARC:cpdiene
      g_malein: gmtkn55_DARC:malein
      g_P9X: gmtkn55_DARC:P9X
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_DARC:cpdiene"
  reference_value: -34.2
  setup:
    reaction_formula: "1 g_cpdiene + 1 g_maleinNH -> 1 g_P10"
    reaction_geometries:
      g_cpdiene: gmtkn55_DARC:cpdiene
      g_maleinNH: gmtkn55_DARC:maleinNH
      g_P10: gmtkn55_DARC:P10
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_DARC:cpdiene"
  reference_value: -34.6
  setup:
    reaction_formula: "1 g_cpdiene + 1 g_maleinNH -> 1 g_P10X"
    reaction_geometries:
      g_cpdiene: gmtkn55_DARC:cpdiene
      g_maleinNH: gmtkn55_DARC:maleinNH
      g_P10X: gmtkn55_DARC:P10X
  tags: ""

#===============================================================================
# Alternative data
#===============================================================================
alternative_reference:
  # Data from GMTKN55 database: extrapolation from def2-TZVPP and def2-QZVP basis sets
  "HF/CBS(Grimme)": [ -34.48, -53.08, -16.06, -19.71, -22.54, -34.14, -1.04, -4.07, -3.97, -7.03, -15.64, -16.27, -18.07, -18.66 ]
  "MP2corr/CBS(Grimme)": [ -15.39, -9.24, -18.68, -16.68, -20.66, -18.99, -14.73, -13.23, -14.79, -13.45, -21.29, -20.88, -21.57, -21.02 ]
  "MP2corr_ss/CBS(Grimme)": [ -8.940, -6.575, -9.549, -8.557, -10.895, -10.521, -6.711, -6.111, -6.898, -6.369, -10.832, -10.622, -11.139, -10.874 ]
  "MP2corr_os/CBS(Grimme)": [ -6.450, -2.665, -9.131, -8.123, -9.765, -8.469, -8.019, -7.119, -7.892, -7.081, -10.458, -10.258, -10.431, -10.146 ]
  # My CCSD(T)/CBS calculations - composite scheme, frozen core
  "MP2/CBS(aTQZ)": [ -49.477, -62.170, -34.578, -36.400, -42.852, -52.978, -15.389, -16.979, -18.403, -20.181, -36.648, -36.912, -39.375, -39.459 ]
  "CCSD(T)/CBS(aTQZ+aDZ)": [ -44.540, -60.159, -29.832, -34.023, -37.243, -49.088, -14.729, -16.615, -17.502, -19.582, -32.177, -32.665, -34.607, -34.974 ]
  # And its individual components
  "HF/aDZ": [ -38.245, -57.542, -20.177, -24.7, -26.792, -39.191, -7.166, -10.212, -10.065, -13.126, -20.965, -21.688, -23.337, -23.99 ]
  "HF/aTZ": [ -34.795, -53.375, -16.466, -20.123, -22.879, -34.477, -1.764, -4.768, -4.656, -7.69, -16.257, -16.887, -18.631, -19.215 ]
  "HF/aQZ": [ -34.625, -53.247, -16.227, -19.897, -22.707, -34.33, -1.221, -4.258, -4.146, -7.205, -15.833, -16.465, -18.246, -18.841 ]
  "MP2corr/aDZ": [ -13.086, -7.586, -17.81, -16.793, -19.273, -18.53, -14.731, -13.309, -14.898, -13.62, -21.897, -21.436, -22.298, -21.674 ]
  "MP2corr/aTZ": [ -15.608, -9.253, -19.271, -17.179, -21.1, -19.305, -15.661, -14.171, -15.762, -14.426, -22.434, -22.009, -22.757, -22.196 ]
  "MP2corr/aQZ": [ -15.171, -9.062, -18.739, -16.788, -20.548, -18.925, -14.798, -13.333, -14.892, -13.588, -21.498, -21.106, -21.816, -21.284 ]
  "MP2corr/CBS(aTQZ)": [ -14.852, -8.923, -18.351, -16.503, -20.145, -18.648, -14.168, -12.721, -14.257, -12.976, -20.815, -20.447, -21.129, -20.618 ]
  "CCSD(T)corr/aDZ": [ -8.149, -5.575, -13.064, -14.416, -13.664, -14.64, -14.071, -12.945, -13.997, -13.021, -17.426, -17.189, -17.53, -17.189 ]
  "MP2corr_ss/aQZ": [ -8.911, -6.548, -9.557, -8.562, -10.847, -10.469, -6.701, -6.124, -6.889, -6.388, -10.852, -10.645, -11.159, -10.894 ]
  "MP2corr_os/aQZ": [ -6.26, -2.515, -9.182, -8.226, -9.701, -8.456, -8.097, -7.209, -8.003, -7.2, -10.646, -10.461, -10.656, -10.39 ]
  "MP2corr_ss/aTZ": [ -8.886, -6.486, -9.561, -8.533, -10.844, -10.43, -6.798, -6.22, -6.988, -6.483, -10.945, -10.734, -11.252, -10.984 ]
  "MP2corr_os/aTZ": [ -6.722, -2.767, -9.71, -8.646, -10.256, -8.874, -8.863, -7.951, -8.774, -7.943, -11.489, -11.275, -11.505, -11.211 ]
  "MP2corr_ss/CBS(aTQZ)": [ -8.929, -6.593, -9.554, -8.583, -10.849, -10.497, -6.630, -6.054, -6.817, -6.319, -10.784, -10.580, -11.091, -10.828 ]
  "MP2corr_os/CBS(aTQZ)": [ -5.923, -2.331, -8.797, -7.920, -9.296, -8.151, -7.538, -6.668, -7.440, -6.658, -10.031, -9.867, -10.036, -9.791 ]