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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: Charge_transfer
  references: 
    "10.1021/jp1112476": "Karthikeyan, S.; Sedlák, R.; Hobza, P. J. Phys. Chem. A 2011, 115, 9422–9428."
    "10.1021/ct501115m": "Řezáč, J.; de la Lande, A. J. Chem. Theory Comput. 2015, 11, 528–537."
  text: "CCSD(T)/CBS interaction energies in charge-transfer complexes"
  method_energy: |
    CCSD(T)/CBS, frozen core, counterpoise-corrected
    RI-MP2 extrapolated from aug-cc-pVTZ and aug-cc-pVQZ
    dCCSD(T) in heavy-aug-cc-pVTZ
  notes: |
    The benchmark CCSD(T)/CBS interaction energies used are the values recalculated in ref.2

  groups_by: by amount of charge transfer
  groups:
    - weaker
    - stronger

  global_setup:
    job: interaction
    molecule_a:
      selection: ":1"
      charge: 0
      multiplicity: 1
    molecule_b:
      selection: ":2"
      charge: 0
      multiplicity: 1

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: 01 CH2 ... ClF
  shortname: 01_c2h2_clf
  geometry: charge_transfer:01
  reference_value: -3.908
  setup: {}
  group: weaker
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 02 C2H4 ... F2
  shortname: 02_c2h4_f2
  geometry: charge_transfer:02
  reference_value: -1.023
  setup: {}
  group: weaker
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 03 H2O ... ClF
  shortname: 03_h2o_clf
  geometry: charge_transfer:03
  reference_value: -5.200
  setup: {}
  group: weaker
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 04 HCN ... ClF
  shortname: 04_hcn_clf
  geometry: charge_transfer:04
  reference_value: -4.771
  setup: {}
  group: weaker
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 05 NH3 ... BH3
  shortname: 05_nh3_bh3
  geometry: charge_transfer:05
  reference_value: -44.272
  setup: {}
  group: stronger
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 06 NH3 ... Cl2
  shortname: 06_nh3_cl2
  geometry: charge_transfer:06
  reference_value: -4.909
  setup: {}
  group: weaker
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 07 NH3 ... ClF
  shortname: 07_nh3_clf
  geometry: charge_transfer:07
  reference_value: -11.163
  setup: {}
  group: stronger
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 08 NH3 ... F2
  shortname: 08_nh3_f2
  geometry: charge_transfer:08
  reference_value: -1.711
  setup: {}
  group: weaker
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 09 NH3 ... SO2
  shortname: 09_nh3_so2
  geometry: charge_transfer:09
  reference_value: -5.718
  setup: {}
  group: weaker
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 10 trimethylamine ... BH3
  shortname: 10_nme3_bh3
  geometry: charge_transfer:10
  reference_value: -55.330
  setup: {}
  group: stronger
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 11 trimethylamine ... SO2
  shortname: 11_nme3_so2
  geometry: charge_transfer:11
  reference_value: -14.831
  setup: {}
  group: stronger
  tags: ""

#===============================================================================
# Alternative data
#===============================================================================

alternative_reference:
  # DFT-SAPT, PBE0/cc-pVTZ, E2disp + E2disp-exch, from ref. [1] above
  "DFT-SAPT dispersion": [ -4.03, -1.39, -3.32, -3.35, -17.83, -4.34, -7.53, -1.53, -3.61, -23.64, -14.58 ]
  # MP2/CBS from aTZ, aQZ, calculated ex post
  "MP2/CBS": [ -5.038, -1.441, -5.731, -5.771, -45.346, -5.820, -13.058, -1.949, -5.670, -57.230, -16.390 ]