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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: "Pecina2015"
  text: "Chalcogen and pnicogen bonds of heteroboranes"
  references: 
    "10.1021/jp511101n": "Pecina, A.; Lepšík, M.; Hnyk, D.; Hobza, P.; Fanfrlík, J. J. Phys. Chem. A 2015, 119 (8), 1388–1395."
  method_energy: |
    CCSD(T)/CBS constructed from MP2/aug-cc-pV(D->T)Z and dCCSD/aug-cc-pVDZ

  groups_by: by the type of the interaction
  groups:
    - Pn-bond
    - E-bond
    - X-Bond

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: 01 As2B10 ... Acetone  minimum
  shortname: 01_As2B10-Acetone_140
  geometry: pecina2015:As2B10-Acetone_140
  reference_value: -5.3
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: Pn-bond
  tags: "As-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 02 As2B10 ... N_trimet minimum
  shortname: 02_As2B10-N_trimet_145
  geometry: pecina2015:As2B10-N_trimet_145
  reference_value: -7.0
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: Pn-bond
  tags: "As-N"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 03 As2B10 ... O_dimet minimum
  shortname: 03_As2B10-O_dimet_145
  geometry: pecina2015:As2B10-O_dimet_145
  reference_value: -5.1
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: Pn-bond
  tags: "As-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 04 As2B10 ... ben minimum
  shortname: 04_As2B10-ben_160
  geometry: pecina2015:As2B10-ben_160
  reference_value: -5.4
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: Pn-bond
  tags: "As-pi"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 05 As2B10 ... form minimum
  shortname: 05_As2B10-form_150
  geometry: pecina2015:As2B10-form_150
  reference_value: -5.8
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: Pn-bond
  tags: "As-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 06 BrC2B10 ... N_trimet linear
  shortname: 06_BrC2B10-N_trimet
  geometry: pecina2015:BrC2B10-N_trimet
  reference_value: -8.1
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: X-bond
  tags: "Br-N"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 07 BrC2B10 ... O_dimet linear
  shortname: 07_BrC2B10-O_dimet
  geometry: pecina2015:BrC2B10-O_dimet
  reference_value: -4.6
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: X-bond
  tags: "Br-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 08 BrC2B10 ... acetone linear
  shortname: 08_BrC2B10-acetone
  geometry: pecina2015:BrC2B10-acetone
  reference_value: -4.5
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: X-bond
  tags: "Br-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 09 BrC2B10 ... form linear
  shortname: 09_BrC2B10-form
  geometry: pecina2015:BrC2B10-form
  reference_value: -5.0
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: X-bond
  tags: "Br-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 10 P2B10 ... N_trimet linear
  shortname: 10_P2B10-N_trimet
  geometry: pecina2015:P2B10-N_trimet
  reference_value: -6.0
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: Pn-bond
  tags: "P-N"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 11 P2B10 ... O_dimet linear
  shortname: 11_P2B10-O_dimet
  geometry: pecina2015:P2B10-O_dimet
  reference_value: -4.3
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: Pn-bond
  tags: "P-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 12 P2B10 ... acetone linear
  shortname: 12_P2B10-acetone
  geometry: pecina2015:P2B10-acetone
  reference_value: -4.3
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: Pn-bond
  tags: "P-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 13 P2B10 ... ben linear
  shortname: 13_P2B10-ben
  geometry: pecina2015:P2B10-ben
  reference_value: -4.3
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: Pn-bond
  tags: "P-pi"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 14 P2B10 ... form linear
  shortname: 14_P2B10-form
  geometry: pecina2015:P2B10-form
  reference_value: -5.3
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: Pn-bond
  tags: "P-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 15 SB11 ... N_trimet linear
  shortname: 15_SB11-N_trimet
  geometry: pecina2015:SB11-N_trimet
  reference_value: -3.8
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: E-bond
  tags: "S-N"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 15 SB11 ... N_trimet minimum
  shortname: 15_SB11-N_trimet_135
  geometry: pecina2015:SB11-N_trimet_135
  reference_value: -6.5
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: E-bond
  tags: "S-N"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 16 SB11 ... O_dimet linear
  shortname: 16_SB11-O_dimet
  geometry: pecina2015:SB11-O_dimet
  reference_value: -3.3
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: E-bond
  tags: "S-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 16 SB11 ... O_dimet minimum
  shortname: 16_SB11-O_dimet_140
  geometry: pecina2015:SB11-O_dimet_140
  reference_value: -4.3
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: E-bond
  tags: "S-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 17 SB11 ... acetone linear
  shortname: 17_SB11-acetone
  geometry: pecina2015:SB11-acetone
  reference_value: -3.4
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: E-bond
  tags: "S-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 17 SB11 ... acetone minimum
  shortname: 17_SB11-acetone_135
  geometry: pecina2015:SB11-acetone_135
  reference_value: -5.4
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: E-bond
  tags: "S-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 18 SB11 ... ben linear
  shortname: 18_SB11-benzene
  geometry: pecina2015:SB11H11-benzene
  reference_value: -6.1
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: E-bond
  tags: "S-pi"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 18 SB11 ... ben minimum
  shortname: 18_SB11-ben_165
  geometry: pecina2015:SB11-ben_165
  reference_value: -6.3
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: E-bond
  tags: "S-pi"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 19 SB11 ... form linear
  shortname: 19_SB11-form
  geometry: pecina2015:SB11-form
  reference_value: -2.5
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: E-bond
  tags: "S-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 19 SB11 ... form minimum
  shortname: 19_SB11-form_130
  geometry: pecina2015:SB11-form_130
  reference_value: -5.9
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: E-bond
  tags: "S-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 20 SeB11 ... N_trimet linear
  shortname: 20_SeB11-N_trimet
  geometry: pecina2015:SeB11-N_trimet
  reference_value: -4.4
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: E-bond
  tags: "Se-N"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 21 SeB11 ... O_dimet linear
  shortname: 21_SeB11-O_dimet
  geometry: pecina2015:SeB11-O_dimet
  reference_value: -3.4
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: E-bond
  tags: "Se-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 22 SeB11 ... acetone linear
  shortname: 22_SeB11-acetone
  geometry: pecina2015:SeB11-acetone
  reference_value: -4.0
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: E-bond
  tags: "Se-O"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 23 SeB11 ... benzene linear
  shortname: 23_SeB11-benzene
  geometry: pecina2015:SeB11-benzene
  reference_value: -6.5
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: E-bond
  tags: "Se-pi"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 24 SeB11 ... form linear
  shortname: 24_SeB11-form
  geometry: pecina2015:SeB11-form
  reference_value: -4.1
  setup: 
    molecule_a:
      selection: "%molecule(1)"
      charge: 0
    molecule_b:
      selection: "%molecule(2)"
      charge: 0
  group: E-bond
  tags: "Se-O"