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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: HB104
  references: 
    "10.1021/ct9000922": "J. Řezáč, J. Fanfrlík, D. Salahub, P. Hobza, J. Chem. Theory Comput. 2009, 5, 1749–1760."
    "10.1002/jcc.24725": "V. M. Miriyala, J. Řezáč, Journal of Computational Chemistry 2017, 38, 688–697."
  text: "Diverse set of hydrogen bonds of O and N in organic molecules"
  method_geometry: MP2/cc-pVTZ, counterpoise-corrected
  method_energy: CCSD(T)/CBS estimate, CP-corrected, constructed from MP2-F12/cc-pVQZ-F12 + dCCSD(T)/aug-cc-pVDZ
  notes: "Reference values from a recent recalculation (ref. 2) on geometries from ref. 1"

  groups_by: by H-bond motif
  groups:
    - OH-O
    - OH-N
    - NH-O
    - NH-N

  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: 001 acetic_acid ... acetic_acid
  shortname: 001_acetic_acid--acetic_acid
  geometry: hb104:acetic_acid--acetic_acid
  reference_value: -19.779
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002 acetic_acid ... furan
  shortname: 002_acetic_acid--furan
  geometry: hb104:acetic_acid--furan
  reference_value: -6.613
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003 acetic_acid ... methanol
  shortname: 003_acetic_acid--methanol
  geometry: hb104:acetic_acid--methanol
  reference_value: -5.373
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 004 acetic_acid ... peptide_bond
  shortname: 004_acetic_acid--peptide_bond
  geometry: hb104:acetic_acid--peptide_bond
  reference_value: -12.950
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 005 acetic_acid ... acetone
  shortname: 005_acetic_acid--acetone
  geometry: hb104:acetic_acid--acetone
  reference_value: -7.360
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 006 acetic_acid ... water
  shortname: 007_acetic_acid--water
  geometry: hb104:acetic_acid--water
  reference_value: -5.298
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 007 phenol ... furan
  shortname: 007_phenol--furan
  geometry: hb104:phenol--furan
  reference_value: -5.294
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 008 phenol ... acetone
  shortname: 008_phenol--acetone
  geometry: hb104:phenol--acetone
  reference_value: -9.138
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 009 phenol ... uracil
  shortname: 009_phenol--uracil
  geometry: hb104:phenol--uracil
  reference_value: -9.504
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010 phenol ... water
  shortname: 010_phenol--water
  geometry: hb104:phenol--water
  reference_value: -6.834
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 011 methanol ... acetic_acid
  shortname: 011_methanol--acetic_acid
  geometry: hb104:methanol--acetic_acid
  reference_value: -4.463
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 012 methanol ... methanol
  shortname: 012_methanol--methanol
  geometry: hb104:methanol--methanol
  reference_value: -5.764
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 013 methanol ... peptide_bond
  shortname: 013_methanol--peptide_bond
  geometry: hb104:methanol--peptide_bond
  reference_value: -8.348
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 014 methanol ... acetone
  shortname: 014_methanol--acetone
  geometry: hb104:methanol--acetone
  reference_value: -6.863
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 015 methanol ... uracil
  shortname: 015_methanol--uracil
  geometry: hb104:methanol--uracil
  reference_value: -7.825
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 016 methanol ... water
  shortname: 016_methanol--water
  geometry: hb104:methanol--water
  reference_value: -5.006
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 017 water ... methanol
  shortname: 017_water--methanol
  geometry: hb104:water--methanol
  reference_value: -5.498
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 018 water ... peptide_bond
  shortname: 018_water--peptide_bond
  geometry: hb104:water--peptide_bond
  reference_value: -8.161
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 019 water ... acetone
  shortname: 019_water--acetone
  geometry: hb104:water--acetone
  reference_value: -6.409
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 020 water ... uracil
  shortname: 020_water--uracil
  geometry: hb104:water--uracil
  reference_value: -7.454
  group: OH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 021 water ... water
  shortname: 021_water--water
  geometry: hb104:water--water
  reference_value: -4.898
  group: OH-O
  tags: ""

#===============================================================================

- !ruby/object:ProtocolDataset::DataSetItem
  name: 022 acetic_acid ... methylamine
  shortname: 022_acetic_acid--methylamine
  geometry: hb104:acetic_acid--methylamine
  reference_value: -12.320
  group: OH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 023 acetic_acid ... pyrazine
  shortname: 023_acetic_acid--pyrazine
  geometry: hb104:acetic_acid--pyrazine
  reference_value: -8.623
  group: OH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 024 phenol ... aniline
  shortname: 024_phenol--aniline
  geometry: hb104:phenol--aniline
  reference_value: -7.629
  group: OH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 025 phenol ... N-methylaniline
  shortname: 025_phenol--N-methylaniline
  geometry: hb104:phenol--N-methylaniline
  reference_value: -8.285
  group: OH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 026 phenol ... methylamine
  shortname: 026_phenol--methylamine
  geometry: hb104:phenol--methylamine
  reference_value: -10.414
  group: OH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 027 phenol ... tetrahydropyrimidine
  shortname: 027_phenol--tetrahydropyrimidine
  geometry: hb104:phenol--tetrahydropyrimidine
  reference_value: -11.077
  group: OH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 028 methanol ... dimethylamine
  shortname: 028_methanol--dimethylamine
  geometry: hb104:methanol--dimethylamine
  reference_value: -8.241
  group: OH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 029 methanol ... aniline
  shortname: 029_methanol--aniline
  geometry: hb104:methanol--aniline
  reference_value: -5.830
  group: OH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 030 methanol ... N-methylaniline
  shortname: 030_methanol--N-methylaniline
  geometry: hb104:methanol--N-methylaniline
  reference_value: -6.148
  group: OH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 031 methanol ... methylamine
  shortname: 031_methanol--methylamine
  geometry: hb104:methanol--methylamine
  reference_value: -7.594
  group: OH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 032 methanol ... tetrahydropyrimidine
  shortname: 032_methanol--tetrahydropyrimidine
  geometry: hb104:methanol--tetrahydropyrimidine
  reference_value: -8.179
  group: OH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 033 methanol ... pyrazine
  shortname: 033_methanol--pyrazine
  geometry: hb104:methanol--pyrazine
  reference_value: -6.435
  group: OH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 034 water ... dimethylamine
  shortname: 034_water--dimethylamine
  geometry: hb104:water--dimethylamine
  reference_value: -7.248
  group: OH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 035 water ... methylamine
  shortname: 035_water--methylamine
  geometry: hb104:water--methylamine
  reference_value: -7.318
  group: OH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 036 water ... pyrazine
  shortname: 036_water--pyrazine
  geometry: hb104:water--pyrazine
  reference_value: -5.843
  group: OH-N
  tags: ""

#===============================================================================

- !ruby/object:ProtocolDataset::DataSetItem
  name: 037 aminoacetate ... peptide_bond
  shortname: 037_aminoacetate--peptide_bond
  geometry: hb104:aminoacetate--peptide_bond
  reference_value: -7.889
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 038 aminoacetate ... water
  shortname: 038_aminoacetate--water
  geometry: hb104:aminoacetate--water
  reference_value: -3.405
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 039 dimethylamine ... acetic_acid
  shortname: 039_dimethylamine--acetic_acid
  geometry: hb104:dimethylamine--acetic_acid
  reference_value: -2.999
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 040 dimethylamine ... furan
  shortname: 040_dimethylamine--furan
  geometry: hb104:dimethylamine--furan
  reference_value: -2.366
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 041 dimethylamine ... methanol
  shortname: 041_dimethylamine--methanol
  geometry: hb104:dimethylamine--methanol
  reference_value: -3.809
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 042 dimethylamine ... peptide_bond
  shortname: 042_dimethylamine--peptide_bond
  geometry: hb104:dimethylamine--peptide_bond
  reference_value: -5.637
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 043 dimethylamine ... acetone
  shortname: 043_dimethylamine--acetone
  geometry: hb104:dimethylamine--acetone
  reference_value: -4.666
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 044 dimethylamine ... uracil
  shortname: 044_dimethylamine--uracil
  geometry: hb104:dimethylamine--uracil
  reference_value: -4.362
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 045 aniline ... furan
  shortname: 045_aniline--furan
  geometry: hb104:aniline--furan
  reference_value: -1.560
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 046 aniline ... methanol
  shortname: 046_aniline--methanol
  geometry: hb104:aniline--methanol
  reference_value: -4.132
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 047 aniline ... peptide_bond
  shortname: 047_aniline--peptide_bond
  geometry: hb104:aniline--peptide_bond
  reference_value: -6.214
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 048 aniline ... acetone
  shortname: 048_aniline--acetone
  geometry: hb104:aniline--acetone
  reference_value: -5.570
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 049 aniline ... water
  shortname: 049_aniline--water
  geometry: hb104:aniline--water
  reference_value: -4.081
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 050 methylamine ... peptide_bond
  shortname: 050_methylamine--peptide_bond
  geometry: hb104:methylamine--peptide_bond
  reference_value: -5.286
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 051 methylamine ... acetone
  shortname: 051_methylamine--acetone
  geometry: hb104:methylamine--acetone
  reference_value: -4.508
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 052 methylamine ... uracil
  shortname: 052_methylamine--uracil
  geometry: hb104:methylamine--uracil
  reference_value: -5.678
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 053 tetrahydropyrimidine ... furan
  shortname: 053_tetrahydropyrimidine--furan
  geometry: hb104:tetrahydropyrimidine--furan
  reference_value: -1.137
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 054 tetrahydropyrimidine ... methanol
  shortname: 054_tetrahydropyrimidine--methanol
  geometry: hb104:tetrahydropyrimidine--methanol
  reference_value: -3.838
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 055 tetrahydropyrimidine ... peptide_bond
  shortname: 055_tetrahydropyrimidine--peptide_bond
  geometry: hb104:tetrahydropyrimidine--peptide_bond
  reference_value: -5.912
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 056 tetrahydropyrimidine ... acetone
  shortname: 056_tetrahydropyrimidine--acetone
  geometry: hb104:tetrahydropyrimidine--acetone
  reference_value: -4.892
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 057 tetrahydropyrimidine ... water
  shortname: 057_tetrahydropyrimidine--water
  geometry: hb104:tetrahydropyrimidine--water
  reference_value: -3.203
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 058 peptide_bond ... acetic_acid
  shortname: 058_peptide_bond--acetic_acid
  geometry: hb104:peptide_bond--acetic_acid
  reference_value: -5.038
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 059 peptide_bond ... furan
  shortname: 059_peptide_bond--furan
  geometry: hb104:peptide_bond--furan
  reference_value: -3.980
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 060 peptide_bond ... methanol
  shortname: 060_peptide_bond--methanol
  geometry: hb104:peptide_bond--methanol
  reference_value: -6.028
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 061 peptide_bond ... peptide_bond
  shortname: 061_peptide_bond--peptide_bond
  geometry: hb104:peptide_bond--peptide_bond
  reference_value: -8.611
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 062 peptide_bond ... acetone
  shortname: 062_peptide_bond--acetone
  geometry: hb104:peptide_bond--acetone
  reference_value: -6.944
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 063 peptide_bond ... uracil
  shortname: 063_peptide_bond--uracil
  geometry: hb104:peptide_bond--uracil
  reference_value: -7.309
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 064 peptide_bond ... water
  shortname: 064_peptide_bond--water
  geometry: hb104:peptide_bond--water
  reference_value: -4.251
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 065 pyrrol ... acetic_acid
  shortname: 065_pyrrol--acetic_acid
  geometry: hb104:pyrrol--acetic_acid
  reference_value: -5.104
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 066 pyrrol ... furan
  shortname: 066_pyrrol--furan
  geometry: hb104:pyrrol--furan
  reference_value: -3.690
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 067 pyrrol ... methanol
  shortname: 067_pyrrol--methanol
  geometry: hb104:pyrrol--methanol
  reference_value: -6.075
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 068 pyrrol ... peptide_bond
  shortname: 068_pyrrol--peptide_bond
  geometry: hb104:pyrrol--peptide_bond
  reference_value: -9.066
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 069 pyrrol ... acetone
  shortname: 069_pyrrol--acetone
  geometry: hb104:pyrrol--acetone
  reference_value: -7.107
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 070 pyrrol ... uracil
  shortname: 070_pyrrol--uracil
  geometry: hb104:pyrrol--uracil
  reference_value: -7.315
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 071 pyrrol ... water
  shortname: 071_pyrrol--water
  geometry: hb104:pyrrol--water
  reference_value: -4.760
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 072 uracil ... furan
  shortname: 072_uracil--furan
  geometry: hb104:uracil--furan
  reference_value: -4.749
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 073 uracil ... methanol
  shortname: 073_uracil--methanol
  geometry: hb104:uracil--methanol
  reference_value: -8.109
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 074 uracil ... peptide_bond
  shortname: 074_uracil--peptide_bond
  geometry: hb104:uracil--peptide_bond
  reference_value: -11.899
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 075 uracil ... acetone
  shortname: 075_uracil--acetone
  geometry: hb104:uracil--acetone
  reference_value: -8.657
  group: NH-O
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 076 uracil ... uracil
  shortname: 076_uracil--uracil
  geometry: hb104:uracil--uracil
  reference_value: -20.401
  group: NH-O
  tags: ""

#===============================================================================

- !ruby/object:ProtocolDataset::DataSetItem
  name: 077 aminoacetate ... pyrazine
  shortname: 077_aminoacetate--pyrazine
  geometry: hb104:aminoacetate--pyrazine
  reference_value: -3.397
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 078 dimethylamine ... dimethylamine
  shortname: 078_dimethylamine--dimethylamine
  geometry: hb104:dimethylamine--dimethylamine
  reference_value: -5.114
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 079 dimethylamine ... aniline
  shortname: 079_dimethylamine--aniline
  geometry: hb104:dimethylamine--aniline
  reference_value: -3.816
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 080 dimethylamine ... N-methylaniline
  shortname: 080_dimethylamine--N-methylaniline
  geometry: hb104:dimethylamine--N-methylaniline
  reference_value: -4.265
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 081 dimethylamine ... methylamine
  shortname: 081_dimethylamine--methylamine
  geometry: hb104:dimethylamine--methylamine
  reference_value: -4.273
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 082 dimethylamine ... tetrahydropyrimidine
  shortname: 082_dimethylamine--tetrahydropyrimidine
  geometry: hb104:dimethylamine--tetrahydropyrimidine
  reference_value: -4.032
  group: NH-N
  tags: ""


- !ruby/object:ProtocolDataset::DataSetItem
  name: 083 aniline ... dimethylamine
  shortname: 083_aniline--dimethylamine
  geometry: hb104:aniline--dimethylamine
  reference_value: -6.028
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 084 aniline ... methylamine
  shortname: 084_aniline--methylamine
  geometry: hb104:aniline--methylamine
  reference_value: -5.787
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 085 methylamine ... methylamine
  shortname: 085_methylamine--methylamine
  geometry: hb104:methylamine--methylamine
  reference_value: -3.880
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 086 methylamine ... dimethylamine
  shortname: 086_methylamine--dimethylamine
  geometry: hb104:methylamine--dimethylamine
  reference_value: -4.688
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 087 methylamine ... aniline
  shortname: 087_methylamine--aniline
  geometry: hb104:methylamine--aniline
  reference_value: -3.502
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 088 methylamine ... N-methylaniline
  shortname: 088_methylamine--N-methylaniline
  geometry: hb104:methylamine--N-methylaniline
  reference_value: -3.862
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 089 methylamine ... tetrahydropyrimidine
  shortname: 089_methylamine--tetrahydropyrimidine
  geometry: hb104:methylamine--tetrahydropyrimidine
  reference_value: -3.518
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 090 tetrahydropyrimidine ... methylamine
  shortname: 090_tetrahydropyrimidine--methylamine
  geometry: hb104:tetrahydropyrimidine--methylamine
  reference_value: -4.691
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 091 tetrahydropyrimidine ... pyrazine
  shortname: 091_tetrahydropyrimidine--pyrazine
  geometry: hb104:tetrahydropyrimidine--pyrazine
  reference_value: -2.120
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 092 peptide_bond ... pyrazine
  shortname: 092_peptide_bond--pyrazine
  geometry: hb104:peptide_bond--pyrazine
  reference_value: -6.416
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 093 peptide_bond ... dimethylamine
  shortname: 093_peptide_bond--dimethylamine
  geometry: hb104:peptide_bond--dimethylamine
  reference_value: -7.851
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 094 peptide_bond ... aniline
  shortname: 094_peptide_bond--aniline
  geometry: hb104:peptide_bond--aniline
  reference_value: -6.625
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 095 peptide_bond ... N-methylaniline
  shortname: 095_peptide_bond--N-methylaniline
  geometry: hb104:peptide_bond--N-methylaniline
  reference_value: -7.103
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 096 peptide_bond ... methylamine
  shortname: 096_peptide_bond--methylamine
  geometry: hb104:peptide_bond--methylamine
  reference_value: -7.416
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 097 peptide_bond ... tetrahydropyrimidine
  shortname: 097_peptide_bond--tetrahydropyrimidine
  geometry: hb104:peptide_bond--tetrahydropyrimidine
  reference_value: -7.666
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 098 pyrrol ... dimethylamine
  shortname: 098_pyrrol--dimethylamine
  geometry: hb104:pyrrol--dimethylamine
  reference_value: -8.370
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 099 pyrrol ... aniline
  shortname: 099_pyrrol--aniline
  geometry: hb104:pyrrol--aniline
  reference_value: -6.126
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 100 pyrrol ... N-methylaniline
  shortname: 100_pyrrol--N-methylaniline
  geometry: hb104:pyrrol--N-methylaniline
  reference_value: -7.074
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 101 pyrrol ... methylamine
  shortname: 101_pyrrol--methylamine
  geometry: hb104:pyrrol--methylamine
  reference_value: -7.669
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 102 pyrrol ... tetrahydropyrimidine
  shortname: 102_pyrrol--tetrahydropyrimidine
  geometry: hb104:pyrrol--tetrahydropyrimidine
  reference_value: -7.922
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 103 pyrrol ... pyrazine
  shortname: 103_pyrrol--pyrazine
  geometry: hb104:pyrrol--pyrazine
  reference_value: -7.005
  group: NH-N
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 104 uracil ... pyrazine
  shortname: 104_uracil--pyrazine
  geometry: hb104:uracil--pyrazine
  reference_value: -9.098
  group: NH-N
  tags: ""

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

alternative_reference:
  # Old benchmark (SCS-MI-MP2/cc-pVTZ, CP-corrected)
  "old_benchmark": [ -19.522, -6.472, -5.315, -12.746, -7.252, -5.248, -5.142, -8.982, -9.351, -6.748, -4.370, -5.667, -8.201, -6.734, -7.679, -4.945, -5.413, -8.043, -6.294, -7.334, -4.856, -12.202, -8.521, -7.522, -8.152, -10.308, -10.951, -8.121, -5.745, -6.048, -7.502, -8.079, -6.326, -7.148, -7.243, -5.746, -7.733, -3.347, -2.913, -2.275, -3.727, -5.524, -4.570, -4.277, -1.526, -4.063, -6.114, -5.464, -4.019, -5.179, -4.413, -5.577, -1.108, -3.776, -5.814, -4.791, -3.155, -4.928, -3.888, -5.921, -8.467, -6.812, -7.200, -4.187, -5.003, -3.595, -5.975, -8.907, -6.973, -7.209, -4.701, -4.642, -8.019, -11.729, -8.522, -20.177, -3.299, -5.006, -3.725, -4.151, -4.199, -3.953, -5.939, -5.719, -3.816, -4.589, -3.422, -3.760, -3.452, -4.634, -2.090, -6.308, -7.743, -6.502, -6.964, -7.331, -7.583, -8.273, -6.050, -6.973, -7.595, -7.840, -6.924, -8.996 ]