--- !ruby/object:ProtocolDataset::DataSet
#===============================================================================
# Reference method
#===============================================================================

# Composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core
# HF      aug-cc-pVQZ
# MP2     aug-cc-pVTZ -> aug-cc-pVQZ
# CCSD(T) aug-cc-pVDZ

#===============================================================================
# Data set description
#===============================================================================

description: !ruby/object:ProtocolDataset::DataSetDescription
  name: R160x6
  references:
    "10.1021/acs.jpca.8b00260": "Miriyala, V. M.; Řezáč, J. _J. Phys. Chem. A_ __2018__.
            "
  text: "Repulsive intermolecular contacts in organic molecules"

  notes: |
    The reference values published in the original paper were wrong. This data set file contains updated, correct CCSD(T)/CBS values published in the errata to the paper.

  method_geometry: |
    Monomers optimized withMP2/cc-pVTZ, intermolecular distance set so that the starting point has interaction energy cca +5 kcal/mol, five more points constructed by scaling the intermolecular distance in the inital geometry
  method_energy: |
    CCSD(T)/CBS estimate, CP-corrected, frozen core:
    MP2-F12/cc-pVQZ-F12
    dCCSD(T)/aug-cc-pVDZ

  groups_by: by element pair making the contact

  groups:
    - N-N
    - N-C
    - N-O
    - N-H
    - C-C
    - C-O
    - C-H
    - O-O
    - O-H
    - H-H

  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 acetylene(a)...acetylene(a) 1.00
  shortname: 01_C2H2_a_C2H2_a_1.00
  geometry: R160x6:C2H2_a_C2H2_a_1.00
  reference_value: 5.400
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 01 acetylene(a)...acetylene(a) 1.05
  shortname: 01_C2H2_a_C2H2_a_1.05
  geometry: R160x6:C2H2_a_C2H2_a_1.05
  reference_value: 4.339
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 01 acetylene(a)...acetylene(a) 1.10
  shortname: 01_C2H2_a_C2H2_a_1.10
  geometry: R160x6:C2H2_a_C2H2_a_1.10
  reference_value: 3.517
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 01 acetylene(a)...acetylene(a) 1.15
  shortname: 01_C2H2_a_C2H2_a_1.15
  geometry: R160x6:C2H2_a_C2H2_a_1.15
  reference_value: 2.877
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 01 acetylene(a)...acetylene(a) 1.25
  shortname: 01_C2H2_a_C2H2_a_1.25
  geometry: R160x6:C2H2_a_C2H2_a_1.25
  reference_value: 1.988
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 01 acetylene(a)...acetylene(a) 1.65
  shortname: 01_C2H2_a_C2H2_a_1.65
  geometry: R160x6:C2H2_a_C2H2_a_1.65
  reference_value: 0.710
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 02 acetylene(a)...ammonia(l) 1.00
  shortname: 02_C2H2_a_NH3_l_1.00
  geometry: R160x6:C2H2_a_NH3_l_1.00
  reference_value: 5.726
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 02 acetylene(a)...ammonia(l) 1.05
  shortname: 02_C2H2_a_NH3_l_1.05
  geometry: R160x6:C2H2_a_NH3_l_1.05
  reference_value: 4.552
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 02 acetylene(a)...ammonia(l) 1.10
  shortname: 02_C2H2_a_NH3_l_1.10
  geometry: R160x6:C2H2_a_NH3_l_1.10
  reference_value: 3.638
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 02 acetylene(a)...ammonia(l) 1.15
  shortname: 02_C2H2_a_NH3_l_1.15
  geometry: R160x6:C2H2_a_NH3_l_1.15
  reference_value: 2.925
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 02 acetylene(a)...ammonia(l) 1.25
  shortname: 02_C2H2_a_NH3_l_1.25
  geometry: R160x6:C2H2_a_NH3_l_1.25
  reference_value: 1.934
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 02 acetylene(a)...ammonia(l) 1.65
  shortname: 02_C2H2_a_NH3_l_1.65
  geometry: R160x6:C2H2_a_NH3_l_1.65
  reference_value: 0.562
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 03 acetylene(a)...benzene(p) 1.00
  shortname: 03_C2H2_a_benzene_p_1.00
  geometry: R160x6:C2H2_a_benzene_p_1.00
  reference_value: 4.399
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 03 acetylene(a)...benzene(p) 1.05
  shortname: 03_C2H2_a_benzene_p_1.05
  geometry: R160x6:C2H2_a_benzene_p_1.05
  reference_value: 2.224
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 03 acetylene(a)...benzene(p) 1.10
  shortname: 03_C2H2_a_benzene_p_1.10
  geometry: R160x6:C2H2_a_benzene_p_1.10
  reference_value: 0.690
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 03 acetylene(a)...benzene(p) 1.15
  shortname: 03_C2H2_a_benzene_p_1.15
  geometry: R160x6:C2H2_a_benzene_p_1.15
  reference_value: -0.366
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 03 acetylene(a)...benzene(p) 1.25
  shortname: 03_C2H2_a_benzene_p_1.25
  geometry: R160x6:C2H2_a_benzene_p_1.25
  reference_value: -1.511
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 03 acetylene(a)...benzene(p) 1.65
  shortname: 03_C2H2_a_benzene_p_1.65
  geometry: R160x6:C2H2_a_benzene_p_1.65
  reference_value: -1.521
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 04 acetylene(a)...ethylene(a) 1.00
  shortname: 04_C2H2_a_C2H4_a_1.00
  geometry: R160x6:C2H2_a_C2H4_a_1.00
  reference_value: 5.541
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 04 acetylene(a)...ethylene(a) 1.05
  shortname: 04_C2H2_a_C2H4_a_1.05
  geometry: R160x6:C2H2_a_C2H4_a_1.05
  reference_value: 4.246
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 04 acetylene(a)...ethylene(a) 1.10
  shortname: 04_C2H2_a_C2H4_a_1.10
  geometry: R160x6:C2H2_a_C2H4_a_1.10
  reference_value: 3.242
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 04 acetylene(a)...ethylene(a) 1.15
  shortname: 04_C2H2_a_C2H4_a_1.15
  geometry: R160x6:C2H2_a_C2H4_a_1.15
  reference_value: 2.465
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 04 acetylene(a)...ethylene(a) 1.25
  shortname: 04_C2H2_a_C2H4_a_1.25
  geometry: R160x6:C2H2_a_C2H4_a_1.25
  reference_value: 1.406
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 04 acetylene(a)...ethylene(a) 1.65
  shortname: 04_C2H2_a_C2H4_a_1.65
  geometry: R160x6:C2H2_a_C2H4_a_1.65
  reference_value: 0.119
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 05 acetylene(a)...ethylene(p) 1.00
  shortname: 05_C2H2_a_C2H4_p_1.00
  geometry: R160x6:C2H2_a_C2H4_p_1.00
  reference_value: 4.792
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 05 acetylene(a)...ethylene(p) 1.05
  shortname: 05_C2H2_a_C2H4_p_1.05
  geometry: R160x6:C2H2_a_C2H4_p_1.05
  reference_value: 2.660
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 05 acetylene(a)...ethylene(p) 1.10
  shortname: 05_C2H2_a_C2H4_p_1.10
  geometry: R160x6:C2H2_a_C2H4_p_1.10
  reference_value: 1.154
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 05 acetylene(a)...ethylene(p) 1.15
  shortname: 05_C2H2_a_C2H4_p_1.15
  geometry: R160x6:C2H2_a_C2H4_p_1.15
  reference_value: 0.115
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 05 acetylene(a)...ethylene(p) 1.25
  shortname: 05_C2H2_a_C2H4_p_1.25
  geometry: R160x6:C2H2_a_C2H4_p_1.25
  reference_value: -1.025
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 05 acetylene(a)...ethylene(p) 1.65
  shortname: 05_C2H2_a_C2H4_p_1.65
  geometry: R160x6:C2H2_a_C2H4_p_1.65
  reference_value: -1.168
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 06 acetylene(a)...formaldehyde_c(p) 1.00
  shortname: 06_C2H2_a_HCHO_c_p_1.00
  geometry: R160x6:C2H2_a_HCHO_c_p_1.00
  reference_value: 4.773
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 06 acetylene(a)...formaldehyde_c(p) 1.05
  shortname: 06_C2H2_a_HCHO_c_p_1.05
  geometry: R160x6:C2H2_a_HCHO_c_p_1.05
  reference_value: 3.303
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 06 acetylene(a)...formaldehyde_c(p) 1.10
  shortname: 06_C2H2_a_HCHO_c_p_1.10
  geometry: R160x6:C2H2_a_HCHO_c_p_1.10
  reference_value: 2.260
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 06 acetylene(a)...formaldehyde_c(p) 1.15
  shortname: 06_C2H2_a_HCHO_c_p_1.15
  geometry: R160x6:C2H2_a_HCHO_c_p_1.15
  reference_value: 1.528
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 06 acetylene(a)...formaldehyde_c(p) 1.25
  shortname: 06_C2H2_a_HCHO_c_p_1.25
  geometry: R160x6:C2H2_a_HCHO_c_p_1.25
  reference_value: 0.671
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 06 acetylene(a)...formaldehyde_c(p) 1.65
  shortname: 06_C2H2_a_HCHO_c_p_1.65
  geometry: R160x6:C2H2_a_HCHO_c_p_1.65
  reference_value: 0.028
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 07 acetylene(a)...methane(l) 1.00
  shortname: 07_C2H2_a_CH4_l_1.00
  geometry: R160x6:C2H2_a_CH4_l_1.00
  reference_value: 5.407
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 07 acetylene(a)...methane(l) 1.05
  shortname: 07_C2H2_a_CH4_l_1.05
  geometry: R160x6:C2H2_a_CH4_l_1.05
  reference_value: 4.091
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 07 acetylene(a)...methane(l) 1.10
  shortname: 07_C2H2_a_CH4_l_1.10
  geometry: R160x6:C2H2_a_CH4_l_1.10
  reference_value: 3.072
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 07 acetylene(a)...methane(l) 1.15
  shortname: 07_C2H2_a_CH4_l_1.15
  geometry: R160x6:C2H2_a_CH4_l_1.15
  reference_value: 2.284
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 07 acetylene(a)...methane(l) 1.25
  shortname: 07_C2H2_a_CH4_l_1.25
  geometry: R160x6:C2H2_a_CH4_l_1.25
  reference_value: 1.215
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 07 acetylene(a)...methane(l) 1.65
  shortname: 07_C2H2_a_CH4_l_1.65
  geometry: R160x6:C2H2_a_CH4_l_1.65
  reference_value: -0.038
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 08 acetylene(a)...water(l) 1.00
  shortname: 08_C2H2_a_water_l_1.00
  geometry: R160x6:C2H2_a_water_l_1.00
  reference_value: 5.912
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 08 acetylene(a)...water(l) 1.05
  shortname: 08_C2H2_a_water_l_1.05
  geometry: R160x6:C2H2_a_water_l_1.05
  reference_value: 4.884
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 08 acetylene(a)...water(l) 1.10
  shortname: 08_C2H2_a_water_l_1.10
  geometry: R160x6:C2H2_a_water_l_1.10
  reference_value: 4.076
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 08 acetylene(a)...water(l) 1.15
  shortname: 08_C2H2_a_water_l_1.15
  geometry: R160x6:C2H2_a_water_l_1.15
  reference_value: 3.438
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 08 acetylene(a)...water(l) 1.25
  shortname: 08_C2H2_a_water_l_1.25
  geometry: R160x6:C2H2_a_water_l_1.25
  reference_value: 2.526
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 08 acetylene(a)...water(l) 1.65
  shortname: 08_C2H2_a_water_l_1.65
  geometry: R160x6:C2H2_a_water_l_1.65
  reference_value: 1.056
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 09 acetylene(p)...acetylene(a) 1.00
  shortname: 09_C2H2_p_C2H2_a_1.00
  geometry: R160x6:C2H2_p_C2H2_a_1.00
  reference_value: 5.012
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 09 acetylene(p)...acetylene(a) 1.05
  shortname: 09_C2H2_p_C2H2_a_1.05
  geometry: R160x6:C2H2_p_C2H2_a_1.05
  reference_value: 2.776
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 09 acetylene(p)...acetylene(a) 1.10
  shortname: 09_C2H2_p_C2H2_a_1.10
  geometry: R160x6:C2H2_p_C2H2_a_1.10
  reference_value: 1.204
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 09 acetylene(p)...acetylene(a) 1.15
  shortname: 09_C2H2_p_C2H2_a_1.15
  geometry: R160x6:C2H2_p_C2H2_a_1.15
  reference_value: 0.125
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 09 acetylene(p)...acetylene(a) 1.25
  shortname: 09_C2H2_p_C2H2_a_1.25
  geometry: R160x6:C2H2_p_C2H2_a_1.25
  reference_value: -1.051
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 09 acetylene(p)...acetylene(a) 1.65
  shortname: 09_C2H2_p_C2H2_a_1.65
  geometry: R160x6:C2H2_p_C2H2_a_1.65
  reference_value: -1.186
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 10 acetylene(p)...acetylene(p) 1.00
  shortname: 10_C2H2_p_C2H2_p_1.00
  geometry: R160x6:C2H2_p_C2H2_p_1.00
  reference_value: 3.628
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 10 acetylene(p)...acetylene(p) 1.05
  shortname: 10_C2H2_p_C2H2_p_1.05
  geometry: R160x6:C2H2_p_C2H2_p_1.05
  reference_value: 2.193
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 10 acetylene(p)...acetylene(p) 1.10
  shortname: 10_C2H2_p_C2H2_p_1.10
  geometry: R160x6:C2H2_p_C2H2_p_1.10
  reference_value: 1.323
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 10 acetylene(p)...acetylene(p) 1.15
  shortname: 10_C2H2_p_C2H2_p_1.15
  geometry: R160x6:C2H2_p_C2H2_p_1.15
  reference_value: 0.802
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 10 acetylene(p)...acetylene(p) 1.25
  shortname: 10_C2H2_p_C2H2_p_1.25
  geometry: R160x6:C2H2_p_C2H2_p_1.25
  reference_value: 0.321
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 10 acetylene(p)...acetylene(p) 1.65
  shortname: 10_C2H2_p_C2H2_p_1.65
  geometry: R160x6:C2H2_p_C2H2_p_1.65
  reference_value: 0.095
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 11 acetylene(p)...ammonia(l) 1.00
  shortname: 11_C2H2_p_NH3_l_1.00
  geometry: R160x6:C2H2_p_NH3_l_1.00
  reference_value: 4.568
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 11 acetylene(p)...ammonia(l) 1.05
  shortname: 11_C2H2_p_NH3_l_1.05
  geometry: R160x6:C2H2_p_NH3_l_1.05
  reference_value: 2.600
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 11 acetylene(p)...ammonia(l) 1.10
  shortname: 11_C2H2_p_NH3_l_1.10
  geometry: R160x6:C2H2_p_NH3_l_1.10
  reference_value: 1.227
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 11 acetylene(p)...ammonia(l) 1.15
  shortname: 11_C2H2_p_NH3_l_1.15
  geometry: R160x6:C2H2_p_NH3_l_1.15
  reference_value: 0.290
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 11 acetylene(p)...ammonia(l) 1.25
  shortname: 11_C2H2_p_NH3_l_1.25
  geometry: R160x6:C2H2_p_NH3_l_1.25
  reference_value: -0.724
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 11 acetylene(p)...ammonia(l) 1.65
  shortname: 11_C2H2_p_NH3_l_1.65
  geometry: R160x6:C2H2_p_NH3_l_1.65
  reference_value: -0.873
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 12 acetylene(p)...benzene(p) 1.00
  shortname: 12_C2H2_p_benzene_p_1.00
  geometry: R160x6:C2H2_p_benzene_p_1.00
  reference_value: 4.011
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 12 acetylene(p)...benzene(p) 1.05
  shortname: 12_C2H2_p_benzene_p_1.05
  geometry: R160x6:C2H2_p_benzene_p_1.05
  reference_value: 1.900
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 12 acetylene(p)...benzene(p) 1.10
  shortname: 12_C2H2_p_benzene_p_1.10
  geometry: R160x6:C2H2_p_benzene_p_1.10
  reference_value: 0.640
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 12 acetylene(p)...benzene(p) 1.15
  shortname: 12_C2H2_p_benzene_p_1.15
  geometry: R160x6:C2H2_p_benzene_p_1.15
  reference_value: -0.074
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 12 acetylene(p)...benzene(p) 1.25
  shortname: 12_C2H2_p_benzene_p_1.25
  geometry: R160x6:C2H2_p_benzene_p_1.25
  reference_value: -0.605
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 12 acetylene(p)...benzene(p) 1.65
  shortname: 12_C2H2_p_benzene_p_1.65
  geometry: R160x6:C2H2_p_benzene_p_1.65
  reference_value: -0.205
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 13 acetylene(p)...ethylene(a) 1.00
  shortname: 13_C2H2_p_C2H4_a_1.00
  geometry: R160x6:C2H2_p_C2H4_a_1.00
  reference_value: 4.069
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 13 acetylene(p)...ethylene(a) 1.05
  shortname: 13_C2H2_p_C2H4_a_1.05
  geometry: R160x6:C2H2_p_C2H4_a_1.05
  reference_value: 2.341
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 13 acetylene(p)...ethylene(a) 1.10
  shortname: 13_C2H2_p_C2H4_a_1.10
  geometry: R160x6:C2H2_p_C2H4_a_1.10
  reference_value: 1.147
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 13 acetylene(p)...ethylene(a) 1.15
  shortname: 13_C2H2_p_C2H4_a_1.15
  geometry: R160x6:C2H2_p_C2H4_a_1.15
  reference_value: 0.342
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 13 acetylene(p)...ethylene(a) 1.25
  shortname: 13_C2H2_p_C2H4_a_1.25
  geometry: R160x6:C2H2_p_C2H4_a_1.25
  reference_value: -0.517
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 13 acetylene(p)...ethylene(a) 1.65
  shortname: 13_C2H2_p_C2H4_a_1.65
  geometry: R160x6:C2H2_p_C2H4_a_1.65
  reference_value: -0.642
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 14 acetylene(p)...ethylene(p) 1.00
  shortname: 14_C2H2_p_C2H4_p_1.00
  geometry: R160x6:C2H2_p_C2H4_p_1.00
  reference_value: 3.778
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 14 acetylene(p)...ethylene(p) 1.05
  shortname: 14_C2H2_p_C2H4_p_1.05
  geometry: R160x6:C2H2_p_C2H4_p_1.05
  reference_value: 2.174
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 14 acetylene(p)...ethylene(p) 1.10
  shortname: 14_C2H2_p_C2H4_p_1.10
  geometry: R160x6:C2H2_p_C2H4_p_1.10
  reference_value: 1.195
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 14 acetylene(p)...ethylene(p) 1.15
  shortname: 14_C2H2_p_C2H4_p_1.15
  geometry: R160x6:C2H2_p_C2H4_p_1.15
  reference_value: 0.611
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 14 acetylene(p)...ethylene(p) 1.25
  shortname: 14_C2H2_p_C2H4_p_1.25
  geometry: R160x6:C2H2_p_C2H4_p_1.25
  reference_value: 0.088
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 14 acetylene(p)...ethylene(p) 1.65
  shortname: 14_C2H2_p_C2H4_p_1.65
  geometry: R160x6:C2H2_p_C2H4_p_1.65
  reference_value: -0.017
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 15 acetylene(p)...formaldehyde_c(p) 1.00
  shortname: 15_C2H2_p_HCHO_c_p_1.00
  geometry: R160x6:C2H2_p_HCHO_c_p_1.00
  reference_value: 5.052
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 15 acetylene(p)...formaldehyde_c(p) 1.05
  shortname: 15_C2H2_p_HCHO_c_p_1.05
  geometry: R160x6:C2H2_p_HCHO_c_p_1.05
  reference_value: 2.689
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 15 acetylene(p)...formaldehyde_c(p) 1.10
  shortname: 15_C2H2_p_HCHO_c_p_1.10
  geometry: R160x6:C2H2_p_HCHO_c_p_1.10
  reference_value: 1.157
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 15 acetylene(p)...formaldehyde_c(p) 1.15
  shortname: 15_C2H2_p_HCHO_c_p_1.15
  geometry: R160x6:C2H2_p_HCHO_c_p_1.15
  reference_value: 0.200
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 15 acetylene(p)...formaldehyde_c(p) 1.25
  shortname: 15_C2H2_p_HCHO_c_p_1.25
  geometry: R160x6:C2H2_p_HCHO_c_p_1.25
  reference_value: -0.677
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 15 acetylene(p)...formaldehyde_c(p) 1.65
  shortname: 15_C2H2_p_HCHO_c_p_1.65
  geometry: R160x6:C2H2_p_HCHO_c_p_1.65
  reference_value: -0.483
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 16 acetylene(p)...methane(l) 1.00
  shortname: 16_C2H2_p_CH4_l_1.00
  geometry: R160x6:C2H2_p_CH4_l_1.00
  reference_value: 4.047
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 16 acetylene(p)...methane(l) 1.05
  shortname: 16_C2H2_p_CH4_l_1.05
  geometry: R160x6:C2H2_p_CH4_l_1.05
  reference_value: 2.471
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 16 acetylene(p)...methane(l) 1.10
  shortname: 16_C2H2_p_CH4_l_1.10
  geometry: R160x6:C2H2_p_CH4_l_1.10
  reference_value: 1.383
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 16 acetylene(p)...methane(l) 1.15
  shortname: 16_C2H2_p_CH4_l_1.15
  geometry: R160x6:C2H2_p_CH4_l_1.15
  reference_value: 0.646
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 16 acetylene(p)...methane(l) 1.25
  shortname: 16_C2H2_p_CH4_l_1.25
  geometry: R160x6:C2H2_p_CH4_l_1.25
  reference_value: -0.150
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 16 acetylene(p)...methane(l) 1.65
  shortname: 16_C2H2_p_CH4_l_1.65
  geometry: R160x6:C2H2_p_CH4_l_1.65
  reference_value: -0.387
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 17 acetylene(p)...water(l) 1.00
  shortname: 17_C2H2_p_water_l_1.00
  geometry: R160x6:C2H2_p_water_l_1.00
  reference_value: 5.449
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 17 acetylene(p)...water(l) 1.05
  shortname: 17_C2H2_p_water_l_1.05
  geometry: R160x6:C2H2_p_water_l_1.05
  reference_value: 2.776
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 17 acetylene(p)...water(l) 1.10
  shortname: 17_C2H2_p_water_l_1.10
  geometry: R160x6:C2H2_p_water_l_1.10
  reference_value: 0.863
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 17 acetylene(p)...water(l) 1.15
  shortname: 17_C2H2_p_water_l_1.15
  geometry: R160x6:C2H2_p_water_l_1.15
  reference_value: -0.477
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 17 acetylene(p)...water(l) 1.25
  shortname: 17_C2H2_p_water_l_1.25
  geometry: R160x6:C2H2_p_water_l_1.25
  reference_value: -1.973
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 17 acetylene(p)...water(l) 1.65
  shortname: 17_C2H2_p_water_l_1.65
  geometry: R160x6:C2H2_p_water_l_1.65
  reference_value: -2.079
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 18 ammonia(a)...ammonia(a) 1.00
  shortname: 18_NH3_a_NH3_a_1.00
  geometry: R160x6:NH3_a_NH3_a_1.00
  reference_value: 4.824
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 18 ammonia(a)...ammonia(a) 1.05
  shortname: 18_NH3_a_NH3_a_1.05
  geometry: R160x6:NH3_a_NH3_a_1.05
  reference_value: 3.876
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 18 ammonia(a)...ammonia(a) 1.10
  shortname: 18_NH3_a_NH3_a_1.10
  geometry: R160x6:NH3_a_NH3_a_1.10
  reference_value: 3.194
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 18 ammonia(a)...ammonia(a) 1.15
  shortname: 18_NH3_a_NH3_a_1.15
  geometry: R160x6:NH3_a_NH3_a_1.15
  reference_value: 2.688
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 18 ammonia(a)...ammonia(a) 1.25
  shortname: 18_NH3_a_NH3_a_1.25
  geometry: R160x6:NH3_a_NH3_a_1.25
  reference_value: 1.998
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 18 ammonia(a)...ammonia(a) 1.65
  shortname: 18_NH3_a_NH3_a_1.65
  geometry: R160x6:NH3_a_NH3_a_1.65
  reference_value: 0.826
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 19 ammonia(a)...benzene(p) 1.00
  shortname: 19_NH3_a_benzene_p_1.00
  geometry: R160x6:NH3_a_benzene_p_1.00
  reference_value: 4.790
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 19 ammonia(a)...benzene(p) 1.05
  shortname: 19_NH3_a_benzene_p_1.05
  geometry: R160x6:NH3_a_benzene_p_1.05
  reference_value: 3.017
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 19 ammonia(a)...benzene(p) 1.10
  shortname: 19_NH3_a_benzene_p_1.10
  geometry: R160x6:NH3_a_benzene_p_1.10
  reference_value: 1.879
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 19 ammonia(a)...benzene(p) 1.15
  shortname: 19_NH3_a_benzene_p_1.15
  geometry: R160x6:NH3_a_benzene_p_1.15
  reference_value: 1.168
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 19 ammonia(a)...benzene(p) 1.25
  shortname: 19_NH3_a_benzene_p_1.25
  geometry: R160x6:NH3_a_benzene_p_1.25
  reference_value: 0.491
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 19 ammonia(a)...benzene(p) 1.65
  shortname: 19_NH3_a_benzene_p_1.65
  geometry: R160x6:NH3_a_benzene_p_1.65
  reference_value: 0.286
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 20 ammonia(a)...formaldehyde(l) 1.00
  shortname: 20_NH3_a_HCHO_l_1.00
  geometry: R160x6:NH3_a_HCHO_l_1.00
  reference_value: 4.597
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 20 ammonia(a)...formaldehyde(l) 1.05
  shortname: 20_NH3_a_HCHO_l_1.05
  geometry: R160x6:NH3_a_HCHO_l_1.05
  reference_value: 3.578
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 20 ammonia(a)...formaldehyde(l) 1.10
  shortname: 20_NH3_a_HCHO_l_1.10
  geometry: R160x6:NH3_a_HCHO_l_1.10
  reference_value: 2.895
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 20 ammonia(a)...formaldehyde(l) 1.15
  shortname: 20_NH3_a_HCHO_l_1.15
  geometry: R160x6:NH3_a_HCHO_l_1.15
  reference_value: 2.424
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 20 ammonia(a)...formaldehyde(l) 1.25
  shortname: 20_NH3_a_HCHO_l_1.25
  geometry: R160x6:NH3_a_HCHO_l_1.25
  reference_value: 1.835
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 20 ammonia(a)...formaldehyde(l) 1.65
  shortname: 20_NH3_a_HCHO_l_1.65
  geometry: R160x6:NH3_a_HCHO_l_1.65
  reference_value: 0.904
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 21 ammonia(a)...formaldehyde(p) 1.00
  shortname: 21_NH3_a_HCHO_p_1.00
  geometry: R160x6:NH3_a_HCHO_p_1.00
  reference_value: 4.429
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 21 ammonia(a)...formaldehyde(p) 1.05
  shortname: 21_NH3_a_HCHO_p_1.05
  geometry: R160x6:NH3_a_HCHO_p_1.05
  reference_value: 2.831
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 21 ammonia(a)...formaldehyde(p) 1.10
  shortname: 21_NH3_a_HCHO_p_1.10
  geometry: R160x6:NH3_a_HCHO_p_1.10
  reference_value: 1.803
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 21 ammonia(a)...formaldehyde(p) 1.15
  shortname: 21_NH3_a_HCHO_p_1.15
  geometry: R160x6:NH3_a_HCHO_p_1.15
  reference_value: 1.150
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 21 ammonia(a)...formaldehyde(p) 1.25
  shortname: 21_NH3_a_HCHO_p_1.25
  geometry: R160x6:NH3_a_HCHO_p_1.25
  reference_value: 0.482
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 21 ammonia(a)...formaldehyde(p) 1.65
  shortname: 21_NH3_a_HCHO_p_1.65
  geometry: R160x6:NH3_a_HCHO_p_1.65
  reference_value: 0.101
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 22 ammonia(a)...methane(l) 1.00
  shortname: 22_NH3_l_CH4_l_1.00
  geometry: R160x6:NH3_l_CH4_l_1.00
  reference_value: 5.439
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 22 ammonia(a)...methane(l) 1.05
  shortname: 22_NH3_l_CH4_l_1.05
  geometry: R160x6:NH3_l_CH4_l_1.05
  reference_value: 4.115
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 22 ammonia(a)...methane(l) 1.10
  shortname: 22_NH3_l_CH4_l_1.10
  geometry: R160x6:NH3_l_CH4_l_1.10
  reference_value: 3.088
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 22 ammonia(a)...methane(l) 1.15
  shortname: 22_NH3_l_CH4_l_1.15
  geometry: R160x6:NH3_l_CH4_l_1.15
  reference_value: 2.292
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 22 ammonia(a)...methane(l) 1.25
  shortname: 22_NH3_l_CH4_l_1.25
  geometry: R160x6:NH3_l_CH4_l_1.25
  reference_value: 1.205
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 22 ammonia(a)...methane(l) 1.65
  shortname: 22_NH3_l_CH4_l_1.65
  geometry: R160x6:NH3_l_CH4_l_1.65
  reference_value: -0.078
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 23 ammonia(a)...methanol(a) 1.00
  shortname: 23_NH3_a_CH3OH_a_1.00
  geometry: R160x6:NH3_a_CH3OH_a_1.00
  reference_value: 4.804
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 23 ammonia(a)...methanol(a) 1.05
  shortname: 23_NH3_a_CH3OH_a_1.05
  geometry: R160x6:NH3_a_CH3OH_a_1.05
  reference_value: 3.782
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 23 ammonia(a)...methanol(a) 1.10
  shortname: 23_NH3_a_CH3OH_a_1.10
  geometry: R160x6:NH3_a_CH3OH_a_1.10
  reference_value: 3.077
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 23 ammonia(a)...methanol(a) 1.15
  shortname: 23_NH3_a_CH3OH_a_1.15
  geometry: R160x6:NH3_a_CH3OH_a_1.15
  reference_value: 2.575
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 23 ammonia(a)...methanol(a) 1.25
  shortname: 23_NH3_a_CH3OH_a_1.25
  geometry: R160x6:NH3_a_CH3OH_a_1.25
  reference_value: 1.925
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 23 ammonia(a)...methanol(a) 1.65
  shortname: 23_NH3_a_CH3OH_a_1.65
  geometry: R160x6:NH3_a_CH3OH_a_1.65
  reference_value: 0.868
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 24 ammonia(a)...methanol(p) 1.00
  shortname: 24_NH3_a_CH3OH_p_1.00
  geometry: R160x6:NH3_a_CH3OH_p_1.00
  reference_value: 4.811
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 24 ammonia(a)...methanol(p) 1.05
  shortname: 24_NH3_a_CH3OH_p_1.05
  geometry: R160x6:NH3_a_CH3OH_p_1.05
  reference_value: 3.380
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 24 ammonia(a)...methanol(p) 1.10
  shortname: 24_NH3_a_CH3OH_p_1.10
  geometry: R160x6:NH3_a_CH3OH_p_1.10
  reference_value: 2.407
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 24 ammonia(a)...methanol(p) 1.15
  shortname: 24_NH3_a_CH3OH_p_1.15
  geometry: R160x6:NH3_a_CH3OH_p_1.15
  reference_value: 1.744
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 24 ammonia(a)...methanol(p) 1.25
  shortname: 24_NH3_a_CH3OH_p_1.25
  geometry: R160x6:NH3_a_CH3OH_p_1.25
  reference_value: 0.982
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 24 ammonia(a)...methanol(p) 1.65
  shortname: 24_NH3_a_CH3OH_p_1.65
  geometry: R160x6:NH3_a_CH3OH_p_1.65
  reference_value: 0.280
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 25 ammonia(a)...pyridine(a) 1.00
  shortname: 25_NH3_a_pyridine_a_1.00
  geometry: R160x6:NH3_a_pyridine_a_1.00
  reference_value: 4.911
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 25 ammonia(a)...pyridine(a) 1.05
  shortname: 25_NH3_a_pyridine_a_1.05
  geometry: R160x6:NH3_a_pyridine_a_1.05
  reference_value: 3.874
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 25 ammonia(a)...pyridine(a) 1.10
  shortname: 25_NH3_a_pyridine_a_1.10
  geometry: R160x6:NH3_a_pyridine_a_1.10
  reference_value: 3.149
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 25 ammonia(a)...pyridine(a) 1.15
  shortname: 25_NH3_a_pyridine_a_1.15
  geometry: R160x6:NH3_a_pyridine_a_1.15
  reference_value: 2.627
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 25 ammonia(a)...pyridine(a) 1.25
  shortname: 25_NH3_a_pyridine_a_1.25
  geometry: R160x6:NH3_a_pyridine_a_1.25
  reference_value: 1.943
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 25 ammonia(a)...pyridine(a) 1.65
  shortname: 25_NH3_a_pyridine_a_1.65
  geometry: R160x6:NH3_a_pyridine_a_1.65
  reference_value: 0.842
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 26 ammonia(a)...pyridine(p) 1.00
  shortname: 26_NH3_a_pyridine_p_1.00
  geometry: R160x6:NH3_a_pyridine_p_1.00
  reference_value: 4.408
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 26 ammonia(a)...pyridine(p) 1.05
  shortname: 26_NH3_a_pyridine_p_1.05
  geometry: R160x6:NH3_a_pyridine_p_1.05
  reference_value: 2.745
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 26 ammonia(a)...pyridine(p) 1.10
  shortname: 26_NH3_a_pyridine_p_1.10
  geometry: R160x6:NH3_a_pyridine_p_1.10
  reference_value: 1.708
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 26 ammonia(a)...pyridine(p) 1.15
  shortname: 26_NH3_a_pyridine_p_1.15
  geometry: R160x6:NH3_a_pyridine_p_1.15
  reference_value: 1.081
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 26 ammonia(a)...pyridine(p) 1.25
  shortname: 26_NH3_a_pyridine_p_1.25
  geometry: R160x6:NH3_a_pyridine_p_1.25
  reference_value: 0.508
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 26 ammonia(a)...pyridine(p) 1.65
  shortname: 26_NH3_a_pyridine_p_1.65
  geometry: R160x6:NH3_a_pyridine_p_1.65
  reference_value: 0.348
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 27 ammonia(a)...water(a) 1.00
  shortname: 27_NH3_a_water_a_1.00
  geometry: R160x6:NH3_a_water_a_1.00
  reference_value: 4.747
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 27 ammonia(a)...water(a) 1.05
  shortname: 27_NH3_a_water_a_1.05
  geometry: R160x6:NH3_a_water_a_1.05
  reference_value: 3.767
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 27 ammonia(a)...water(a) 1.10
  shortname: 27_NH3_a_water_a_1.10
  geometry: R160x6:NH3_a_water_a_1.10
  reference_value: 3.087
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 27 ammonia(a)...water(a) 1.15
  shortname: 27_NH3_a_water_a_1.15
  geometry: R160x6:NH3_a_water_a_1.15
  reference_value: 2.599
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 27 ammonia(a)...water(a) 1.25
  shortname: 27_NH3_a_water_a_1.25
  geometry: R160x6:NH3_a_water_a_1.25
  reference_value: 1.958
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 27 ammonia(a)...water(a) 1.65
  shortname: 27_NH3_a_water_a_1.65
  geometry: R160x6:NH3_a_water_a_1.65
  reference_value: 0.889
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 28 ammonia(a)...water(p) 1.00
  shortname: 28_NH3_a_water_p_1.00
  geometry: R160x6:NH3_a_water_p_1.00
  reference_value: 5.028
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 28 ammonia(a)...water(p) 1.05
  shortname: 28_NH3_a_water_p_1.05
  geometry: R160x6:NH3_a_water_p_1.05
  reference_value: 3.626
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 28 ammonia(a)...water(p) 1.10
  shortname: 28_NH3_a_water_p_1.10
  geometry: R160x6:NH3_a_water_p_1.10
  reference_value: 2.685
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 28 ammonia(a)...water(p) 1.15
  shortname: 28_NH3_a_water_p_1.15
  geometry: R160x6:NH3_a_water_p_1.15
  reference_value: 2.045
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 28 ammonia(a)...water(p) 1.25
  shortname: 28_NH3_a_water_p_1.25
  geometry: R160x6:NH3_a_water_p_1.25
  reference_value: 1.286
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 28 ammonia(a)...water(p) 1.65
  shortname: 28_NH3_a_water_p_1.65
  geometry: R160x6:NH3_a_water_p_1.65
  reference_value: 0.402
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 29 ammonia(l)...ammonia(l) 1.00
  shortname: 29_NH3_l_NH3_l_1.00
  geometry: R160x6:NH3_l_NH3_l_1.00
  reference_value: 5.668
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 29 ammonia(l)...ammonia(l) 1.05
  shortname: 29_NH3_l_NH3_l_1.05
  geometry: R160x6:NH3_l_NH3_l_1.05
  reference_value: 4.438
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 29 ammonia(l)...ammonia(l) 1.10
  shortname: 29_NH3_l_NH3_l_1.10
  geometry: R160x6:NH3_l_NH3_l_1.10
  reference_value: 3.480
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 29 ammonia(l)...ammonia(l) 1.15
  shortname: 29_NH3_l_NH3_l_1.15
  geometry: R160x6:NH3_l_NH3_l_1.15
  reference_value: 2.734
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 29 ammonia(l)...ammonia(l) 1.25
  shortname: 29_NH3_l_NH3_l_1.25
  geometry: R160x6:NH3_l_NH3_l_1.25
  reference_value: 1.701
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 29 ammonia(l)...ammonia(l) 1.65
  shortname: 29_NH3_l_NH3_l_1.65
  geometry: R160x6:NH3_l_NH3_l_1.65
  reference_value: 0.323
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 30 ammonia(l)...benzene(p) 1.00
  shortname: 30_NH3_l_benzene_p_1.00
  geometry: R160x6:NH3_l_benzene_p_1.00
  reference_value: 4.555
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 30 ammonia(l)...benzene(p) 1.05
  shortname: 30_NH3_l_benzene_p_1.05
  geometry: R160x6:NH3_l_benzene_p_1.05
  reference_value: 2.535
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 30 ammonia(l)...benzene(p) 1.10
  shortname: 30_NH3_l_benzene_p_1.10
  geometry: R160x6:NH3_l_benzene_p_1.10
  reference_value: 1.105
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 30 ammonia(l)...benzene(p) 1.15
  shortname: 30_NH3_l_benzene_p_1.15
  geometry: R160x6:NH3_l_benzene_p_1.15
  reference_value: 0.114
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 30 ammonia(l)...benzene(p) 1.25
  shortname: 30_NH3_l_benzene_p_1.25
  geometry: R160x6:NH3_l_benzene_p_1.25
  reference_value: -0.980
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 30 ammonia(l)...benzene(p) 1.65
  shortname: 30_NH3_l_benzene_p_1.65
  geometry: R160x6:NH3_l_benzene_p_1.65
  reference_value: -1.138
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 31 ammonia(l)...ethylene(a) 1.00
  shortname: 31_NH3_l_C2H4_a_1.00
  geometry: R160x6:NH3_l_C2H4_a_1.00
  reference_value: 5.555
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 31 ammonia(l)...ethylene(a) 1.05
  shortname: 31_NH3_l_C2H4_a_1.05
  geometry: R160x6:NH3_l_C2H4_a_1.05
  reference_value: 4.237
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 31 ammonia(l)...ethylene(a) 1.10
  shortname: 31_NH3_l_C2H4_a_1.10
  geometry: R160x6:NH3_l_C2H4_a_1.10
  reference_value: 3.214
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 31 ammonia(l)...ethylene(a) 1.15
  shortname: 31_NH3_l_C2H4_a_1.15
  geometry: R160x6:NH3_l_C2H4_a_1.15
  reference_value: 2.421
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 31 ammonia(l)...ethylene(a) 1.25
  shortname: 31_NH3_l_C2H4_a_1.25
  geometry: R160x6:NH3_l_C2H4_a_1.25
  reference_value: 1.337
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 31 ammonia(l)...ethylene(a) 1.65
  shortname: 31_NH3_l_C2H4_a_1.65
  geometry: R160x6:NH3_l_C2H4_a_1.65
  reference_value: 0.023
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 32 ammonia(l)...ethylene(p) 1.00
  shortname: 32_NH3_l_C2H4_p_1.00
  geometry: R160x6:NH3_l_C2H4_p_1.00
  reference_value: 4.805
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 32 ammonia(l)...ethylene(p) 1.05
  shortname: 32_NH3_l_C2H4_p_1.05
  geometry: R160x6:NH3_l_C2H4_p_1.05
  reference_value: 2.761
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 32 ammonia(l)...ethylene(p) 1.10
  shortname: 32_NH3_l_C2H4_p_1.10
  geometry: R160x6:NH3_l_C2H4_p_1.10
  reference_value: 1.316
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 32 ammonia(l)...ethylene(p) 1.15
  shortname: 32_NH3_l_C2H4_p_1.15
  geometry: R160x6:NH3_l_C2H4_p_1.15
  reference_value: 0.315
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 32 ammonia(l)...ethylene(p) 1.25
  shortname: 32_NH3_l_C2H4_p_1.25
  geometry: R160x6:NH3_l_C2H4_p_1.25
  reference_value: -0.794
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 32 ammonia(l)...ethylene(p) 1.65
  shortname: 32_NH3_l_C2H4_p_1.65
  geometry: R160x6:NH3_l_C2H4_p_1.65
  reference_value: -1.012
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 33 ammonia(l)...formaldehyde_c(p) 1.00
  shortname: 33_NH3_l_HCHO_c_p_1.00
  geometry: R160x6:NH3_l_HCHO_c_p_1.00
  reference_value: 5.359
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 33 ammonia(l)...formaldehyde_c(p) 1.05
  shortname: 33_NH3_l_HCHO_c_p_1.05
  geometry: R160x6:NH3_l_HCHO_c_p_1.05
  reference_value: 3.857
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 33 ammonia(l)...formaldehyde_c(p) 1.10
  shortname: 33_NH3_l_HCHO_c_p_1.10
  geometry: R160x6:NH3_l_HCHO_c_p_1.10
  reference_value: 2.777
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 33 ammonia(l)...formaldehyde_c(p) 1.15
  shortname: 33_NH3_l_HCHO_c_p_1.15
  geometry: R160x6:NH3_l_HCHO_c_p_1.15
  reference_value: 2.005
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 33 ammonia(l)...formaldehyde_c(p) 1.25
  shortname: 33_NH3_l_HCHO_c_p_1.25
  geometry: R160x6:NH3_l_HCHO_c_p_1.25
  reference_value: 1.076
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 33 ammonia(l)...formaldehyde_c(p) 1.65
  shortname: 33_NH3_l_HCHO_c_p_1.65
  geometry: R160x6:NH3_l_HCHO_c_p_1.65
  reference_value: 0.282
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 34 ammonia(l)...methane(l) 1.00
  shortname: 34_NH3_l_CH4_l_1.00
  geometry: R160x6:NH3_l_CH4_l_1.00
  reference_value: 5.449
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 34 ammonia(l)...methane(l) 1.05
  shortname: 34_NH3_l_CH4_l_1.05
  geometry: R160x6:NH3_l_CH4_l_1.05
  reference_value: 4.128
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 34 ammonia(l)...methane(l) 1.10
  shortname: 34_NH3_l_CH4_l_1.10
  geometry: R160x6:NH3_l_CH4_l_1.10
  reference_value: 3.102
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 34 ammonia(l)...methane(l) 1.15
  shortname: 34_NH3_l_CH4_l_1.15
  geometry: R160x6:NH3_l_CH4_l_1.15
  reference_value: 2.308
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 34 ammonia(l)...methane(l) 1.25
  shortname: 34_NH3_l_CH4_l_1.25
  geometry: R160x6:NH3_l_CH4_l_1.25
  reference_value: 1.224
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 34 ammonia(l)...methane(l) 1.65
  shortname: 34_NH3_l_CH4_l_1.65
  geometry: R160x6:NH3_l_CH4_l_1.65
  reference_value: -0.062
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 35 ammonia(l)...water(l) 1.00
  shortname: 35_NH3_l_water_l_1.00
  geometry: R160x6:NH3_l_water_l_1.00
  reference_value: 5.928
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 35 ammonia(l)...water(l) 1.05
  shortname: 35_NH3_l_water_l_1.05
  geometry: R160x6:NH3_l_water_l_1.05
  reference_value: 4.773
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 35 ammonia(l)...water(l) 1.10
  shortname: 35_NH3_l_water_l_1.10
  geometry: R160x6:NH3_l_water_l_1.10
  reference_value: 3.870
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 35 ammonia(l)...water(l) 1.15
  shortname: 35_NH3_l_water_l_1.15
  geometry: R160x6:NH3_l_water_l_1.15
  reference_value: 3.162
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 35 ammonia(l)...water(l) 1.25
  shortname: 35_NH3_l_water_l_1.25
  geometry: R160x6:NH3_l_water_l_1.25
  reference_value: 2.165
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 35 ammonia(l)...water(l) 1.65
  shortname: 35_NH3_l_water_l_1.65
  geometry: R160x6:NH3_l_water_l_1.65
  reference_value: 0.697
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 36 benzene(p)...benzene(p) 1.00
  shortname: 36_benzene_p_benzene_p_1.00
  geometry: R160x6:benzene_p_benzene_p_1.00
  reference_value: 4.471
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 36 benzene(p)...benzene(p) 1.05
  shortname: 36_benzene_p_benzene_p_1.05
  geometry: R160x6:benzene_p_benzene_p_1.05
  reference_value: 1.398
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 36 benzene(p)...benzene(p) 1.10
  shortname: 36_benzene_p_benzene_p_1.10
  geometry: R160x6:benzene_p_benzene_p_1.10
  reference_value: -0.486
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 36 benzene(p)...benzene(p) 1.15
  shortname: 36_benzene_p_benzene_p_1.15
  geometry: R160x6:benzene_p_benzene_p_1.15
  reference_value: -1.571
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 36 benzene(p)...benzene(p) 1.25
  shortname: 36_benzene_p_benzene_p_1.25
  geometry: R160x6:benzene_p_benzene_p_1.25
  reference_value: -2.343
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 36 benzene(p)...benzene(p) 1.65
  shortname: 36_benzene_p_benzene_p_1.65
  geometry: R160x6:benzene_p_benzene_p_1.65
  reference_value: -1.054
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 37 benzene(p)...ethylene(a) 1.00
  shortname: 37_benzene_p_C2H4_a_1.00
  geometry: R160x6:benzene_p_C2H4_a_1.00
  reference_value: 4.704
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 37 benzene(p)...ethylene(a) 1.05
  shortname: 37_benzene_p_C2H4_a_1.05
  geometry: R160x6:benzene_p_C2H4_a_1.05
  reference_value: 2.693
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 37 benzene(p)...ethylene(a) 1.10
  shortname: 37_benzene_p_C2H4_a_1.10
  geometry: R160x6:benzene_p_C2H4_a_1.10
  reference_value: 1.267
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 37 benzene(p)...ethylene(a) 1.15
  shortname: 37_benzene_p_C2H4_a_1.15
  geometry: R160x6:benzene_p_C2H4_a_1.15
  reference_value: 0.277
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 37 benzene(p)...ethylene(a) 1.25
  shortname: 37_benzene_p_C2H4_a_1.25
  geometry: R160x6:benzene_p_C2H4_a_1.25
  reference_value: -0.818
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 37 benzene(p)...ethylene(a) 1.65
  shortname: 37_benzene_p_C2H4_a_1.65
  geometry: R160x6:benzene_p_C2H4_a_1.65
  reference_value: -1.015
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 38 benzene(p)...formaldehyde(l) 1.00
  shortname: 38_benzene_p_HCHO_l_1.00
  geometry: R160x6:benzene_p_HCHO_l_1.00
  reference_value: 4.396
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 38 benzene(p)...formaldehyde(l) 1.05
  shortname: 38_benzene_p_HCHO_l_1.05
  geometry: R160x6:benzene_p_HCHO_l_1.05
  reference_value: 2.611
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 38 benzene(p)...formaldehyde(l) 1.10
  shortname: 38_benzene_p_HCHO_l_1.10
  geometry: R160x6:benzene_p_HCHO_l_1.10
  reference_value: 1.506
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 38 benzene(p)...formaldehyde(l) 1.15
  shortname: 38_benzene_p_HCHO_l_1.15
  geometry: R160x6:benzene_p_HCHO_l_1.15
  reference_value: 0.847
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 38 benzene(p)...formaldehyde(l) 1.25
  shortname: 38_benzene_p_HCHO_l_1.25
  geometry: R160x6:benzene_p_HCHO_l_1.25
  reference_value: 0.268
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 38 benzene(p)...formaldehyde(l) 1.65
  shortname: 38_benzene_p_HCHO_l_1.65
  geometry: R160x6:benzene_p_HCHO_l_1.65
  reference_value: 0.240
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 39 benzene(p)...formaldehyde(p) 1.00
  shortname: 39_benzene_p_HCHO_p_1.00
  geometry: R160x6:benzene_p_HCHO_p_1.00
  reference_value: 4.543
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 39 benzene(p)...formaldehyde(p) 1.05
  shortname: 39_benzene_p_HCHO_p_1.05
  geometry: R160x6:benzene_p_HCHO_p_1.05
  reference_value: 2.676
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 39 benzene(p)...formaldehyde(p) 1.10
  shortname: 39_benzene_p_HCHO_p_1.10
  geometry: R160x6:benzene_p_HCHO_p_1.10
  reference_value: 1.495
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 39 benzene(p)...formaldehyde(p) 1.15
  shortname: 39_benzene_p_HCHO_p_1.15
  geometry: R160x6:benzene_p_HCHO_p_1.15
  reference_value: 0.769
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 39 benzene(p)...formaldehyde(p) 1.25
  shortname: 39_benzene_p_HCHO_p_1.25
  geometry: R160x6:benzene_p_HCHO_p_1.25
  reference_value: 0.099
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 39 benzene(p)...formaldehyde(p) 1.65
  shortname: 39_benzene_p_HCHO_p_1.65
  geometry: R160x6:benzene_p_HCHO_p_1.65
  reference_value: 0.029
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 40 benzene(p)...methane(l) 1.00
  shortname: 40_benzene_p_CH4_l_1.00
  geometry: R160x6:benzene_p_CH4_l_1.00
  reference_value: 4.938
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 40 benzene(p)...methane(l) 1.05
  shortname: 40_benzene_p_CH4_l_1.05
  geometry: R160x6:benzene_p_CH4_l_1.05
  reference_value: 2.986
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 40 benzene(p)...methane(l) 1.10
  shortname: 40_benzene_p_CH4_l_1.10
  geometry: R160x6:benzene_p_CH4_l_1.10
  reference_value: 1.600
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 40 benzene(p)...methane(l) 1.15
  shortname: 40_benzene_p_CH4_l_1.15
  geometry: R160x6:benzene_p_CH4_l_1.15
  reference_value: 0.635
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 40 benzene(p)...methane(l) 1.25
  shortname: 40_benzene_p_CH4_l_1.25
  geometry: R160x6:benzene_p_CH4_l_1.25
  reference_value: -0.446
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 40 benzene(p)...methane(l) 1.65
  shortname: 40_benzene_p_CH4_l_1.65
  geometry: R160x6:benzene_p_CH4_l_1.65
  reference_value: -0.759
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 41 benzene(p)...methanol(a) 1.00
  shortname: 41_benzene_p_CH3OH_a_1.00
  geometry: R160x6:benzene_p_CH3OH_a_1.00
  reference_value: 4.632
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 41 benzene(p)...methanol(a) 1.05
  shortname: 41_benzene_p_CH3OH_a_1.05
  geometry: R160x6:benzene_p_CH3OH_a_1.05
  reference_value: 2.760
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 41 benzene(p)...methanol(a) 1.10
  shortname: 41_benzene_p_CH3OH_a_1.10
  geometry: R160x6:benzene_p_CH3OH_a_1.10
  reference_value: 1.580
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 41 benzene(p)...methanol(a) 1.15
  shortname: 41_benzene_p_CH3OH_a_1.15
  geometry: R160x6:benzene_p_CH3OH_a_1.15
  reference_value: 0.860
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 41 benzene(p)...methanol(a) 1.25
  shortname: 41_benzene_p_CH3OH_a_1.25
  geometry: R160x6:benzene_p_CH3OH_a_1.25
  reference_value: 0.211
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 41 benzene(p)...methanol(a) 1.65
  shortname: 41_benzene_p_CH3OH_a_1.65
  geometry: R160x6:benzene_p_CH3OH_a_1.65
  reference_value: 0.176
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 42 benzene(p)...methanol(p) 1.00
  shortname: 42_benzene_p_CH3OH_p_1.00
  geometry: R160x6:benzene_p_CH3OH_p_1.00
  reference_value: 4.916
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 42 benzene(p)...methanol(p) 1.05
  shortname: 42_benzene_p_CH3OH_p_1.05
  geometry: R160x6:benzene_p_CH3OH_p_1.05
  reference_value: 3.144
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 42 benzene(p)...methanol(p) 1.10
  shortname: 42_benzene_p_CH3OH_p_1.10
  geometry: R160x6:benzene_p_CH3OH_p_1.10
  reference_value: 1.884
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 42 benzene(p)...methanol(p) 1.15
  shortname: 42_benzene_p_CH3OH_p_1.15
  geometry: R160x6:benzene_p_CH3OH_p_1.15
  reference_value: 1.003
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 42 benzene(p)...methanol(p) 1.25
  shortname: 42_benzene_p_CH3OH_p_1.25
  geometry: R160x6:benzene_p_CH3OH_p_1.25
  reference_value: 0.008
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 42 benzene(p)...methanol(p) 1.65
  shortname: 42_benzene_p_CH3OH_p_1.65
  geometry: R160x6:benzene_p_CH3OH_p_1.65
  reference_value: -0.372
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 43 benzene(p)...pyridine(a) 1.00
  shortname: 43_benzene_p_pyridine_a_1.00
  geometry: R160x6:benzene_p_pyridine_a_1.00
  reference_value: 5.243
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 43 benzene(p)...pyridine(a) 1.05
  shortname: 43_benzene_p_pyridine_a_1.05
  geometry: R160x6:benzene_p_pyridine_a_1.05
  reference_value: 2.933
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 43 benzene(p)...pyridine(a) 1.10
  shortname: 43_benzene_p_pyridine_a_1.10
  geometry: R160x6:benzene_p_pyridine_a_1.10
  reference_value: 1.462
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 43 benzene(p)...pyridine(a) 1.15
  shortname: 43_benzene_p_pyridine_a_1.15
  geometry: R160x6:benzene_p_pyridine_a_1.15
  reference_value: 0.562
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 43 benzene(p)...pyridine(a) 1.25
  shortname: 43_benzene_p_pyridine_a_1.25
  geometry: R160x6:benzene_p_pyridine_a_1.25
  reference_value: -0.231
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 43 benzene(p)...pyridine(a) 1.65
  shortname: 43_benzene_p_pyridine_a_1.65
  geometry: R160x6:benzene_p_pyridine_a_1.65
  reference_value: -0.044
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 44 benzene(p)...water(a) 1.00
  shortname: 44_benzene_p_water_a_1.00
  geometry: R160x6:benzene_p_water_a_1.00
  reference_value: 4.496
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 44 benzene(p)...water(a) 1.05
  shortname: 44_benzene_p_water_a_1.05
  geometry: R160x6:benzene_p_water_a_1.05
  reference_value: 2.758
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 44 benzene(p)...water(a) 1.10
  shortname: 44_benzene_p_water_a_1.10
  geometry: R160x6:benzene_p_water_a_1.10
  reference_value: 1.667
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 44 benzene(p)...water(a) 1.15
  shortname: 44_benzene_p_water_a_1.15
  geometry: R160x6:benzene_p_water_a_1.15
  reference_value: 1.001
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 44 benzene(p)...water(a) 1.25
  shortname: 44_benzene_p_water_a_1.25
  geometry: R160x6:benzene_p_water_a_1.25
  reference_value: 0.391
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 44 benzene(p)...water(a) 1.65
  shortname: 44_benzene_p_water_a_1.65
  geometry: R160x6:benzene_p_water_a_1.65
  reference_value: 0.265
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 45 benzene(p)...water(l) 1.00
  shortname: 45_benzene_p_water_l_1.00
  geometry: R160x6:benzene_p_water_l_1.00
  reference_value: 5.661
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 45 benzene(p)...water(l) 1.05
  shortname: 45_benzene_p_water_l_1.05
  geometry: R160x6:benzene_p_water_l_1.05
  reference_value: 3.114
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 45 benzene(p)...water(l) 1.10
  shortname: 45_benzene_p_water_l_1.10
  geometry: R160x6:benzene_p_water_l_1.10
  reference_value: 1.279
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 45 benzene(p)...water(l) 1.15
  shortname: 45_benzene_p_water_l_1.15
  geometry: R160x6:benzene_p_water_l_1.15
  reference_value: -0.018
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 45 benzene(p)...water(l) 1.25
  shortname: 45_benzene_p_water_l_1.25
  geometry: R160x6:benzene_p_water_l_1.25
  reference_value: -1.504
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 45 benzene(p)...water(l) 1.65
  shortname: 45_benzene_p_water_l_1.65
  geometry: R160x6:benzene_p_water_l_1.65
  reference_value: -1.858
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 46 benzene(p)...water(p) 1.00
  shortname: 46_benzene_p_water_p_1.00
  geometry: R160x6:benzene_p_water_p_1.00
  reference_value: 4.972
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 46 benzene(p)...water(p) 1.05
  shortname: 46_benzene_p_water_p_1.05
  geometry: R160x6:benzene_p_water_p_1.05
  reference_value: 3.186
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 46 benzene(p)...water(p) 1.10
  shortname: 46_benzene_p_water_p_1.10
  geometry: R160x6:benzene_p_water_p_1.10
  reference_value: 2.037
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 46 benzene(p)...water(p) 1.15
  shortname: 46_benzene_p_water_p_1.15
  geometry: R160x6:benzene_p_water_p_1.15
  reference_value: 1.311
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 46 benzene(p)...water(p) 1.25
  shortname: 46_benzene_p_water_p_1.25
  geometry: R160x6:benzene_p_water_p_1.25
  reference_value: 0.591
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 46 benzene(p)...water(p) 1.65
  shortname: 46_benzene_p_water_p_1.65
  geometry: R160x6:benzene_p_water_p_1.65
  reference_value: 0.239
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 47 CO(a)...acetylene(a) 1.00
  shortname: 47_CO_a_C2H2_a_1.00
  geometry: R160x6:CO_a_C2H2_a_1.00
  reference_value: 4.665
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 47 CO(a)...acetylene(a) 1.05
  shortname: 47_CO_a_C2H2_a_1.05
  geometry: R160x6:CO_a_C2H2_a_1.05
  reference_value: 2.708
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 47 CO(a)...acetylene(a) 1.10
  shortname: 47_CO_a_C2H2_a_1.10
  geometry: R160x6:CO_a_C2H2_a_1.10
  reference_value: 1.341
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 47 CO(a)...acetylene(a) 1.15
  shortname: 47_CO_a_C2H2_a_1.15
  geometry: R160x6:CO_a_C2H2_a_1.15
  reference_value: 0.407
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 47 CO(a)...acetylene(a) 1.25
  shortname: 47_CO_a_C2H2_a_1.25
  geometry: R160x6:CO_a_C2H2_a_1.25
  reference_value: -0.607
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 47 CO(a)...acetylene(a) 1.65
  shortname: 47_CO_a_C2H2_a_1.65
  geometry: R160x6:CO_a_C2H2_a_1.65
  reference_value: -0.800
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 48 CO(a)...acetylene(p) 1.00
  shortname: 48_CO_a_C2H2_p_1.00
  geometry: R160x6:CO_a_C2H2_p_1.00
  reference_value: 4.446
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 48 CO(a)...acetylene(p) 1.05
  shortname: 48_CO_a_C2H2_p_1.05
  geometry: R160x6:CO_a_C2H2_p_1.05
  reference_value: 2.736
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 48 CO(a)...acetylene(p) 1.10
  shortname: 48_CO_a_C2H2_p_1.10
  geometry: R160x6:CO_a_C2H2_p_1.10
  reference_value: 1.655
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 48 CO(a)...acetylene(p) 1.15
  shortname: 48_CO_a_C2H2_p_1.15
  geometry: R160x6:CO_a_C2H2_p_1.15
  reference_value: 0.981
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 48 CO(a)...acetylene(p) 1.25
  shortname: 48_CO_a_C2H2_p_1.25
  geometry: R160x6:CO_a_C2H2_p_1.25
  reference_value: 0.321
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 48 CO(a)...acetylene(p) 1.65
  shortname: 48_CO_a_C2H2_p_1.65
  geometry: R160x6:CO_a_C2H2_p_1.65
  reference_value: 0.018
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 49 CO(a)...ammonia(a) 1.00
  shortname: 49_CO_a_NH3_a_1.00
  geometry: R160x6:CO_a_NH3_a_1.00
  reference_value: 4.829
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 49 CO(a)...ammonia(a) 1.05
  shortname: 49_CO_a_NH3_a_1.05
  geometry: R160x6:CO_a_NH3_a_1.05
  reference_value: 2.937
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 49 CO(a)...ammonia(a) 1.10
  shortname: 49_CO_a_NH3_a_1.10
  geometry: R160x6:CO_a_NH3_a_1.10
  reference_value: 1.602
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 49 CO(a)...ammonia(a) 1.15
  shortname: 49_CO_a_NH3_a_1.15
  geometry: R160x6:CO_a_NH3_a_1.15
  reference_value: 0.678
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 49 CO(a)...ammonia(a) 1.25
  shortname: 49_CO_a_NH3_a_1.25
  geometry: R160x6:CO_a_NH3_a_1.25
  reference_value: -0.354
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 49 CO(a)...ammonia(a) 1.65
  shortname: 49_CO_a_NH3_a_1.65
  geometry: R160x6:CO_a_NH3_a_1.65
  reference_value: -0.687
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 50 CO(a)...ammonia(l) 1.00
  shortname: 50_CO_a_NH3_l_1.00
  geometry: R160x6:CO_a_NH3_l_1.00
  reference_value: 4.824
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 50 CO(a)...ammonia(l) 1.05
  shortname: 50_CO_a_NH3_l_1.05
  geometry: R160x6:CO_a_NH3_l_1.05
  reference_value: 2.933
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 50 CO(a)...ammonia(l) 1.10
  shortname: 50_CO_a_NH3_l_1.10
  geometry: R160x6:CO_a_NH3_l_1.10
  reference_value: 1.599
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 50 CO(a)...ammonia(l) 1.15
  shortname: 50_CO_a_NH3_l_1.15
  geometry: R160x6:CO_a_NH3_l_1.15
  reference_value: 0.676
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 50 CO(a)...ammonia(l) 1.25
  shortname: 50_CO_a_NH3_l_1.25
  geometry: R160x6:CO_a_NH3_l_1.25
  reference_value: -0.355
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 50 CO(a)...ammonia(l) 1.65
  shortname: 50_CO_a_NH3_l_1.65
  geometry: R160x6:CO_a_NH3_l_1.65
  reference_value: -0.688
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 51 CO(a)...benzene(p) 1.00
  shortname: 51_CO_a_benzene_p_1.00
  geometry: R160x6:CO_a_benzene_p_1.00
  reference_value: 4.819
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 51 CO(a)...benzene(p) 1.05
  shortname: 51_CO_a_benzene_p_1.05
  geometry: R160x6:CO_a_benzene_p_1.05
  reference_value: 2.708
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 51 CO(a)...benzene(p) 1.10
  shortname: 51_CO_a_benzene_p_1.10
  geometry: R160x6:CO_a_benzene_p_1.10
  reference_value: 1.369
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 51 CO(a)...benzene(p) 1.15
  shortname: 51_CO_a_benzene_p_1.15
  geometry: R160x6:CO_a_benzene_p_1.15
  reference_value: 0.546
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 51 CO(a)...benzene(p) 1.25
  shortname: 51_CO_a_benzene_p_1.25
  geometry: R160x6:CO_a_benzene_p_1.25
  reference_value: -0.200
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 51 CO(a)...benzene(p) 1.65
  shortname: 51_CO_a_benzene_p_1.65
  geometry: R160x6:CO_a_benzene_p_1.65
  reference_value: -0.177
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 52 CO(a)...CO(a) 1.00
  shortname: 52_CO_a_CO_a_1.00
  geometry: R160x6:CO_a_CO_a_1.00
  reference_value: 4.536
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 52 CO(a)...CO(a) 1.05
  shortname: 52_CO_a_CO_a_1.05
  geometry: R160x6:CO_a_CO_a_1.05
  reference_value: 2.820
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 52 CO(a)...CO(a) 1.10
  shortname: 52_CO_a_CO_a_1.10
  geometry: R160x6:CO_a_CO_a_1.10
  reference_value: 1.735
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 52 CO(a)...CO(a) 1.15
  shortname: 52_CO_a_CO_a_1.15
  geometry: R160x6:CO_a_CO_a_1.15
  reference_value: 1.059
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 52 CO(a)...CO(a) 1.25
  shortname: 52_CO_a_CO_a_1.25
  geometry: R160x6:CO_a_CO_a_1.25
  reference_value: 0.388
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 52 CO(a)...CO(a) 1.65
  shortname: 52_CO_a_CO_a_1.65
  geometry: R160x6:CO_a_CO_a_1.65
  reference_value: 0.035
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 53 CO(a)...ethylene(a) 1.00
  shortname: 53_CO_a_C2H4_a_1.00
  geometry: R160x6:CO_a_C2H4_a_1.00
  reference_value: 4.949
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 53 CO(a)...ethylene(a) 1.05
  shortname: 53_CO_a_C2H4_a_1.05
  geometry: R160x6:CO_a_C2H4_a_1.05
  reference_value: 3.159
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 53 CO(a)...ethylene(a) 1.10
  shortname: 53_CO_a_C2H4_a_1.10
  geometry: R160x6:CO_a_C2H4_a_1.10
  reference_value: 1.901
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 53 CO(a)...ethylene(a) 1.15
  shortname: 53_CO_a_C2H4_a_1.15
  geometry: R160x6:CO_a_C2H4_a_1.15
  reference_value: 1.030
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 53 CO(a)...ethylene(a) 1.25
  shortname: 53_CO_a_C2H4_a_1.25
  geometry: R160x6:CO_a_C2H4_a_1.25
  reference_value: 0.050
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 53 CO(a)...ethylene(a) 1.65
  shortname: 53_CO_a_C2H4_a_1.65
  geometry: R160x6:CO_a_C2H4_a_1.65
  reference_value: -0.401
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 54 CO(a)...ethylene(p) 1.00
  shortname: 54_CO_a_C2H4_p_1.00
  geometry: R160x6:CO_a_C2H4_p_1.00
  reference_value: 4.428
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 54 CO(a)...ethylene(p) 1.05
  shortname: 54_CO_a_C2H4_p_1.05
  geometry: R160x6:CO_a_C2H4_p_1.05
  reference_value: 2.730
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 54 CO(a)...ethylene(p) 1.10
  shortname: 54_CO_a_C2H4_p_1.10
  geometry: R160x6:CO_a_C2H4_p_1.10
  reference_value: 1.650
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 54 CO(a)...ethylene(p) 1.15
  shortname: 54_CO_a_C2H4_p_1.15
  geometry: R160x6:CO_a_C2H4_p_1.15
  reference_value: 0.973
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 54 CO(a)...ethylene(p) 1.25
  shortname: 54_CO_a_C2H4_p_1.25
  geometry: R160x6:CO_a_C2H4_p_1.25
  reference_value: 0.305
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 54 CO(a)...ethylene(p) 1.65
  shortname: 54_CO_a_C2H4_p_1.65
  geometry: R160x6:CO_a_C2H4_p_1.65
  reference_value: 0.001
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 55 CO(a)...formaldehyde_c(p) 1.00
  shortname: 55_CO_a_HCHO_c_p_1.00
  geometry: R160x6:CO_a_HCHO_c_p_1.00
  reference_value: 4.149
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 55 CO(a)...formaldehyde_c(p) 1.05
  shortname: 55_CO_a_HCHO_c_p_1.05
  geometry: R160x6:CO_a_HCHO_c_p_1.05
  reference_value: 2.218
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 55 CO(a)...formaldehyde_c(p) 1.10
  shortname: 55_CO_a_HCHO_c_p_1.10
  geometry: R160x6:CO_a_HCHO_c_p_1.10
  reference_value: 0.981
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 55 CO(a)...formaldehyde_c(p) 1.15
  shortname: 55_CO_a_HCHO_c_p_1.15
  geometry: R160x6:CO_a_HCHO_c_p_1.15
  reference_value: 0.219
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 55 CO(a)...formaldehyde_c(p) 1.25
  shortname: 55_CO_a_HCHO_c_p_1.25
  geometry: R160x6:CO_a_HCHO_c_p_1.25
  reference_value: -0.463
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 55 CO(a)...formaldehyde_c(p) 1.65
  shortname: 55_CO_a_HCHO_c_p_1.65
  geometry: R160x6:CO_a_HCHO_c_p_1.65
  reference_value: -0.331
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 56 CO(a)...formaldehyde(l) 1.00
  shortname: 56_CO_a_HCHO_l_1.00
  geometry: R160x6:CO_a_HCHO_l_1.00
  reference_value: 4.280
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 56 CO(a)...formaldehyde(l) 1.05
  shortname: 56_CO_a_HCHO_l_1.05
  geometry: R160x6:CO_a_HCHO_l_1.05
  reference_value: 2.721
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 56 CO(a)...formaldehyde(l) 1.10
  shortname: 56_CO_a_HCHO_l_1.10
  geometry: R160x6:CO_a_HCHO_l_1.10
  reference_value: 1.744
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 56 CO(a)...formaldehyde(l) 1.15
  shortname: 56_CO_a_HCHO_l_1.15
  geometry: R160x6:CO_a_HCHO_l_1.15
  reference_value: 1.139
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 56 CO(a)...formaldehyde(l) 1.25
  shortname: 56_CO_a_HCHO_l_1.25
  geometry: R160x6:CO_a_HCHO_l_1.25
  reference_value: 0.539
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 56 CO(a)...formaldehyde(l) 1.65
  shortname: 56_CO_a_HCHO_l_1.65
  geometry: R160x6:CO_a_HCHO_l_1.65
  reference_value: 0.171
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 57 CO(a)...formaldehyde(p) 1.00
  shortname: 57_CO_a_HCHO_p_1.00
  geometry: R160x6:CO_a_HCHO_p_1.00
  reference_value: 4.261
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 57 CO(a)...formaldehyde(p) 1.05
  shortname: 57_CO_a_HCHO_p_1.05
  geometry: R160x6:CO_a_HCHO_p_1.05
  reference_value: 2.519
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 57 CO(a)...formaldehyde(p) 1.10
  shortname: 57_CO_a_HCHO_p_1.10
  geometry: R160x6:CO_a_HCHO_p_1.10
  reference_value: 1.422
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 57 CO(a)...formaldehyde(p) 1.15
  shortname: 57_CO_a_HCHO_p_1.15
  geometry: R160x6:CO_a_HCHO_p_1.15
  reference_value: 0.746
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 57 CO(a)...formaldehyde(p) 1.25
  shortname: 57_CO_a_HCHO_p_1.25
  geometry: R160x6:CO_a_HCHO_p_1.25
  reference_value: 0.106
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 57 CO(a)...formaldehyde(p) 1.65
  shortname: 57_CO_a_HCHO_p_1.65
  geometry: R160x6:CO_a_HCHO_p_1.65
  reference_value: -0.071
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 58 CO(a)...H2(a) 1.00
  shortname: 58_CO_a_H2_a_1.00
  geometry: R160x6:CO_a_H2_a_1.00
  reference_value: 4.861
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 58 CO(a)...H2(a) 1.05
  shortname: 58_CO_a_H2_a_1.05
  geometry: R160x6:CO_a_H2_a_1.05
  reference_value: 3.222
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 58 CO(a)...H2(a) 1.10
  shortname: 58_CO_a_H2_a_1.10
  geometry: R160x6:CO_a_H2_a_1.10
  reference_value: 2.062
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 58 CO(a)...H2(a) 1.15
  shortname: 58_CO_a_H2_a_1.15
  geometry: R160x6:CO_a_H2_a_1.15
  reference_value: 1.252
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 58 CO(a)...H2(a) 1.25
  shortname: 58_CO_a_H2_a_1.25
  geometry: R160x6:CO_a_H2_a_1.25
  reference_value: 0.323
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 58 CO(a)...H2(a) 1.65
  shortname: 58_CO_a_H2_a_1.65
  geometry: R160x6:CO_a_H2_a_1.65
  reference_value: -0.224
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 59 CO(a)...methane(l) 1.00
  shortname: 59_CO_a_CH4_l_1.00
  geometry: R160x6:CO_a_CH4_l_1.00
  reference_value: 4.896
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 59 CO(a)...methane(l) 1.05
  shortname: 59_CO_a_CH4_l_1.05
  geometry: R160x6:CO_a_CH4_l_1.05
  reference_value: 3.198
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 59 CO(a)...methane(l) 1.10
  shortname: 59_CO_a_CH4_l_1.10
  geometry: R160x6:CO_a_CH4_l_1.10
  reference_value: 2.004
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 59 CO(a)...methane(l) 1.15
  shortname: 59_CO_a_CH4_l_1.15
  geometry: R160x6:CO_a_CH4_l_1.15
  reference_value: 1.175
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 59 CO(a)...methane(l) 1.25
  shortname: 59_CO_a_CH4_l_1.25
  geometry: R160x6:CO_a_CH4_l_1.25
  reference_value: 0.234
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 59 CO(a)...methane(l) 1.65
  shortname: 59_CO_a_CH4_l_1.65
  geometry: R160x6:CO_a_CH4_l_1.65
  reference_value: -0.271
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 60 CO(a)...methanol(a) 1.00
  shortname: 60_CO_a_CH3OH_a_1.00
  geometry: R160x6:CO_a_CH3OH_a_1.00
  reference_value: 4.479
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 60 CO(a)...methanol(a) 1.05
  shortname: 60_CO_a_CH3OH_a_1.05
  geometry: R160x6:CO_a_CH3OH_a_1.05
  reference_value: 2.930
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 60 CO(a)...methanol(a) 1.10
  shortname: 60_CO_a_CH3OH_a_1.10
  geometry: R160x6:CO_a_CH3OH_a_1.10
  reference_value: 1.940
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 60 CO(a)...methanol(a) 1.15
  shortname: 60_CO_a_CH3OH_a_1.15
  geometry: R160x6:CO_a_CH3OH_a_1.15
  reference_value: 1.311
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 60 CO(a)...methanol(a) 1.25
  shortname: 60_CO_a_CH3OH_a_1.25
  geometry: R160x6:CO_a_CH3OH_a_1.25
  reference_value: 0.660
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 60 CO(a)...methanol(a) 1.65
  shortname: 60_CO_a_CH3OH_a_1.65
  geometry: R160x6:CO_a_CH3OH_a_1.65
  reference_value: 0.194
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 61 CO(a)...methanol(p) 1.00
  shortname: 61_CO_a_CH3OH_p_1.00
  geometry: R160x6:CO_a_CH3OH_p_1.00
  reference_value: 4.799
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 61 CO(a)...methanol(p) 1.05
  shortname: 61_CO_a_CH3OH_p_1.05
  geometry: R160x6:CO_a_CH3OH_p_1.05
  reference_value: 3.042
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 61 CO(a)...methanol(p) 1.10
  shortname: 61_CO_a_CH3OH_p_1.10
  geometry: R160x6:CO_a_CH3OH_p_1.10
  reference_value: 1.879
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 61 CO(a)...methanol(p) 1.15
  shortname: 61_CO_a_CH3OH_p_1.15
  geometry: R160x6:CO_a_CH3OH_p_1.15
  reference_value: 1.119
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 61 CO(a)...methanol(p) 1.25
  shortname: 61_CO_a_CH3OH_p_1.25
  geometry: R160x6:CO_a_CH3OH_p_1.25
  reference_value: 0.323
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 61 CO(a)...methanol(p) 1.65
  shortname: 61_CO_a_CH3OH_p_1.65
  geometry: R160x6:CO_a_CH3OH_p_1.65
  reference_value: -0.058
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 62 CO(a)...N2(a) 1.00
  shortname: 62_CO_a_N2_a_1.00
  geometry: R160x6:CO_a_N2_a_1.00
  reference_value: 4.594
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 62 CO(a)...N2(a) 1.05
  shortname: 62_CO_a_N2_a_1.05
  geometry: R160x6:CO_a_N2_a_1.05
  reference_value: 2.791
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 62 CO(a)...N2(a) 1.10
  shortname: 62_CO_a_N2_a_1.10
  geometry: R160x6:CO_a_N2_a_1.10
  reference_value: 1.662
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 62 CO(a)...N2(a) 1.15
  shortname: 62_CO_a_N2_a_1.15
  geometry: R160x6:CO_a_N2_a_1.15
  reference_value: 0.965
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 62 CO(a)...N2(a) 1.25
  shortname: 62_CO_a_N2_a_1.25
  geometry: R160x6:CO_a_N2_a_1.25
  reference_value: 0.291
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 62 CO(a)...N2(a) 1.65
  shortname: 62_CO_a_N2_a_1.65
  geometry: R160x6:CO_a_N2_a_1.65
  reference_value: -0.011
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 63 CO(a)...pyridine(a) 1.00
  shortname: 63_CO_a_pyridine_a_1.00
  geometry: R160x6:CO_a_pyridine_a_1.00
  reference_value: 4.619
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 63 CO(a)...pyridine(a) 1.05
  shortname: 63_CO_a_pyridine_a_1.05
  geometry: R160x6:CO_a_pyridine_a_1.05
  reference_value: 3.052
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 63 CO(a)...pyridine(a) 1.10
  shortname: 63_CO_a_pyridine_a_1.10
  geometry: R160x6:CO_a_pyridine_a_1.10
  reference_value: 2.038
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 63 CO(a)...pyridine(a) 1.15
  shortname: 63_CO_a_pyridine_a_1.15
  geometry: R160x6:CO_a_pyridine_a_1.15
  reference_value: 1.384
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 63 CO(a)...pyridine(a) 1.25
  shortname: 63_CO_a_pyridine_a_1.25
  geometry: R160x6:CO_a_pyridine_a_1.25
  reference_value: 0.694
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 63 CO(a)...pyridine(a) 1.65
  shortname: 63_CO_a_pyridine_a_1.65
  geometry: R160x6:CO_a_pyridine_a_1.65
  reference_value: 0.177
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 64 CO(a)...pyridine(p) 1.00
  shortname: 64_CO_a_pyridine_p_1.00
  geometry: R160x6:CO_a_pyridine_p_1.00
  reference_value: 4.489
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 64 CO(a)...pyridine(p) 1.05
  shortname: 64_CO_a_pyridine_p_1.05
  geometry: R160x6:CO_a_pyridine_p_1.05
  reference_value: 2.414
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 64 CO(a)...pyridine(p) 1.10
  shortname: 64_CO_a_pyridine_p_1.10
  geometry: R160x6:CO_a_pyridine_p_1.10
  reference_value: 1.128
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 64 CO(a)...pyridine(p) 1.15
  shortname: 64_CO_a_pyridine_p_1.15
  geometry: R160x6:CO_a_pyridine_p_1.15
  reference_value: 0.359
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 64 CO(a)...pyridine(p) 1.25
  shortname: 64_CO_a_pyridine_p_1.25
  geometry: R160x6:CO_a_pyridine_p_1.25
  reference_value: -0.300
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 64 CO(a)...pyridine(p) 1.65
  shortname: 64_CO_a_pyridine_p_1.65
  geometry: R160x6:CO_a_pyridine_p_1.65
  reference_value: -0.173
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 65 CO(a)...water(a) 1.00
  shortname: 65_CO_a_water_a_1.00
  geometry: R160x6:CO_a_water_a_1.00
  reference_value: 4.424
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 65 CO(a)...water(a) 1.05
  shortname: 65_CO_a_water_a_1.05
  geometry: R160x6:CO_a_water_a_1.05
  reference_value: 2.920
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 65 CO(a)...water(a) 1.10
  shortname: 65_CO_a_water_a_1.10
  geometry: R160x6:CO_a_water_a_1.10
  reference_value: 1.960
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 65 CO(a)...water(a) 1.15
  shortname: 65_CO_a_water_a_1.15
  geometry: R160x6:CO_a_water_a_1.15
  reference_value: 1.349
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 65 CO(a)...water(a) 1.25
  shortname: 65_CO_a_water_a_1.25
  geometry: R160x6:CO_a_water_a_1.25
  reference_value: 0.712
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 65 CO(a)...water(a) 1.65
  shortname: 65_CO_a_water_a_1.65
  geometry: R160x6:CO_a_water_a_1.65
  reference_value: 0.221
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 66 CO(a)...water(l) 1.00
  shortname: 66_CO_a_water_l_1.00
  geometry: R160x6:CO_a_water_l_1.00
  reference_value: 5.359
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 66 CO(a)...water(l) 1.05
  shortname: 66_CO_a_water_l_1.05
  geometry: R160x6:CO_a_water_l_1.05
  reference_value: 3.022
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 66 CO(a)...water(l) 1.10
  shortname: 66_CO_a_water_l_1.10
  geometry: R160x6:CO_a_water_l_1.10
  reference_value: 1.358
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 66 CO(a)...water(l) 1.15
  shortname: 66_CO_a_water_l_1.15
  geometry: R160x6:CO_a_water_l_1.15
  reference_value: 0.197
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 66 CO(a)...water(l) 1.25
  shortname: 66_CO_a_water_l_1.25
  geometry: R160x6:CO_a_water_l_1.25
  reference_value: -1.107
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 66 CO(a)...water(l) 1.65
  shortname: 66_CO_a_water_l_1.65
  geometry: R160x6:CO_a_water_l_1.65
  reference_value: -1.369
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 67 CO(a)...water(p) 1.00
  shortname: 67_CO_a_water_p_1.00
  geometry: R160x6:CO_a_water_p_1.00
  reference_value: 4.852
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 67 CO(a)...water(p) 1.05
  shortname: 67_CO_a_water_p_1.05
  geometry: R160x6:CO_a_water_p_1.05
  reference_value: 3.160
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 67 CO(a)...water(p) 1.10
  shortname: 67_CO_a_water_p_1.10
  geometry: R160x6:CO_a_water_p_1.10
  reference_value: 2.061
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 67 CO(a)...water(p) 1.15
  shortname: 67_CO_a_water_p_1.15
  geometry: R160x6:CO_a_water_p_1.15
  reference_value: 1.351
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 67 CO(a)...water(p) 1.25
  shortname: 67_CO_a_water_p_1.25
  geometry: R160x6:CO_a_water_p_1.25
  reference_value: 0.602
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 67 CO(a)...water(p) 1.65
  shortname: 67_CO_a_water_p_1.65
  geometry: R160x6:CO_a_water_p_1.65
  reference_value: 0.085
  group: C-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 68 ethylene(a)...ethylene(a) 1.00
  shortname: 68_C2H4_a_C2H4_a_1.00
  geometry: R160x6:C2H4_a_C2H4_a_1.00
  reference_value: 5.544
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 68 ethylene(a)...ethylene(a) 1.05
  shortname: 68_C2H4_a_C2H4_a_1.05
  geometry: R160x6:C2H4_a_C2H4_a_1.05
  reference_value: 4.180
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 68 ethylene(a)...ethylene(a) 1.10
  shortname: 68_C2H4_a_C2H4_a_1.10
  geometry: R160x6:C2H4_a_C2H4_a_1.10
  reference_value: 3.121
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 68 ethylene(a)...ethylene(a) 1.15
  shortname: 68_C2H4_a_C2H4_a_1.15
  geometry: R160x6:C2H4_a_C2H4_a_1.15
  reference_value: 2.300
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 68 ethylene(a)...ethylene(a) 1.25
  shortname: 68_C2H4_a_C2H4_a_1.25
  geometry: R160x6:C2H4_a_C2H4_a_1.25
  reference_value: 1.183
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 68 ethylene(a)...ethylene(a) 1.65
  shortname: 68_C2H4_a_C2H4_a_1.65
  geometry: R160x6:C2H4_a_C2H4_a_1.65
  reference_value: -0.117
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 69 ethylene(a)...formaldehyde_c(p) 1.00
  shortname: 69_C2H4_a_HCHO_c_p_1.00
  geometry: R160x6:C2H4_a_HCHO_c_p_1.00
  reference_value: 4.898
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 69 ethylene(a)...formaldehyde_c(p) 1.05
  shortname: 69_C2H4_a_HCHO_c_p_1.05
  geometry: R160x6:C2H4_a_HCHO_c_p_1.05
  reference_value: 3.287
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 69 ethylene(a)...formaldehyde_c(p) 1.10
  shortname: 69_C2H4_a_HCHO_c_p_1.10
  geometry: R160x6:C2H4_a_HCHO_c_p_1.10
  reference_value: 2.132
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 69 ethylene(a)...formaldehyde_c(p) 1.15
  shortname: 69_C2H4_a_HCHO_c_p_1.15
  geometry: R160x6:C2H4_a_HCHO_c_p_1.15
  reference_value: 1.314
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 69 ethylene(a)...formaldehyde_c(p) 1.25
  shortname: 69_C2H4_a_HCHO_c_p_1.25
  geometry: R160x6:C2H4_a_HCHO_c_p_1.25
  reference_value: 0.356
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 69 ethylene(a)...formaldehyde_c(p) 1.65
  shortname: 69_C2H4_a_HCHO_c_p_1.65
  geometry: R160x6:C2H4_a_HCHO_c_p_1.65
  reference_value: -0.236
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 70 ethylene(a)...methane(l) 1.00
  shortname: 70_C2H4_a_CH4_l_1.00
  geometry: R160x6:C2H4_a_CH4_l_1.00
  reference_value: 5.473
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 70 ethylene(a)...methane(l) 1.05
  shortname: 70_C2H4_a_CH4_l_1.05
  geometry: R160x6:C2H4_a_CH4_l_1.05
  reference_value: 4.113
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 70 ethylene(a)...methane(l) 1.10
  shortname: 70_C2H4_a_CH4_l_1.10
  geometry: R160x6:C2H4_a_CH4_l_1.10
  reference_value: 3.056
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 70 ethylene(a)...methane(l) 1.15
  shortname: 70_C2H4_a_CH4_l_1.15
  geometry: R160x6:C2H4_a_CH4_l_1.15
  reference_value: 2.237
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 70 ethylene(a)...methane(l) 1.25
  shortname: 70_C2H4_a_CH4_l_1.25
  geometry: R160x6:C2H4_a_CH4_l_1.25
  reference_value: 1.123
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 70 ethylene(a)...methane(l) 1.65
  shortname: 70_C2H4_a_CH4_l_1.65
  geometry: R160x6:C2H4_a_CH4_l_1.65
  reference_value: -0.162
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 71 ethylene(a)...water(l) 1.00
  shortname: 71_C2H4_a_water_l_1.00
  geometry: R160x6:C2H4_a_water_l_1.00
  reference_value: 5.811
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 71 ethylene(a)...water(l) 1.05
  shortname: 71_C2H4_a_water_l_1.05
  geometry: R160x6:C2H4_a_water_l_1.05
  reference_value: 4.524
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 71 ethylene(a)...water(l) 1.10
  shortname: 71_C2H4_a_water_l_1.10
  geometry: R160x6:C2H4_a_water_l_1.10
  reference_value: 3.523
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 71 ethylene(a)...water(l) 1.15
  shortname: 71_C2H4_a_water_l_1.15
  geometry: R160x6:C2H4_a_water_l_1.15
  reference_value: 2.746
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 71 ethylene(a)...water(l) 1.25
  shortname: 71_C2H4_a_water_l_1.25
  geometry: R160x6:C2H4_a_water_l_1.25
  reference_value: 1.675
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 71 ethylene(a)...water(l) 1.65
  shortname: 71_C2H4_a_water_l_1.65
  geometry: R160x6:C2H4_a_water_l_1.65
  reference_value: 0.292
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 72 ethylene(p)...benzene(p) 1.00
  shortname: 72_C2H4_p_benzene_p_1.00
  geometry: R160x6:C2H4_p_benzene_p_1.00
  reference_value: 4.123
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 72 ethylene(p)...benzene(p) 1.05
  shortname: 72_C2H4_p_benzene_p_1.05
  geometry: R160x6:C2H4_p_benzene_p_1.05
  reference_value: 1.820
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 72 ethylene(p)...benzene(p) 1.10
  shortname: 72_C2H4_p_benzene_p_1.10
  geometry: R160x6:C2H4_p_benzene_p_1.10
  reference_value: 0.450
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 72 ethylene(p)...benzene(p) 1.15
  shortname: 72_C2H4_p_benzene_p_1.15
  geometry: R160x6:C2H4_p_benzene_p_1.15
  reference_value: -0.321
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 72 ethylene(p)...benzene(p) 1.25
  shortname: 72_C2H4_p_benzene_p_1.25
  geometry: R160x6:C2H4_p_benzene_p_1.25
  reference_value: -0.877
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 72 ethylene(p)...benzene(p) 1.65
  shortname: 72_C2H4_p_benzene_p_1.65
  geometry: R160x6:C2H4_p_benzene_p_1.65
  reference_value: -0.328
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 73 ethylene(p)...ethylene(a) 1.00
  shortname: 73_C2H4_p_C2H4_a_1.00
  geometry: R160x6:C2H4_p_C2H4_a_1.00
  reference_value: 4.232
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 73 ethylene(p)...ethylene(a) 1.05
  shortname: 73_C2H4_p_C2H4_a_1.05
  geometry: R160x6:C2H4_p_C2H4_a_1.05
  reference_value: 2.518
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 73 ethylene(p)...ethylene(a) 1.10
  shortname: 73_C2H4_p_C2H4_a_1.10
  geometry: R160x6:C2H4_p_C2H4_a_1.10
  reference_value: 1.322
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 73 ethylene(p)...ethylene(a) 1.15
  shortname: 73_C2H4_p_C2H4_a_1.15
  geometry: R160x6:C2H4_p_C2H4_a_1.15
  reference_value: 0.504
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 73 ethylene(p)...ethylene(a) 1.25
  shortname: 73_C2H4_p_C2H4_a_1.25
  geometry: R160x6:C2H4_p_C2H4_a_1.25
  reference_value: -0.389
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 73 ethylene(p)...ethylene(a) 1.65
  shortname: 73_C2H4_p_C2H4_a_1.65
  geometry: R160x6:C2H4_p_C2H4_a_1.65
  reference_value: -0.601
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 74 ethylene(p)...ethylene(p) 1.00
  shortname: 74_C2H4_p_C2H4_p_1.00
  geometry: R160x6:C2H4_p_C2H4_p_1.00
  reference_value: 4.545
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 74 ethylene(p)...ethylene(p) 1.05
  shortname: 74_C2H4_p_C2H4_p_1.05
  geometry: R160x6:C2H4_p_C2H4_p_1.05
  reference_value: 2.668
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 74 ethylene(p)...ethylene(p) 1.10
  shortname: 74_C2H4_p_C2H4_p_1.10
  geometry: R160x6:C2H4_p_C2H4_p_1.10
  reference_value: 1.501
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 74 ethylene(p)...ethylene(p) 1.15
  shortname: 74_C2H4_p_C2H4_p_1.15
  geometry: R160x6:C2H4_p_C2H4_p_1.15
  reference_value: 0.789
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 74 ethylene(p)...ethylene(p) 1.25
  shortname: 74_C2H4_p_C2H4_p_1.25
  geometry: R160x6:C2H4_p_C2H4_p_1.25
  reference_value: 0.125
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 74 ethylene(p)...ethylene(p) 1.65
  shortname: 74_C2H4_p_C2H4_p_1.65
  geometry: R160x6:C2H4_p_C2H4_p_1.65
  reference_value: -0.044
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 75 ethylene(p)...methane(l) 1.00
  shortname: 75_C2H4_p_CH4_l_1.00
  geometry: R160x6:C2H4_p_CH4_l_1.00
  reference_value: 4.214
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 75 ethylene(p)...methane(l) 1.05
  shortname: 75_C2H4_p_CH4_l_1.05
  geometry: R160x6:C2H4_p_CH4_l_1.05
  reference_value: 2.614
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 75 ethylene(p)...methane(l) 1.10
  shortname: 75_C2H4_p_CH4_l_1.10
  geometry: R160x6:C2H4_p_CH4_l_1.10
  reference_value: 1.498
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 75 ethylene(p)...methane(l) 1.15
  shortname: 75_C2H4_p_CH4_l_1.15
  geometry: R160x6:C2H4_p_CH4_l_1.15
  reference_value: 0.733
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 75 ethylene(p)...methane(l) 1.25
  shortname: 75_C2H4_p_CH4_l_1.25
  geometry: R160x6:C2H4_p_CH4_l_1.25
  reference_value: -0.111
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 75 ethylene(p)...methane(l) 1.65
  shortname: 75_C2H4_p_CH4_l_1.65
  geometry: R160x6:C2H4_p_CH4_l_1.65
  reference_value: -0.407
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 76 ethylene(p)...water(l) 1.00
  shortname: 76_C2H4_p_water_l_1.00
  geometry: R160x6:C2H4_p_water_l_1.00
  reference_value: 5.640
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 76 ethylene(p)...water(l) 1.05
  shortname: 76_C2H4_p_water_l_1.05
  geometry: R160x6:C2H4_p_water_l_1.05
  reference_value: 3.037
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 76 ethylene(p)...water(l) 1.10
  shortname: 76_C2H4_p_water_l_1.10
  geometry: R160x6:C2H4_p_water_l_1.10
  reference_value: 1.151
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 76 ethylene(p)...water(l) 1.15
  shortname: 76_C2H4_p_water_l_1.15
  geometry: R160x6:C2H4_p_water_l_1.15
  reference_value: -0.188
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 76 ethylene(p)...water(l) 1.25
  shortname: 76_C2H4_p_water_l_1.25
  geometry: R160x6:C2H4_p_water_l_1.25
  reference_value: -1.725
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 76 ethylene(p)...water(l) 1.65
  shortname: 76_C2H4_p_water_l_1.65
  geometry: R160x6:C2H4_p_water_l_1.65
  reference_value: -2.003
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 77 formaldehyde_c(p)...benzene(p) 1.00
  shortname: 77_HCHO_c_p_benzene_p_1.00
  geometry: R160x6:HCHO_c_p_benzene_p_1.00
  reference_value: 4.967
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 77 formaldehyde_c(p)...benzene(p) 1.05
  shortname: 77_HCHO_c_p_benzene_p_1.05
  geometry: R160x6:HCHO_c_p_benzene_p_1.05
  reference_value: 1.778
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 77 formaldehyde_c(p)...benzene(p) 1.10
  shortname: 77_HCHO_c_p_benzene_p_1.10
  geometry: R160x6:HCHO_c_p_benzene_p_1.10
  reference_value: -0.240
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 77 formaldehyde_c(p)...benzene(p) 1.15
  shortname: 77_HCHO_c_p_benzene_p_1.15
  geometry: R160x6:HCHO_c_p_benzene_p_1.15
  reference_value: -1.455
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 77 formaldehyde_c(p)...benzene(p) 1.25
  shortname: 77_HCHO_c_p_benzene_p_1.25
  geometry: R160x6:HCHO_c_p_benzene_p_1.25
  reference_value: -2.443
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 77 formaldehyde_c(p)...benzene(p) 1.65
  shortname: 77_HCHO_c_p_benzene_p_1.65
  geometry: R160x6:HCHO_c_p_benzene_p_1.65
  reference_value: -1.432
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 78 formaldehyde_c(p)...ethylene(p) 1.00
  shortname: 78_HCHO_c_p_C2H4_p_1.00
  geometry: R160x6:HCHO_c_p_C2H4_p_1.00
  reference_value: 5.152
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 78 formaldehyde_c(p)...ethylene(p) 1.05
  shortname: 78_HCHO_c_p_C2H4_p_1.05
  geometry: R160x6:HCHO_c_p_C2H4_p_1.05
  reference_value: 2.677
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 78 formaldehyde_c(p)...ethylene(p) 1.10
  shortname: 78_HCHO_c_p_C2H4_p_1.10
  geometry: R160x6:HCHO_c_p_C2H4_p_1.10
  reference_value: 1.068
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 78 formaldehyde_c(p)...ethylene(p) 1.15
  shortname: 78_HCHO_c_p_C2H4_p_1.15
  geometry: R160x6:HCHO_c_p_C2H4_p_1.15
  reference_value: 0.060
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 78 formaldehyde_c(p)...ethylene(p) 1.25
  shortname: 78_HCHO_c_p_C2H4_p_1.25
  geometry: R160x6:HCHO_c_p_C2H4_p_1.25
  reference_value: -0.867
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 78 formaldehyde_c(p)...ethylene(p) 1.65
  shortname: 78_HCHO_c_p_C2H4_p_1.65
  geometry: R160x6:HCHO_c_p_C2H4_p_1.65
  reference_value: -0.609
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 79 formaldehyde_c(p)...formaldehyde_c(p) 1.00
  shortname: 79_HCHO_c_p_HCHO_c_p_1.00
  geometry: R160x6:HCHO_c_p_HCHO_c_p_1.00
  reference_value: 3.519
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 79 formaldehyde_c(p)...formaldehyde_c(p) 1.05
  shortname: 79_HCHO_c_p_HCHO_c_p_1.05
  geometry: R160x6:HCHO_c_p_HCHO_c_p_1.05
  reference_value: 1.237
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 79 formaldehyde_c(p)...formaldehyde_c(p) 1.10
  shortname: 79_HCHO_c_p_HCHO_c_p_1.10
  geometry: R160x6:HCHO_c_p_HCHO_c_p_1.10
  reference_value: -0.194
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 79 formaldehyde_c(p)...formaldehyde_c(p) 1.15
  shortname: 79_HCHO_c_p_HCHO_c_p_1.15
  geometry: R160x6:HCHO_c_p_HCHO_c_p_1.15
  reference_value: -1.048
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 79 formaldehyde_c(p)...formaldehyde_c(p) 1.25
  shortname: 79_HCHO_c_p_HCHO_c_p_1.25
  geometry: R160x6:HCHO_c_p_HCHO_c_p_1.25
  reference_value: -1.745
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 79 formaldehyde_c(p)...formaldehyde_c(p) 1.65
  shortname: 79_HCHO_c_p_HCHO_c_p_1.65
  geometry: R160x6:HCHO_c_p_HCHO_c_p_1.65
  reference_value: -1.138
  group: C-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 80 formaldehyde_c(p)...methane(l) 1.00
  shortname: 80_HCHO_c_p_CH4_l_1.00
  geometry: R160x6:HCHO_c_p_CH4_l_1.00
  reference_value: 4.874
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 80 formaldehyde_c(p)...methane(l) 1.05
  shortname: 80_HCHO_c_p_CH4_l_1.05
  geometry: R160x6:HCHO_c_p_CH4_l_1.05
  reference_value: 3.276
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 80 formaldehyde_c(p)...methane(l) 1.10
  shortname: 80_HCHO_c_p_CH4_l_1.10
  geometry: R160x6:HCHO_c_p_CH4_l_1.10
  reference_value: 2.126
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 80 formaldehyde_c(p)...methane(l) 1.15
  shortname: 80_HCHO_c_p_CH4_l_1.15
  geometry: R160x6:HCHO_c_p_CH4_l_1.15
  reference_value: 1.310
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 80 formaldehyde_c(p)...methane(l) 1.25
  shortname: 80_HCHO_c_p_CH4_l_1.25
  geometry: R160x6:HCHO_c_p_CH4_l_1.25
  reference_value: 0.351
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 80 formaldehyde_c(p)...methane(l) 1.65
  shortname: 80_HCHO_c_p_CH4_l_1.65
  geometry: R160x6:HCHO_c_p_CH4_l_1.65
  reference_value: -0.247
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 81 formaldehyde_c(p)...water(l) 1.00
  shortname: 81_HCHO_c_p_water_l_1.00
  geometry: R160x6:HCHO_c_p_water_l_1.00
  reference_value: 5.094
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 81 formaldehyde_c(p)...water(l) 1.05
  shortname: 81_HCHO_c_p_water_l_1.05
  geometry: R160x6:HCHO_c_p_water_l_1.05
  reference_value: 3.756
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 81 formaldehyde_c(p)...water(l) 1.10
  shortname: 81_HCHO_c_p_water_l_1.10
  geometry: R160x6:HCHO_c_p_water_l_1.10
  reference_value: 2.800
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 81 formaldehyde_c(p)...water(l) 1.15
  shortname: 81_HCHO_c_p_water_l_1.15
  geometry: R160x6:HCHO_c_p_water_l_1.15
  reference_value: 2.119
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 81 formaldehyde_c(p)...water(l) 1.25
  shortname: 81_HCHO_c_p_water_l_1.25
  geometry: R160x6:HCHO_c_p_water_l_1.25
  reference_value: 1.294
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 81 formaldehyde_c(p)...water(l) 1.65
  shortname: 81_HCHO_c_p_water_l_1.65
  geometry: R160x6:HCHO_c_p_water_l_1.65
  reference_value: 0.488
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 82 formaldehyde(l)...formaldehyde(l) 1.00
  shortname: 82_HCHO_l_HCHO_l_1.00
  geometry: R160x6:HCHO_l_HCHO_l_1.00
  reference_value: 4.344
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 82 formaldehyde(l)...formaldehyde(l) 1.05
  shortname: 82_HCHO_l_HCHO_l_1.05
  geometry: R160x6:HCHO_l_HCHO_l_1.05
  reference_value: 3.231
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 82 formaldehyde(l)...formaldehyde(l) 1.10
  shortname: 82_HCHO_l_HCHO_l_1.10
  geometry: R160x6:HCHO_l_HCHO_l_1.10
  reference_value: 2.539
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 82 formaldehyde(l)...formaldehyde(l) 1.15
  shortname: 82_HCHO_l_HCHO_l_1.15
  geometry: R160x6:HCHO_l_HCHO_l_1.15
  reference_value: 2.099
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 82 formaldehyde(l)...formaldehyde(l) 1.25
  shortname: 82_HCHO_l_HCHO_l_1.25
  geometry: R160x6:HCHO_l_HCHO_l_1.25
  reference_value: 1.613
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 82 formaldehyde(l)...formaldehyde(l) 1.65
  shortname: 82_HCHO_l_HCHO_l_1.65
  geometry: R160x6:HCHO_l_HCHO_l_1.65
  reference_value: 0.940
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 83 formaldehyde(l)...formaldehyde(p) 1.00
  shortname: 83_HCHO_l_HCHO_p_1.00
  geometry: R160x6:HCHO_l_HCHO_p_1.00
  reference_value: 4.436
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 83 formaldehyde(l)...formaldehyde(p) 1.05
  shortname: 83_HCHO_l_HCHO_p_1.05
  geometry: R160x6:HCHO_l_HCHO_p_1.05
  reference_value: 2.596
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 83 formaldehyde(l)...formaldehyde(p) 1.10
  shortname: 83_HCHO_l_HCHO_p_1.10
  geometry: R160x6:HCHO_l_HCHO_p_1.10
  reference_value: 1.463
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 83 formaldehyde(l)...formaldehyde(p) 1.15
  shortname: 83_HCHO_l_HCHO_p_1.15
  geometry: R160x6:HCHO_l_HCHO_p_1.15
  reference_value: 0.779
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 83 formaldehyde(l)...formaldehyde(p) 1.25
  shortname: 83_HCHO_l_HCHO_p_1.25
  geometry: R160x6:HCHO_l_HCHO_p_1.25
  reference_value: 0.152
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 83 formaldehyde(l)...formaldehyde(p) 1.65
  shortname: 83_HCHO_l_HCHO_p_1.65
  geometry: R160x6:HCHO_l_HCHO_p_1.65
  reference_value: 0.014
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 84 formaldehyde(l)...methane(l) 1.00
  shortname: 84_HCHO_l_CH4_l_1.00
  geometry: R160x6:HCHO_l_CH4_l_1.00
  reference_value: 4.381
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 84 formaldehyde(l)...methane(l) 1.05
  shortname: 84_HCHO_l_CH4_l_1.05
  geometry: R160x6:HCHO_l_CH4_l_1.05
  reference_value: 2.690
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 84 formaldehyde(l)...methane(l) 1.10
  shortname: 84_HCHO_l_CH4_l_1.10
  geometry: R160x6:HCHO_l_CH4_l_1.10
  reference_value: 1.513
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 84 formaldehyde(l)...methane(l) 1.15
  shortname: 84_HCHO_l_CH4_l_1.15
  geometry: R160x6:HCHO_l_CH4_l_1.15
  reference_value: 0.709
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 84 formaldehyde(l)...methane(l) 1.25
  shortname: 84_HCHO_l_CH4_l_1.25
  geometry: R160x6:HCHO_l_CH4_l_1.25
  reference_value: -0.178
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 84 formaldehyde(l)...methane(l) 1.65
  shortname: 84_HCHO_l_CH4_l_1.65
  geometry: R160x6:HCHO_l_CH4_l_1.65
  reference_value: -0.493
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 85 formaldehyde(l)...methanol(a) 1.00
  shortname: 85_HCHO_l_CH3OH_a_1.00
  geometry: R160x6:HCHO_l_CH3OH_a_1.00
  reference_value: 4.481
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 85 formaldehyde(l)...methanol(a) 1.05
  shortname: 85_HCHO_l_CH3OH_a_1.05
  geometry: R160x6:HCHO_l_CH3OH_a_1.05
  reference_value: 3.334
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 85 formaldehyde(l)...methanol(a) 1.10
  shortname: 85_HCHO_l_CH3OH_a_1.10
  geometry: R160x6:HCHO_l_CH3OH_a_1.10
  reference_value: 2.608
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 85 formaldehyde(l)...methanol(a) 1.15
  shortname: 85_HCHO_l_CH3OH_a_1.15
  geometry: R160x6:HCHO_l_CH3OH_a_1.15
  reference_value: 2.139
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 85 formaldehyde(l)...methanol(a) 1.25
  shortname: 85_HCHO_l_CH3OH_a_1.25
  geometry: R160x6:HCHO_l_CH3OH_a_1.25
  reference_value: 1.610
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 85 formaldehyde(l)...methanol(a) 1.65
  shortname: 85_HCHO_l_CH3OH_a_1.65
  geometry: R160x6:HCHO_l_CH3OH_a_1.65
  reference_value: 0.886
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 86 formaldehyde(l)...methanol(p) 1.00
  shortname: 86_HCHO_l_CH3OH_p_1.00
  geometry: R160x6:HCHO_l_CH3OH_p_1.00
  reference_value: 4.278
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 86 formaldehyde(l)...methanol(p) 1.05
  shortname: 86_HCHO_l_CH3OH_p_1.05
  geometry: R160x6:HCHO_l_CH3OH_p_1.05
  reference_value: 2.732
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 86 formaldehyde(l)...methanol(p) 1.10
  shortname: 86_HCHO_l_CH3OH_p_1.10
  geometry: R160x6:HCHO_l_CH3OH_p_1.10
  reference_value: 1.743
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 86 formaldehyde(l)...methanol(p) 1.15
  shortname: 86_HCHO_l_CH3OH_p_1.15
  geometry: R160x6:HCHO_l_CH3OH_p_1.15
  reference_value: 1.118
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 86 formaldehyde(l)...methanol(p) 1.25
  shortname: 86_HCHO_l_CH3OH_p_1.25
  geometry: R160x6:HCHO_l_CH3OH_p_1.25
  reference_value: 0.486
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 86 formaldehyde(l)...methanol(p) 1.65
  shortname: 86_HCHO_l_CH3OH_p_1.65
  geometry: R160x6:HCHO_l_CH3OH_p_1.65
  reference_value: 0.150
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 87 formaldehyde(l)...pyridine(a) 1.00
  shortname: 87_HCHO_l_pyridine_a_1.00
  geometry: R160x6:HCHO_l_pyridine_a_1.00
  reference_value: 4.647
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 87 formaldehyde(l)...pyridine(a) 1.05
  shortname: 87_HCHO_l_pyridine_a_1.05
  geometry: R160x6:HCHO_l_pyridine_a_1.05
  reference_value: 3.522
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 87 formaldehyde(l)...pyridine(a) 1.10
  shortname: 87_HCHO_l_pyridine_a_1.10
  geometry: R160x6:HCHO_l_pyridine_a_1.10
  reference_value: 2.787
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 87 formaldehyde(l)...pyridine(a) 1.15
  shortname: 87_HCHO_l_pyridine_a_1.15
  geometry: R160x6:HCHO_l_pyridine_a_1.15
  reference_value: 2.296
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 87 formaldehyde(l)...pyridine(a) 1.25
  shortname: 87_HCHO_l_pyridine_a_1.25
  geometry: R160x6:HCHO_l_pyridine_a_1.25
  reference_value: 1.715
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 87 formaldehyde(l)...pyridine(a) 1.65
  shortname: 87_HCHO_l_pyridine_a_1.65
  geometry: R160x6:HCHO_l_pyridine_a_1.65
  reference_value: 0.884
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 88 formaldehyde(l)...pyridine(p) 1.00
  shortname: 88_HCHO_l_pyridine_p_1.00
  geometry: R160x6:HCHO_l_pyridine_p_1.00
  reference_value: 4.107
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 88 formaldehyde(l)...pyridine(p) 1.05
  shortname: 88_HCHO_l_pyridine_p_1.05
  geometry: R160x6:HCHO_l_pyridine_p_1.05
  reference_value: 2.420
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 88 formaldehyde(l)...pyridine(p) 1.10
  shortname: 88_HCHO_l_pyridine_p_1.10
  geometry: R160x6:HCHO_l_pyridine_p_1.10
  reference_value: 1.405
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 88 formaldehyde(l)...pyridine(p) 1.15
  shortname: 88_HCHO_l_pyridine_p_1.15
  geometry: R160x6:HCHO_l_pyridine_p_1.15
  reference_value: 0.815
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 88 formaldehyde(l)...pyridine(p) 1.25
  shortname: 88_HCHO_l_pyridine_p_1.25
  geometry: R160x6:HCHO_l_pyridine_p_1.25
  reference_value: 0.321
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 88 formaldehyde(l)...pyridine(p) 1.65
  shortname: 88_HCHO_l_pyridine_p_1.65
  geometry: R160x6:HCHO_l_pyridine_p_1.65
  reference_value: 0.311
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 89 formaldehyde(l)...water(a) 1.00
  shortname: 89_HCHO_l_water_a_1.00
  geometry: R160x6:HCHO_l_water_a_1.00
  reference_value: 4.451
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 89 formaldehyde(l)...water(a) 1.05
  shortname: 89_HCHO_l_water_a_1.05
  geometry: R160x6:HCHO_l_water_a_1.05
  reference_value: 3.362
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 89 formaldehyde(l)...water(a) 1.10
  shortname: 89_HCHO_l_water_a_1.10
  geometry: R160x6:HCHO_l_water_a_1.10
  reference_value: 2.669
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 89 formaldehyde(l)...water(a) 1.15
  shortname: 89_HCHO_l_water_a_1.15
  geometry: R160x6:HCHO_l_water_a_1.15
  reference_value: 2.216
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 89 formaldehyde(l)...water(a) 1.25
  shortname: 89_HCHO_l_water_a_1.25
  geometry: R160x6:HCHO_l_water_a_1.25
  reference_value: 1.694
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 89 formaldehyde(l)...water(a) 1.65
  shortname: 89_HCHO_l_water_a_1.65
  geometry: R160x6:HCHO_l_water_a_1.65
  reference_value: 0.928
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 90 formaldehyde(l)...water(p) 1.00
  shortname: 90_HCHO_l_water_p_1.00
  geometry: R160x6:HCHO_l_water_p_1.00
  reference_value: 4.583
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 90 formaldehyde(l)...water(p) 1.05
  shortname: 90_HCHO_l_water_p_1.05
  geometry: R160x6:HCHO_l_water_p_1.05
  reference_value: 3.104
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 90 formaldehyde(l)...water(p) 1.10
  shortname: 90_HCHO_l_water_p_1.10
  geometry: R160x6:HCHO_l_water_p_1.10
  reference_value: 2.165
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 90 formaldehyde(l)...water(p) 1.15
  shortname: 90_HCHO_l_water_p_1.15
  geometry: R160x6:HCHO_l_water_p_1.15
  reference_value: 1.566
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 90 formaldehyde(l)...water(p) 1.25
  shortname: 90_HCHO_l_water_p_1.25
  geometry: R160x6:HCHO_l_water_p_1.25
  reference_value: 0.925
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 90 formaldehyde(l)...water(p) 1.65
  shortname: 90_HCHO_l_water_p_1.65
  geometry: R160x6:HCHO_l_water_p_1.65
  reference_value: 0.337
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 91 formaldehyde(p)...formaldehyde(p) 1.00
  shortname: 91_HCHO_p_HCHO_p_1.00
  geometry: R160x6:HCHO_p_HCHO_p_1.00
  reference_value: 3.479
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 91 formaldehyde(p)...formaldehyde(p) 1.05
  shortname: 91_HCHO_p_HCHO_p_1.05
  geometry: R160x6:HCHO_p_HCHO_p_1.05
  reference_value: 1.156
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 91 formaldehyde(p)...formaldehyde(p) 1.10
  shortname: 91_HCHO_p_HCHO_p_1.10
  geometry: R160x6:HCHO_p_HCHO_p_1.10
  reference_value: -0.271
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 91 formaldehyde(p)...formaldehyde(p) 1.15
  shortname: 91_HCHO_p_HCHO_p_1.15
  geometry: R160x6:HCHO_p_HCHO_p_1.15
  reference_value: -1.111
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 91 formaldehyde(p)...formaldehyde(p) 1.25
  shortname: 91_HCHO_p_HCHO_p_1.25
  geometry: R160x6:HCHO_p_HCHO_p_1.25
  reference_value: -1.787
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 91 formaldehyde(p)...formaldehyde(p) 1.65
  shortname: 91_HCHO_p_HCHO_p_1.65
  geometry: R160x6:HCHO_p_HCHO_p_1.65
  reference_value: -1.194
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 92 formaldehyde(p)...methane(l) 1.00
  shortname: 92_HCHO_p_CH4_l_1.00
  geometry: R160x6:HCHO_p_CH4_l_1.00
  reference_value: 4.379
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 92 formaldehyde(p)...methane(l) 1.05
  shortname: 92_HCHO_p_CH4_l_1.05
  geometry: R160x6:HCHO_p_CH4_l_1.05
  reference_value: 2.775
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 92 formaldehyde(p)...methane(l) 1.10
  shortname: 92_HCHO_p_CH4_l_1.10
  geometry: R160x6:HCHO_p_CH4_l_1.10
  reference_value: 1.650
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 92 formaldehyde(p)...methane(l) 1.15
  shortname: 92_HCHO_p_CH4_l_1.15
  geometry: R160x6:HCHO_p_CH4_l_1.15
  reference_value: 0.874
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 92 formaldehyde(p)...methane(l) 1.25
  shortname: 92_HCHO_p_CH4_l_1.25
  geometry: R160x6:HCHO_p_CH4_l_1.25
  reference_value: 0.003
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 92 formaldehyde(p)...methane(l) 1.65
  shortname: 92_HCHO_p_CH4_l_1.65
  geometry: R160x6:HCHO_p_CH4_l_1.65
  reference_value: -0.376
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 93 formaldehyde(p)...methanol(a) 1.00
  shortname: 93_HCHO_p_CH3OH_a_1.00
  geometry: R160x6:HCHO_p_CH3OH_a_1.00
  reference_value: 4.168
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 93 formaldehyde(p)...methanol(a) 1.05
  shortname: 93_HCHO_p_CH3OH_a_1.05
  geometry: R160x6:HCHO_p_CH3OH_a_1.05
  reference_value: 2.511
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 93 formaldehyde(p)...methanol(a) 1.10
  shortname: 93_HCHO_p_CH3OH_a_1.10
  geometry: R160x6:HCHO_p_CH3OH_a_1.10
  reference_value: 1.475
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 93 formaldehyde(p)...methanol(a) 1.15
  shortname: 93_HCHO_p_CH3OH_a_1.15
  geometry: R160x6:HCHO_p_CH3OH_a_1.15
  reference_value: 0.839
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 93 formaldehyde(p)...methanol(a) 1.25
  shortname: 93_HCHO_p_CH3OH_a_1.25
  geometry: R160x6:HCHO_p_CH3OH_a_1.25
  reference_value: 0.231
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 93 formaldehyde(p)...methanol(a) 1.65
  shortname: 93_HCHO_p_CH3OH_a_1.65
  geometry: R160x6:HCHO_p_CH3OH_a_1.65
  reference_value: 0.012
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 94 formaldehyde(p)...methanol(p) 1.00
  shortname: 94_HCHO_p_CH3OH_p_1.00
  geometry: R160x6:HCHO_p_CH3OH_p_1.00
  reference_value: 3.831
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 94 formaldehyde(p)...methanol(p) 1.05
  shortname: 94_HCHO_p_CH3OH_p_1.05
  geometry: R160x6:HCHO_p_CH3OH_p_1.05
  reference_value: 1.731
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 94 formaldehyde(p)...methanol(p) 1.10
  shortname: 94_HCHO_p_CH3OH_p_1.10
  geometry: R160x6:HCHO_p_CH3OH_p_1.10
  reference_value: 0.394
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 94 formaldehyde(p)...methanol(p) 1.15
  shortname: 94_HCHO_p_CH3OH_p_1.15
  geometry: R160x6:HCHO_p_CH3OH_p_1.15
  reference_value: -0.428
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 94 formaldehyde(p)...methanol(p) 1.25
  shortname: 94_HCHO_p_CH3OH_p_1.25
  geometry: R160x6:HCHO_p_CH3OH_p_1.25
  reference_value: -1.160
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 94 formaldehyde(p)...methanol(p) 1.65
  shortname: 94_HCHO_p_CH3OH_p_1.65
  geometry: R160x6:HCHO_p_CH3OH_p_1.65
  reference_value: -0.849
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 95 formaldehyde(p)...pyridine(a) 1.00
  shortname: 95_HCHO_p_pyridine_a_1.00
  geometry: R160x6:HCHO_p_pyridine_a_1.00
  reference_value: 4.666
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 95 formaldehyde(p)...pyridine(a) 1.05
  shortname: 95_HCHO_p_pyridine_a_1.05
  geometry: R160x6:HCHO_p_pyridine_a_1.05
  reference_value: 2.768
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 95 formaldehyde(p)...pyridine(a) 1.10
  shortname: 95_HCHO_p_pyridine_a_1.10
  geometry: R160x6:HCHO_p_pyridine_a_1.10
  reference_value: 1.564
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 95 formaldehyde(p)...pyridine(a) 1.15
  shortname: 95_HCHO_p_pyridine_a_1.15
  geometry: R160x6:HCHO_p_pyridine_a_1.15
  reference_value: 0.814
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 95 formaldehyde(p)...pyridine(a) 1.25
  shortname: 95_HCHO_p_pyridine_a_1.25
  geometry: R160x6:HCHO_p_pyridine_a_1.25
  reference_value: 0.094
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 95 formaldehyde(p)...pyridine(a) 1.65
  shortname: 95_HCHO_p_pyridine_a_1.65
  geometry: R160x6:HCHO_p_pyridine_a_1.65
  reference_value: -0.083
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 96 formaldehyde(p)...pyridine(p) 1.00
  shortname: 96_HCHO_p_pyridine_p_1.00
  geometry: R160x6:HCHO_p_pyridine_p_1.00
  reference_value: 4.401
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 96 formaldehyde(p)...pyridine(p) 1.05
  shortname: 96_HCHO_p_pyridine_p_1.05
  geometry: R160x6:HCHO_p_pyridine_p_1.05
  reference_value: 1.876
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 96 formaldehyde(p)...pyridine(p) 1.10
  shortname: 96_HCHO_p_pyridine_p_1.10
  geometry: R160x6:HCHO_p_pyridine_p_1.10
  reference_value: 0.294
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 96 formaldehyde(p)...pyridine(p) 1.15
  shortname: 96_HCHO_p_pyridine_p_1.15
  geometry: R160x6:HCHO_p_pyridine_p_1.15
  reference_value: -0.654
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 96 formaldehyde(p)...pyridine(p) 1.25
  shortname: 96_HCHO_p_pyridine_p_1.25
  geometry: R160x6:HCHO_p_pyridine_p_1.25
  reference_value: -1.443
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 96 formaldehyde(p)...pyridine(p) 1.65
  shortname: 96_HCHO_p_pyridine_p_1.65
  geometry: R160x6:HCHO_p_pyridine_p_1.65
  reference_value: -0.892
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 97 formaldehyde(p)...water(a) 1.00
  shortname: 97_HCHO_p_water_a_1.00
  geometry: R160x6:HCHO_p_water_a_1.00
  reference_value: 4.176
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 97 formaldehyde(p)...water(a) 1.05
  shortname: 97_HCHO_p_water_a_1.05
  geometry: R160x6:HCHO_p_water_a_1.05
  reference_value: 2.613
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 97 formaldehyde(p)...water(a) 1.10
  shortname: 97_HCHO_p_water_a_1.10
  geometry: R160x6:HCHO_p_water_a_1.10
  reference_value: 1.635
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 97 formaldehyde(p)...water(a) 1.15
  shortname: 97_HCHO_p_water_a_1.15
  geometry: R160x6:HCHO_p_water_a_1.15
  reference_value: 1.030
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 97 formaldehyde(p)...water(a) 1.25
  shortname: 97_HCHO_p_water_a_1.25
  geometry: R160x6:HCHO_p_water_a_1.25
  reference_value: 0.438
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 97 formaldehyde(p)...water(a) 1.65
  shortname: 97_HCHO_p_water_a_1.65
  geometry: R160x6:HCHO_p_water_a_1.65
  reference_value: 0.126
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 98 formaldehyde(p)...water(p) 1.00
  shortname: 98_HCHO_p_water_p_1.00
  geometry: R160x6:HCHO_p_water_p_1.00
  reference_value: 4.414
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 98 formaldehyde(p)...water(p) 1.05
  shortname: 98_HCHO_p_water_p_1.05
  geometry: R160x6:HCHO_p_water_p_1.05
  reference_value: 2.085
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 98 formaldehyde(p)...water(p) 1.10
  shortname: 98_HCHO_p_water_p_1.10
  geometry: R160x6:HCHO_p_water_p_1.10
  reference_value: 0.627
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 98 formaldehyde(p)...water(p) 1.15
  shortname: 98_HCHO_p_water_p_1.15
  geometry: R160x6:HCHO_p_water_p_1.15
  reference_value: -0.259
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 98 formaldehyde(p)...water(p) 1.25
  shortname: 98_HCHO_p_water_p_1.25
  geometry: R160x6:HCHO_p_water_p_1.25
  reference_value: -1.051
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 98 formaldehyde(p)...water(p) 1.65
  shortname: 98_HCHO_p_water_p_1.65
  geometry: R160x6:HCHO_p_water_p_1.65
  reference_value: -0.849
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 99 H2(a)...acetylene(a) 1.00
  shortname: 99_H2_a_C2H2_a_1.00
  geometry: R160x6:H2_a_C2H2_a_1.00
  reference_value: 5.442
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 99 H2(a)...acetylene(a) 1.05
  shortname: 99_H2_a_C2H2_a_1.05
  geometry: R160x6:H2_a_C2H2_a_1.05
  reference_value: 4.200
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 99 H2(a)...acetylene(a) 1.10
  shortname: 99_H2_a_C2H2_a_1.10
  geometry: R160x6:H2_a_C2H2_a_1.10
  reference_value: 3.234
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 99 H2(a)...acetylene(a) 1.15
  shortname: 99_H2_a_C2H2_a_1.15
  geometry: R160x6:H2_a_C2H2_a_1.15
  reference_value: 2.484
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 99 H2(a)...acetylene(a) 1.25
  shortname: 99_H2_a_C2H2_a_1.25
  geometry: R160x6:H2_a_C2H2_a_1.25
  reference_value: 1.454
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 99 H2(a)...acetylene(a) 1.65
  shortname: 99_H2_a_C2H2_a_1.65
  geometry: R160x6:H2_a_C2H2_a_1.65
  reference_value: 0.165
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 100 H2(a)...acetylene(p) 1.00
  shortname: 100_H2_a_C2H2_p_1.00
  geometry: R160x6:H2_a_C2H2_p_1.00
  reference_value: 4.133
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 100 H2(a)...acetylene(p) 1.05
  shortname: 100_H2_a_C2H2_p_1.05
  geometry: R160x6:H2_a_C2H2_p_1.05
  reference_value: 2.616
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 100 H2(a)...acetylene(p) 1.10
  shortname: 100_H2_a_C2H2_p_1.10
  geometry: R160x6:H2_a_C2H2_p_1.10
  reference_value: 1.558
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 100 H2(a)...acetylene(p) 1.15
  shortname: 100_H2_a_C2H2_p_1.15
  geometry: R160x6:H2_a_C2H2_p_1.15
  reference_value: 0.832
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 100 H2(a)...acetylene(p) 1.25
  shortname: 100_H2_a_C2H2_p_1.25
  geometry: R160x6:H2_a_C2H2_p_1.25
  reference_value: 0.028
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 100 H2(a)...acetylene(p) 1.65
  shortname: 100_H2_a_C2H2_p_1.65
  geometry: R160x6:H2_a_C2H2_p_1.65
  reference_value: -0.311
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 101 H2(a)...ammonia(a) 1.00
  shortname: 101_H2_a_NH3_a_1.00
  geometry: R160x6:H2_a_NH3_a_1.00
  reference_value: 5.425
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 101 H2(a)...ammonia(a) 1.05
  shortname: 101_H2_a_NH3_a_1.05
  geometry: R160x6:H2_a_NH3_a_1.05
  reference_value: 3.552
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 101 H2(a)...ammonia(a) 1.10
  shortname: 101_H2_a_NH3_a_1.10
  geometry: R160x6:H2_a_NH3_a_1.10
  reference_value: 2.187
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 101 H2(a)...ammonia(a) 1.15
  shortname: 101_H2_a_NH3_a_1.15
  geometry: R160x6:H2_a_NH3_a_1.15
  reference_value: 1.206
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 101 H2(a)...ammonia(a) 1.25
  shortname: 101_H2_a_NH3_a_1.25
  geometry: R160x6:H2_a_NH3_a_1.25
  reference_value: 0.035
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 101 H2(a)...ammonia(a) 1.65
  shortname: 101_H2_a_NH3_a_1.65
  geometry: R160x6:H2_a_NH3_a_1.65
  reference_value: -0.637
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 102 H2(a)...ammonia(l) 1.00
  shortname: 102_H2_a_NH3_l_1.00
  geometry: R160x6:H2_a_NH3_l_1.00
  reference_value: 5.503
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 102 H2(a)...ammonia(l) 1.05
  shortname: 102_H2_a_NH3_l_1.05
  geometry: R160x6:H2_a_NH3_l_1.05
  reference_value: 4.254
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 102 H2(a)...ammonia(l) 1.10
  shortname: 102_H2_a_NH3_l_1.10
  geometry: R160x6:H2_a_NH3_l_1.10
  reference_value: 3.279
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 102 H2(a)...ammonia(l) 1.15
  shortname: 102_H2_a_NH3_l_1.15
  geometry: R160x6:H2_a_NH3_l_1.15
  reference_value: 2.519
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 102 H2(a)...ammonia(l) 1.25
  shortname: 102_H2_a_NH3_l_1.25
  geometry: R160x6:H2_a_NH3_l_1.25
  reference_value: 1.469
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 102 H2(a)...ammonia(l) 1.65
  shortname: 102_H2_a_NH3_l_1.65
  geometry: R160x6:H2_a_NH3_l_1.65
  reference_value: 0.132
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 103 H2(a)...benzene(p) 1.00
  shortname: 103_H2_a_benzene_p_1.00
  geometry: R160x6:H2_a_benzene_p_1.00
  reference_value: 4.948
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 103 H2(a)...benzene(p) 1.05
  shortname: 103_H2_a_benzene_p_1.05
  geometry: R160x6:H2_a_benzene_p_1.05
  reference_value: 3.160
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 103 H2(a)...benzene(p) 1.10
  shortname: 103_H2_a_benzene_p_1.10
  geometry: R160x6:H2_a_benzene_p_1.10
  reference_value: 1.880
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 103 H2(a)...benzene(p) 1.15
  shortname: 103_H2_a_benzene_p_1.15
  geometry: R160x6:H2_a_benzene_p_1.15
  reference_value: 0.979
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 103 H2(a)...benzene(p) 1.25
  shortname: 103_H2_a_benzene_p_1.25
  geometry: R160x6:H2_a_benzene_p_1.25
  reference_value: -0.055
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 103 H2(a)...benzene(p) 1.65
  shortname: 103_H2_a_benzene_p_1.65
  geometry: R160x6:H2_a_benzene_p_1.65
  reference_value: -0.524
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 104 H2(a)...ethylene(a) 1.00
  shortname: 104_H2_a_C2H4_a_1.00
  geometry: R160x6:H2_a_C2H4_a_1.00
  reference_value: 5.577
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 104 H2(a)...ethylene(a) 1.05
  shortname: 104_H2_a_C2H4_a_1.05
  geometry: R160x6:H2_a_C2H4_a_1.05
  reference_value: 4.273
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 104 H2(a)...ethylene(a) 1.10
  shortname: 104_H2_a_C2H4_a_1.10
  geometry: R160x6:H2_a_C2H4_a_1.10
  reference_value: 3.254
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 104 H2(a)...ethylene(a) 1.15
  shortname: 104_H2_a_C2H4_a_1.15
  geometry: R160x6:H2_a_C2H4_a_1.15
  reference_value: 2.459
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 104 H2(a)...ethylene(a) 1.25
  shortname: 104_H2_a_C2H4_a_1.25
  geometry: R160x6:H2_a_C2H4_a_1.25
  reference_value: 1.363
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 104 H2(a)...ethylene(a) 1.65
  shortname: 104_H2_a_C2H4_a_1.65
  geometry: R160x6:H2_a_C2H4_a_1.65
  reference_value: 0.012
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 105 H2(a)...ethylene(p) 1.00
  shortname: 105_H2_a_C2H4_p_1.00
  geometry: R160x6:H2_a_C2H4_p_1.00
  reference_value: 4.323
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 105 H2(a)...ethylene(p) 1.05
  shortname: 105_H2_a_C2H4_p_1.05
  geometry: R160x6:H2_a_C2H4_p_1.05
  reference_value: 2.784
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 105 H2(a)...ethylene(p) 1.10
  shortname: 105_H2_a_C2H4_p_1.10
  geometry: R160x6:H2_a_C2H4_p_1.10
  reference_value: 1.700
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 105 H2(a)...ethylene(p) 1.15
  shortname: 105_H2_a_C2H4_p_1.15
  geometry: R160x6:H2_a_C2H4_p_1.15
  reference_value: 0.948
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 105 H2(a)...ethylene(p) 1.25
  shortname: 105_H2_a_C2H4_p_1.25
  geometry: R160x6:H2_a_C2H4_p_1.25
  reference_value: 0.096
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 105 H2(a)...ethylene(p) 1.65
  shortname: 105_H2_a_C2H4_p_1.65
  geometry: R160x6:H2_a_C2H4_p_1.65
  reference_value: -0.314
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 106 H2(a)...formaldehyde_c(p) 1.00
  shortname: 106_H2_a_HCHO_c_p_1.00
  geometry: R160x6:H2_a_HCHO_c_p_1.00
  reference_value: 4.829
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 106 H2(a)...formaldehyde_c(p) 1.05
  shortname: 106_H2_a_HCHO_c_p_1.05
  geometry: R160x6:H2_a_HCHO_c_p_1.05
  reference_value: 3.338
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 106 H2(a)...formaldehyde_c(p) 1.10
  shortname: 106_H2_a_HCHO_c_p_1.10
  geometry: R160x6:H2_a_HCHO_c_p_1.10
  reference_value: 2.261
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 106 H2(a)...formaldehyde_c(p) 1.15
  shortname: 106_H2_a_HCHO_c_p_1.15
  geometry: R160x6:H2_a_HCHO_c_p_1.15
  reference_value: 1.492
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 106 H2(a)...formaldehyde_c(p) 1.25
  shortname: 106_H2_a_HCHO_c_p_1.25
  geometry: R160x6:H2_a_HCHO_c_p_1.25
  reference_value: 0.576
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 106 H2(a)...formaldehyde_c(p) 1.65
  shortname: 106_H2_a_HCHO_c_p_1.65
  geometry: R160x6:H2_a_HCHO_c_p_1.65
  reference_value: -0.097
  group: C-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 107 H2(a)...formaldehyde(l) 1.00
  shortname: 107_H2_a_HCHO_l_1.00
  geometry: R160x6:H2_a_HCHO_l_1.00
  reference_value: 4.500
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 107 H2(a)...formaldehyde(l) 1.05
  shortname: 107_H2_a_HCHO_l_1.05
  geometry: R160x6:H2_a_HCHO_l_1.05
  reference_value: 2.829
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 107 H2(a)...formaldehyde(l) 1.10
  shortname: 107_H2_a_HCHO_l_1.10
  geometry: R160x6:H2_a_HCHO_l_1.10
  reference_value: 1.654
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 107 H2(a)...formaldehyde(l) 1.15
  shortname: 107_H2_a_HCHO_l_1.15
  geometry: R160x6:H2_a_HCHO_l_1.15
  reference_value: 0.843
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 107 H2(a)...formaldehyde(l) 1.25
  shortname: 107_H2_a_HCHO_l_1.25
  geometry: R160x6:H2_a_HCHO_l_1.25
  reference_value: -0.070
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 107 H2(a)...formaldehyde(l) 1.65
  shortname: 107_H2_a_HCHO_l_1.65
  geometry: R160x6:H2_a_HCHO_l_1.65
  reference_value: -0.472
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 108 H2(a)...formaldehyde(p) 1.00
  shortname: 108_H2_a_HCHO_p_1.00
  geometry: R160x6:H2_a_HCHO_p_1.00
  reference_value: 4.270
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 108 H2(a)...formaldehyde(p) 1.05
  shortname: 108_H2_a_HCHO_p_1.05
  geometry: R160x6:H2_a_HCHO_p_1.05
  reference_value: 2.773
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 108 H2(a)...formaldehyde(p) 1.10
  shortname: 108_H2_a_HCHO_p_1.10
  geometry: R160x6:H2_a_HCHO_p_1.10
  reference_value: 1.719
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 108 H2(a)...formaldehyde(p) 1.15
  shortname: 108_H2_a_HCHO_p_1.15
  geometry: R160x6:H2_a_HCHO_p_1.15
  reference_value: 0.988
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 108 H2(a)...formaldehyde(p) 1.25
  shortname: 108_H2_a_HCHO_p_1.25
  geometry: R160x6:H2_a_HCHO_p_1.25
  reference_value: 0.158
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 108 H2(a)...formaldehyde(p) 1.65
  shortname: 108_H2_a_HCHO_p_1.65
  geometry: R160x6:H2_a_HCHO_p_1.65
  reference_value: -0.272
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 109 H2(a)...H2(a) 1.00
  shortname: 109_H2_a_H2_a_1.00
  geometry: R160x6:H2_a_H2_a_1.00
  reference_value: 5.716
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 109 H2(a)...H2(a) 1.05
  shortname: 109_H2_a_H2_a_1.05
  geometry: R160x6:H2_a_H2_a_1.05
  reference_value: 4.437
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 109 H2(a)...H2(a) 1.10
  shortname: 109_H2_a_H2_a_1.10
  geometry: R160x6:H2_a_H2_a_1.10
  reference_value: 3.429
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 109 H2(a)...H2(a) 1.15
  shortname: 109_H2_a_H2_a_1.15
  geometry: R160x6:H2_a_H2_a_1.15
  reference_value: 2.637
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 109 H2(a)...H2(a) 1.25
  shortname: 109_H2_a_H2_a_1.25
  geometry: R160x6:H2_a_H2_a_1.25
  reference_value: 1.529
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 109 H2(a)...H2(a) 1.65
  shortname: 109_H2_a_H2_a_1.65
  geometry: R160x6:H2_a_H2_a_1.65
  reference_value: 0.098
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 110 H2(a)...methane(l) 1.00
  shortname: 110_H2_a_CH4_l_1.00
  geometry: R160x6:H2_a_CH4_l_1.00
  reference_value: 5.646
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 110 H2(a)...methane(l) 1.05
  shortname: 110_H2_a_CH4_l_1.05
  geometry: R160x6:H2_a_CH4_l_1.05
  reference_value: 4.330
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 110 H2(a)...methane(l) 1.10
  shortname: 110_H2_a_CH4_l_1.10
  geometry: R160x6:H2_a_CH4_l_1.10
  reference_value: 3.298
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 110 H2(a)...methane(l) 1.15
  shortname: 110_H2_a_CH4_l_1.15
  geometry: R160x6:H2_a_CH4_l_1.15
  reference_value: 2.492
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 110 H2(a)...methane(l) 1.25
  shortname: 110_H2_a_CH4_l_1.25
  geometry: R160x6:H2_a_CH4_l_1.25
  reference_value: 1.377
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 110 H2(a)...methane(l) 1.65
  shortname: 110_H2_a_CH4_l_1.65
  geometry: R160x6:H2_a_CH4_l_1.65
  reference_value: -0.004
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 111 H2(a)...methanol(a) 1.00
  shortname: 111_H2_a_CH3OH_a_1.00
  geometry: R160x6:H2_a_CH3OH_a_1.00
  reference_value: 5.054
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 111 H2(a)...methanol(a) 1.05
  shortname: 111_H2_a_CH3OH_a_1.05
  geometry: R160x6:H2_a_CH3OH_a_1.05
  reference_value: 3.212
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 111 H2(a)...methanol(a) 1.10
  shortname: 111_H2_a_CH3OH_a_1.10
  geometry: R160x6:H2_a_CH3OH_a_1.10
  reference_value: 1.891
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 111 H2(a)...methanol(a) 1.15
  shortname: 111_H2_a_CH3OH_a_1.15
  geometry: R160x6:H2_a_CH3OH_a_1.15
  reference_value: 0.958
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 111 H2(a)...methanol(a) 1.25
  shortname: 111_H2_a_CH3OH_a_1.25
  geometry: R160x6:H2_a_CH3OH_a_1.25
  reference_value: -0.124
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 111 H2(a)...methanol(a) 1.65
  shortname: 111_H2_a_CH3OH_a_1.65
  geometry: R160x6:H2_a_CH3OH_a_1.65
  reference_value: -0.641
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 112 H2(a)...methanol(p) 1.00
  shortname: 112_H2_a_CH3OH_p_1.00
  geometry: R160x6:H2_a_CH3OH_p_1.00
  reference_value: 4.849
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 112 H2(a)...methanol(p) 1.05
  shortname: 112_H2_a_CH3OH_p_1.05
  geometry: R160x6:H2_a_CH3OH_p_1.05
  reference_value: 3.162
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 112 H2(a)...methanol(p) 1.10
  shortname: 112_H2_a_CH3OH_p_1.10
  geometry: R160x6:H2_a_CH3OH_p_1.10
  reference_value: 1.932
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 112 H2(a)...methanol(p) 1.15
  shortname: 112_H2_a_CH3OH_p_1.15
  geometry: R160x6:H2_a_CH3OH_p_1.15
  reference_value: 1.048
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 112 H2(a)...methanol(p) 1.25
  shortname: 112_H2_a_CH3OH_p_1.25
  geometry: R160x6:H2_a_CH3OH_p_1.25
  reference_value: -0.009
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 112 H2(a)...methanol(p) 1.65
  shortname: 112_H2_a_CH3OH_p_1.65
  geometry: R160x6:H2_a_CH3OH_p_1.65
  reference_value: -0.597
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 113 H2(a)...N2(a) 1.00
  shortname: 113_H2_a_N2_a_1.00
  geometry: R160x6:H2_a_N2_a_1.00
  reference_value: 4.883
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 113 H2(a)...N2(a) 1.05
  shortname: 113_H2_a_N2_a_1.05
  geometry: R160x6:H2_a_N2_a_1.05
  reference_value: 3.243
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 113 H2(a)...N2(a) 1.10
  shortname: 113_H2_a_N2_a_1.10
  geometry: R160x6:H2_a_N2_a_1.10
  reference_value: 2.088
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 113 H2(a)...N2(a) 1.15
  shortname: 113_H2_a_N2_a_1.15
  geometry: R160x6:H2_a_N2_a_1.15
  reference_value: 1.286
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 113 H2(a)...N2(a) 1.25
  shortname: 113_H2_a_N2_a_1.25
  geometry: R160x6:H2_a_N2_a_1.25
  reference_value: 0.368
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 113 H2(a)...N2(a) 1.65
  shortname: 113_H2_a_N2_a_1.65
  geometry: R160x6:H2_a_N2_a_1.65
  reference_value: -0.191
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 114 H2(a)...pyridine(a) 1.00
  shortname: 114_H2_a_pyridine_a_1.00
  geometry: R160x6:H2_a_pyridine_a_1.00
  reference_value: 5.678
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 114 H2(a)...pyridine(a) 1.05
  shortname: 114_H2_a_pyridine_a_1.05
  geometry: R160x6:H2_a_pyridine_a_1.05
  reference_value: 3.677
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 114 H2(a)...pyridine(a) 1.10
  shortname: 114_H2_a_pyridine_a_1.10
  geometry: R160x6:H2_a_pyridine_a_1.10
  reference_value: 2.216
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 114 H2(a)...pyridine(a) 1.15
  shortname: 114_H2_a_pyridine_a_1.15
  geometry: R160x6:H2_a_pyridine_a_1.15
  reference_value: 1.166
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 114 H2(a)...pyridine(a) 1.25
  shortname: 114_H2_a_pyridine_a_1.25
  geometry: R160x6:H2_a_pyridine_a_1.25
  reference_value: -0.086
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 114 H2(a)...pyridine(a) 1.65
  shortname: 114_H2_a_pyridine_a_1.65
  geometry: R160x6:H2_a_pyridine_a_1.65
  reference_value: -0.767
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 115 H2(a)...pyridine(p) 1.00
  shortname: 115_H2_a_pyridine_p_1.00
  geometry: R160x6:H2_a_pyridine_p_1.00
  reference_value: 4.484
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 115 H2(a)...pyridine(p) 1.05
  shortname: 115_H2_a_pyridine_p_1.05
  geometry: R160x6:H2_a_pyridine_p_1.05
  reference_value: 2.751
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 115 H2(a)...pyridine(p) 1.10
  shortname: 115_H2_a_pyridine_p_1.10
  geometry: R160x6:H2_a_pyridine_p_1.10
  reference_value: 1.528
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 115 H2(a)...pyridine(p) 1.15
  shortname: 115_H2_a_pyridine_p_1.15
  geometry: R160x6:H2_a_pyridine_p_1.15
  reference_value: 0.682
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 115 H2(a)...pyridine(p) 1.25
  shortname: 115_H2_a_pyridine_p_1.25
  geometry: R160x6:H2_a_pyridine_p_1.25
  reference_value: -0.260
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 115 H2(a)...pyridine(p) 1.65
  shortname: 115_H2_a_pyridine_p_1.65
  geometry: R160x6:H2_a_pyridine_p_1.65
  reference_value: -0.571
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 116 H2(a)...water(a) 1.00
  shortname: 116_H2_a_water_a_1.00
  geometry: R160x6:H2_a_water_a_1.00
  reference_value: 5.151
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 116 H2(a)...water(a) 1.05
  shortname: 116_H2_a_water_a_1.05
  geometry: R160x6:H2_a_water_a_1.05
  reference_value: 3.325
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 116 H2(a)...water(a) 1.10
  shortname: 116_H2_a_water_a_1.10
  geometry: R160x6:H2_a_water_a_1.10
  reference_value: 2.016
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 116 H2(a)...water(a) 1.15
  shortname: 116_H2_a_water_a_1.15
  geometry: R160x6:H2_a_water_a_1.15
  reference_value: 1.091
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 116 H2(a)...water(a) 1.25
  shortname: 116_H2_a_water_a_1.25
  geometry: R160x6:H2_a_water_a_1.25
  reference_value: 0.016
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 116 H2(a)...water(a) 1.65
  shortname: 116_H2_a_water_a_1.65
  geometry: R160x6:H2_a_water_a_1.65
  reference_value: -0.546
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 117 H2(a)...water(l) 1.00
  shortname: 117_H2_a_water_l_1.00
  geometry: R160x6:H2_a_water_l_1.00
  reference_value: 5.561
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 117 H2(a)...water(l) 1.05
  shortname: 117_H2_a_water_l_1.05
  geometry: R160x6:H2_a_water_l_1.05
  reference_value: 4.343
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 117 H2(a)...water(l) 1.10
  shortname: 117_H2_a_water_l_1.10
  geometry: R160x6:H2_a_water_l_1.10
  reference_value: 3.394
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 117 H2(a)...water(l) 1.15
  shortname: 117_H2_a_water_l_1.15
  geometry: R160x6:H2_a_water_l_1.15
  reference_value: 2.653
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 117 H2(a)...water(l) 1.25
  shortname: 117_H2_a_water_l_1.25
  geometry: R160x6:H2_a_water_l_1.25
  reference_value: 1.628
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 117 H2(a)...water(l) 1.65
  shortname: 117_H2_a_water_l_1.65
  geometry: R160x6:H2_a_water_l_1.65
  reference_value: 0.278
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 118 H2(a)...water(p) 1.00
  shortname: 118_H2_a_water_p_1.00
  geometry: R160x6:H2_a_water_p_1.00
  reference_value: 5.340
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 118 H2(a)...water(p) 1.05
  shortname: 118_H2_a_water_p_1.05
  geometry: R160x6:H2_a_water_p_1.05
  reference_value: 3.564
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 118 H2(a)...water(p) 1.10
  shortname: 118_H2_a_water_p_1.10
  geometry: R160x6:H2_a_water_p_1.10
  reference_value: 2.282
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 118 H2(a)...water(p) 1.15
  shortname: 118_H2_a_water_p_1.15
  geometry: R160x6:H2_a_water_p_1.15
  reference_value: 1.368
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 118 H2(a)...water(p) 1.25
  shortname: 118_H2_a_water_p_1.25
  geometry: R160x6:H2_a_water_p_1.25
  reference_value: 0.283
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 118 H2(a)...water(p) 1.65
  shortname: 118_H2_a_water_p_1.65
  geometry: R160x6:H2_a_water_p_1.65
  reference_value: -0.398
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 119 methane(l)...methane(l) 1.00
  shortname: 119_CH4_l_CH4_l_1.00
  geometry: R160x6:CH4_l_CH4_l_1.00
  reference_value: 5.577
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 119 methane(l)...methane(l) 1.05
  shortname: 119_CH4_l_CH4_l_1.05
  geometry: R160x6:CH4_l_CH4_l_1.05
  reference_value: 4.206
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 119 methane(l)...methane(l) 1.10
  shortname: 119_CH4_l_CH4_l_1.10
  geometry: R160x6:CH4_l_CH4_l_1.10
  reference_value: 3.139
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 119 methane(l)...methane(l) 1.15
  shortname: 119_CH4_l_CH4_l_1.15
  geometry: R160x6:CH4_l_CH4_l_1.15
  reference_value: 2.310
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 119 methane(l)...methane(l) 1.25
  shortname: 119_CH4_l_CH4_l_1.25
  geometry: R160x6:CH4_l_CH4_l_1.25
  reference_value: 1.178
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 119 methane(l)...methane(l) 1.65
  shortname: 119_CH4_l_CH4_l_1.65
  geometry: R160x6:CH4_l_CH4_l_1.65
  reference_value: -0.147
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 120 methane(l)...methanol(a) 1.00
  shortname: 120_CH4_l_CH3OH_a_1.00
  geometry: R160x6:CH4_l_CH3OH_a_1.00
  reference_value: 4.866
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 120 methane(l)...methanol(a) 1.05
  shortname: 120_CH4_l_CH3OH_a_1.05
  geometry: R160x6:CH4_l_CH3OH_a_1.05
  reference_value: 2.993
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 120 methane(l)...methanol(a) 1.10
  shortname: 120_CH4_l_CH3OH_a_1.10
  geometry: R160x6:CH4_l_CH3OH_a_1.10
  reference_value: 1.668
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 120 methane(l)...methanol(a) 1.15
  shortname: 120_CH4_l_CH3OH_a_1.15
  geometry: R160x6:CH4_l_CH3OH_a_1.15
  reference_value: 0.748
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 120 methane(l)...methanol(a) 1.25
  shortname: 120_CH4_l_CH3OH_a_1.25
  geometry: R160x6:CH4_l_CH3OH_a_1.25
  reference_value: -0.289
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 120 methane(l)...methanol(a) 1.65
  shortname: 120_CH4_l_CH3OH_a_1.65
  geometry: R160x6:CH4_l_CH3OH_a_1.65
  reference_value: -0.668
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 121 methane(l)...methanol(p) 1.00
  shortname: 121_CH4_l_CH3OH_p_1.00
  geometry: R160x6:CH4_l_CH3OH_p_1.00
  reference_value: 4.558
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 121 methane(l)...methanol(p) 1.05
  shortname: 121_CH4_l_CH3OH_p_1.05
  geometry: R160x6:CH4_l_CH3OH_p_1.05
  reference_value: 2.811
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 121 methane(l)...methanol(p) 1.10
  shortname: 121_CH4_l_CH3OH_p_1.10
  geometry: R160x6:CH4_l_CH3OH_p_1.10
  reference_value: 1.561
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 121 methane(l)...methanol(p) 1.15
  shortname: 121_CH4_l_CH3OH_p_1.15
  geometry: R160x6:CH4_l_CH3OH_p_1.15
  reference_value: 0.682
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 121 methane(l)...methanol(p) 1.25
  shortname: 121_CH4_l_CH3OH_p_1.25
  geometry: R160x6:CH4_l_CH3OH_p_1.25
  reference_value: -0.328
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 121 methane(l)...methanol(p) 1.65
  shortname: 121_CH4_l_CH3OH_p_1.65
  geometry: R160x6:CH4_l_CH3OH_p_1.65
  reference_value: -0.713
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 122 methane(l)...pyridine(a) 1.00
  shortname: 122_CH4_l_pyridine_a_1.00
  geometry: R160x6:CH4_l_pyridine_a_1.00
  reference_value: 5.218
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 122 methane(l)...pyridine(a) 1.05
  shortname: 122_CH4_l_pyridine_a_1.05
  geometry: R160x6:CH4_l_pyridine_a_1.05
  reference_value: 3.204
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 122 methane(l)...pyridine(a) 1.10
  shortname: 122_CH4_l_pyridine_a_1.10
  geometry: R160x6:CH4_l_pyridine_a_1.10
  reference_value: 1.766
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 122 methane(l)...pyridine(a) 1.15
  shortname: 122_CH4_l_pyridine_a_1.15
  geometry: R160x6:CH4_l_pyridine_a_1.15
  reference_value: 0.756
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 122 methane(l)...pyridine(a) 1.25
  shortname: 122_CH4_l_pyridine_a_1.25
  geometry: R160x6:CH4_l_pyridine_a_1.25
  reference_value: -0.399
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 122 methane(l)...pyridine(a) 1.65
  shortname: 122_CH4_l_pyridine_a_1.65
  geometry: R160x6:CH4_l_pyridine_a_1.65
  reference_value: -0.830
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 123 methane(l)...pyridine(p) 1.00
  shortname: 123_CH4_l_pyridine_p_1.00
  geometry: R160x6:CH4_l_pyridine_p_1.00
  reference_value: 4.623
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 123 methane(l)...pyridine(p) 1.05
  shortname: 123_CH4_l_pyridine_p_1.05
  geometry: R160x6:CH4_l_pyridine_p_1.05
  reference_value: 2.686
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 123 methane(l)...pyridine(p) 1.10
  shortname: 123_CH4_l_pyridine_p_1.10
  geometry: R160x6:CH4_l_pyridine_p_1.10
  reference_value: 1.326
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 123 methane(l)...pyridine(p) 1.15
  shortname: 123_CH4_l_pyridine_p_1.15
  geometry: R160x6:CH4_l_pyridine_p_1.15
  reference_value: 0.394
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 123 methane(l)...pyridine(p) 1.25
  shortname: 123_CH4_l_pyridine_p_1.25
  geometry: R160x6:CH4_l_pyridine_p_1.25
  reference_value: -0.624
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 123 methane(l)...pyridine(p) 1.65
  shortname: 123_CH4_l_pyridine_p_1.65
  geometry: R160x6:CH4_l_pyridine_p_1.65
  reference_value: -0.808
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 124 methane(l)...water(a) 1.00
  shortname: 124_CH4_l_water_a_1.00
  geometry: R160x6:CH4_l_water_a_1.00
  reference_value: 4.808
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 124 methane(l)...water(a) 1.05
  shortname: 124_CH4_l_water_a_1.05
  geometry: R160x6:CH4_l_water_a_1.05
  reference_value: 3.010
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 124 methane(l)...water(a) 1.10
  shortname: 124_CH4_l_water_a_1.10
  geometry: R160x6:CH4_l_water_a_1.10
  reference_value: 1.743
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 124 methane(l)...water(a) 1.15
  shortname: 124_CH4_l_water_a_1.15
  geometry: R160x6:CH4_l_water_a_1.15
  reference_value: 0.864
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 124 methane(l)...water(a) 1.25
  shortname: 124_CH4_l_water_a_1.25
  geometry: R160x6:CH4_l_water_a_1.25
  reference_value: -0.128
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 124 methane(l)...water(a) 1.65
  shortname: 124_CH4_l_water_a_1.65
  geometry: R160x6:CH4_l_water_a_1.65
  reference_value: -0.539
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 125 methane(l)...water(l) 1.00
  shortname: 125_CH4_l_water_l_1.00
  geometry: R160x6:CH4_l_water_l_1.00
  reference_value: 5.722
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 125 methane(l)...water(l) 1.05
  shortname: 125_CH4_l_water_l_1.05
  geometry: R160x6:CH4_l_water_l_1.05
  reference_value: 4.372
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 125 methane(l)...water(l) 1.10
  shortname: 125_CH4_l_water_l_1.10
  geometry: R160x6:CH4_l_water_l_1.10
  reference_value: 3.324
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 125 methane(l)...water(l) 1.15
  shortname: 125_CH4_l_water_l_1.15
  geometry: R160x6:CH4_l_water_l_1.15
  reference_value: 2.511
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 125 methane(l)...water(l) 1.25
  shortname: 125_CH4_l_water_l_1.25
  geometry: R160x6:CH4_l_water_l_1.25
  reference_value: 1.399
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 125 methane(l)...water(l) 1.65
  shortname: 125_CH4_l_water_l_1.65
  geometry: R160x6:CH4_l_water_l_1.65
  reference_value: 0.036
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 126 methane(l)...water(p) 1.00
  shortname: 126_CH4_l_water_p_1.00
  geometry: R160x6:CH4_l_water_p_1.00
  reference_value: 5.073
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 126 methane(l)...water(p) 1.05
  shortname: 126_CH4_l_water_p_1.05
  geometry: R160x6:CH4_l_water_p_1.05
  reference_value: 3.286
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 126 methane(l)...water(p) 1.10
  shortname: 126_CH4_l_water_p_1.10
  geometry: R160x6:CH4_l_water_p_1.10
  reference_value: 2.017
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 126 methane(l)...water(p) 1.15
  shortname: 126_CH4_l_water_p_1.15
  geometry: R160x6:CH4_l_water_p_1.15
  reference_value: 1.128
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 126 methane(l)...water(p) 1.25
  shortname: 126_CH4_l_water_p_1.25
  geometry: R160x6:CH4_l_water_p_1.25
  reference_value: 0.103
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 126 methane(l)...water(p) 1.65
  shortname: 126_CH4_l_water_p_1.65
  geometry: R160x6:CH4_l_water_p_1.65
  reference_value: -0.431
  group: O-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 127 methanol(a)...methanol(a) 1.00
  shortname: 127_CH3OH_a_CH3OH_a_1.00
  geometry: R160x6:CH3OH_a_CH3OH_a_1.00
  reference_value: 4.647
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 127 methanol(a)...methanol(a) 1.05
  shortname: 127_CH3OH_a_CH3OH_a_1.05
  geometry: R160x6:CH3OH_a_CH3OH_a_1.05
  reference_value: 3.568
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 127 methanol(a)...methanol(a) 1.10
  shortname: 127_CH3OH_a_CH3OH_a_1.10
  geometry: R160x6:CH3OH_a_CH3OH_a_1.10
  reference_value: 2.855
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 127 methanol(a)...methanol(a) 1.15
  shortname: 127_CH3OH_a_CH3OH_a_1.15
  geometry: R160x6:CH3OH_a_CH3OH_a_1.15
  reference_value: 2.369
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 127 methanol(a)...methanol(a) 1.25
  shortname: 127_CH3OH_a_CH3OH_a_1.25
  geometry: R160x6:CH3OH_a_CH3OH_a_1.25
  reference_value: 1.773
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 127 methanol(a)...methanol(a) 1.65
  shortname: 127_CH3OH_a_CH3OH_a_1.65
  geometry: R160x6:CH3OH_a_CH3OH_a_1.65
  reference_value: 0.858
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 128 methanol(a)...methanol(p) 1.00
  shortname: 128_CH3OH_a_CH3OH_p_1.00
  geometry: R160x6:CH3OH_a_CH3OH_p_1.00
  reference_value: 4.433
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 128 methanol(a)...methanol(p) 1.05
  shortname: 128_CH3OH_a_CH3OH_p_1.05
  geometry: R160x6:CH3OH_a_CH3OH_p_1.05
  reference_value: 2.858
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 128 methanol(a)...methanol(p) 1.10
  shortname: 128_CH3OH_a_CH3OH_p_1.10
  geometry: R160x6:CH3OH_a_CH3OH_p_1.10
  reference_value: 1.846
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 128 methanol(a)...methanol(p) 1.15
  shortname: 128_CH3OH_a_CH3OH_p_1.15
  geometry: R160x6:CH3OH_a_CH3OH_p_1.15
  reference_value: 1.200
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 128 methanol(a)...methanol(p) 1.25
  shortname: 128_CH3OH_a_CH3OH_p_1.25
  geometry: R160x6:CH3OH_a_CH3OH_p_1.25
  reference_value: 0.535
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 128 methanol(a)...methanol(p) 1.65
  shortname: 128_CH3OH_a_CH3OH_p_1.65
  geometry: R160x6:CH3OH_a_CH3OH_p_1.65
  reference_value: 0.134
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 129 methanol(a)...pyridine(a) 1.00
  shortname: 129_CH3OH_a_pyridine_a_1.00
  geometry: R160x6:CH3OH_a_pyridine_a_1.00
  reference_value: 4.875
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 129 methanol(a)...pyridine(a) 1.05
  shortname: 129_CH3OH_a_pyridine_a_1.05
  geometry: R160x6:CH3OH_a_pyridine_a_1.05
  reference_value: 3.675
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 129 methanol(a)...pyridine(a) 1.10
  shortname: 129_CH3OH_a_pyridine_a_1.10
  geometry: R160x6:CH3OH_a_pyridine_a_1.10
  reference_value: 2.883
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 129 methanol(a)...pyridine(a) 1.15
  shortname: 129_CH3OH_a_pyridine_a_1.15
  geometry: R160x6:CH3OH_a_pyridine_a_1.15
  reference_value: 2.347
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 129 methanol(a)...pyridine(a) 1.25
  shortname: 129_CH3OH_a_pyridine_a_1.25
  geometry: R160x6:CH3OH_a_pyridine_a_1.25
  reference_value: 1.708
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 129 methanol(a)...pyridine(a) 1.65
  shortname: 129_CH3OH_a_pyridine_a_1.65
  geometry: R160x6:CH3OH_a_pyridine_a_1.65
  reference_value: 0.820
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 130 methanol(a)...pyridine(p) 1.00
  shortname: 130_CH3OH_a_pyridine_p_1.00
  geometry: R160x6:CH3OH_a_pyridine_p_1.00
  reference_value: 4.182
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 130 methanol(a)...pyridine(p) 1.05
  shortname: 130_CH3OH_a_pyridine_p_1.05
  geometry: R160x6:CH3OH_a_pyridine_p_1.05
  reference_value: 2.324
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 130 methanol(a)...pyridine(p) 1.10
  shortname: 130_CH3OH_a_pyridine_p_1.10
  geometry: R160x6:CH3OH_a_pyridine_p_1.10
  reference_value: 1.193
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 130 methanol(a)...pyridine(p) 1.15
  shortname: 130_CH3OH_a_pyridine_p_1.15
  geometry: R160x6:CH3OH_a_pyridine_p_1.15
  reference_value: 0.531
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 130 methanol(a)...pyridine(p) 1.25
  shortname: 130_CH3OH_a_pyridine_p_1.25
  geometry: R160x6:CH3OH_a_pyridine_p_1.25
  reference_value: -0.013
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 130 methanol(a)...pyridine(p) 1.65
  shortname: 130_CH3OH_a_pyridine_p_1.65
  geometry: R160x6:CH3OH_a_pyridine_p_1.65
  reference_value: 0.130
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 131 methanol(a)...water(a) 1.00
  shortname: 131_CH3OH_a_water_a_1.00
  geometry: R160x6:CH3OH_a_water_a_1.00
  reference_value: 4.554
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 131 methanol(a)...water(a) 1.05
  shortname: 131_CH3OH_a_water_a_1.05
  geometry: R160x6:CH3OH_a_water_a_1.05
  reference_value: 3.537
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 131 methanol(a)...water(a) 1.10
  shortname: 131_CH3OH_a_water_a_1.10
  geometry: R160x6:CH3OH_a_water_a_1.10
  reference_value: 2.862
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 131 methanol(a)...water(a) 1.15
  shortname: 131_CH3OH_a_water_a_1.15
  geometry: R160x6:CH3OH_a_water_a_1.15
  reference_value: 2.397
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 131 methanol(a)...water(a) 1.25
  shortname: 131_CH3OH_a_water_a_1.25
  geometry: R160x6:CH3OH_a_water_a_1.25
  reference_value: 1.817
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 131 methanol(a)...water(a) 1.65
  shortname: 131_CH3OH_a_water_a_1.65
  geometry: R160x6:CH3OH_a_water_a_1.65
  reference_value: 0.887
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 132 methanol(a)...water(p) 1.00
  shortname: 132_CH3OH_a_water_p_1.00
  geometry: R160x6:CH3OH_a_water_p_1.00
  reference_value: 4.864
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 132 methanol(a)...water(p) 1.05
  shortname: 132_CH3OH_a_water_p_1.05
  geometry: R160x6:CH3OH_a_water_p_1.05
  reference_value: 3.297
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 132 methanol(a)...water(p) 1.10
  shortname: 132_CH3OH_a_water_p_1.10
  geometry: R160x6:CH3OH_a_water_p_1.10
  reference_value: 2.291
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 132 methanol(a)...water(p) 1.15
  shortname: 132_CH3OH_a_water_p_1.15
  geometry: R160x6:CH3OH_a_water_p_1.15
  reference_value: 1.641
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 132 methanol(a)...water(p) 1.25
  shortname: 132_CH3OH_a_water_p_1.25
  geometry: R160x6:CH3OH_a_water_p_1.25
  reference_value: 0.936
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 132 methanol(a)...water(p) 1.65
  shortname: 132_CH3OH_a_water_p_1.65
  geometry: R160x6:CH3OH_a_water_p_1.65
  reference_value: 0.292
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 133 methanol(p)...methanol(p) 1.00
  shortname: 133_CH3OH_p_CH3OH_p_1.00
  geometry: R160x6:CH3OH_p_CH3OH_p_1.00
  reference_value: 4.375
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 133 methanol(p)...methanol(p) 1.05
  shortname: 133_CH3OH_p_CH3OH_p_1.05
  geometry: R160x6:CH3OH_p_CH3OH_p_1.05
  reference_value: 2.593
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 133 methanol(p)...methanol(p) 1.10
  shortname: 133_CH3OH_p_CH3OH_p_1.10
  geometry: R160x6:CH3OH_p_CH3OH_p_1.10
  reference_value: 1.445
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 133 methanol(p)...methanol(p) 1.15
  shortname: 133_CH3OH_p_CH3OH_p_1.15
  geometry: R160x6:CH3OH_p_CH3OH_p_1.15
  reference_value: 0.717
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 133 methanol(p)...methanol(p) 1.25
  shortname: 133_CH3OH_p_CH3OH_p_1.25
  geometry: R160x6:CH3OH_p_CH3OH_p_1.25
  reference_value: -0.001
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 133 methanol(p)...methanol(p) 1.65
  shortname: 133_CH3OH_p_CH3OH_p_1.65
  geometry: R160x6:CH3OH_p_CH3OH_p_1.65
  reference_value: -0.172
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 134 methanol(p)...pyridine(a) 1.00
  shortname: 134_CH3OH_p_pyridine_a_1.00
  geometry: R160x6:CH3OH_p_pyridine_a_1.00
  reference_value: 4.992
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 134 methanol(p)...pyridine(a) 1.05
  shortname: 134_CH3OH_p_pyridine_a_1.05
  geometry: R160x6:CH3OH_p_pyridine_a_1.05
  reference_value: 3.283
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 134 methanol(p)...pyridine(a) 1.10
  shortname: 134_CH3OH_p_pyridine_a_1.10
  geometry: R160x6:CH3OH_p_pyridine_a_1.10
  reference_value: 2.157
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 134 methanol(p)...pyridine(a) 1.15
  shortname: 134_CH3OH_p_pyridine_a_1.15
  geometry: R160x6:CH3OH_p_pyridine_a_1.15
  reference_value: 1.420
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 134 methanol(p)...pyridine(a) 1.25
  shortname: 134_CH3OH_p_pyridine_a_1.25
  geometry: R160x6:CH3OH_p_pyridine_a_1.25
  reference_value: 0.633
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 134 methanol(p)...pyridine(a) 1.65
  shortname: 134_CH3OH_p_pyridine_a_1.65
  geometry: R160x6:CH3OH_p_pyridine_a_1.65
  reference_value: 0.124
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 135 methanol(p)...pyridine(p) 1.00
  shortname: 135_CH3OH_p_pyridine_p_1.00
  geometry: R160x6:CH3OH_p_pyridine_p_1.00
  reference_value: 4.326
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 135 methanol(p)...pyridine(p) 1.05
  shortname: 135_CH3OH_p_pyridine_p_1.05
  geometry: R160x6:CH3OH_p_pyridine_p_1.05
  reference_value: 1.988
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 135 methanol(p)...pyridine(p) 1.10
  shortname: 135_CH3OH_p_pyridine_p_1.10
  geometry: R160x6:CH3OH_p_pyridine_p_1.10
  reference_value: 0.500
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 135 methanol(p)...pyridine(p) 1.15
  shortname: 135_CH3OH_p_pyridine_p_1.15
  geometry: R160x6:CH3OH_p_pyridine_p_1.15
  reference_value: -0.408
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 135 methanol(p)...pyridine(p) 1.25
  shortname: 135_CH3OH_p_pyridine_p_1.25
  geometry: R160x6:CH3OH_p_pyridine_p_1.25
  reference_value: -1.189
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 135 methanol(p)...pyridine(p) 1.65
  shortname: 135_CH3OH_p_pyridine_p_1.65
  geometry: R160x6:CH3OH_p_pyridine_p_1.65
  reference_value: -0.719
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 136 methanol(p)...water(a) 1.00
  shortname: 136_CH3OH_p_water_a_1.00
  geometry: R160x6:CH3OH_p_water_a_1.00
  reference_value: 4.419
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 136 methanol(p)...water(a) 1.05
  shortname: 136_CH3OH_p_water_a_1.05
  geometry: R160x6:CH3OH_p_water_a_1.05
  reference_value: 2.935
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 136 methanol(p)...water(a) 1.10
  shortname: 136_CH3OH_p_water_a_1.10
  geometry: R160x6:CH3OH_p_water_a_1.10
  reference_value: 1.976
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 136 methanol(p)...water(a) 1.15
  shortname: 136_CH3OH_p_water_a_1.15
  geometry: R160x6:CH3OH_p_water_a_1.15
  reference_value: 1.360
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 136 methanol(p)...water(a) 1.25
  shortname: 136_CH3OH_p_water_a_1.25
  geometry: R160x6:CH3OH_p_water_a_1.25
  reference_value: 0.710
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 136 methanol(p)...water(a) 1.65
  shortname: 136_CH3OH_p_water_a_1.65
  geometry: R160x6:CH3OH_p_water_a_1.65
  reference_value: 0.232
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 137 methanol(p)...water(p) 1.00
  shortname: 137_CH3OH_p_water_p_1.00
  geometry: R160x6:CH3OH_p_water_p_1.00
  reference_value: 4.558
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 137 methanol(p)...water(p) 1.05
  shortname: 137_CH3OH_p_water_p_1.05
  geometry: R160x6:CH3OH_p_water_p_1.05
  reference_value: 2.659
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 137 methanol(p)...water(p) 1.10
  shortname: 137_CH3OH_p_water_p_1.10
  geometry: R160x6:CH3OH_p_water_p_1.10
  reference_value: 1.431
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 137 methanol(p)...water(p) 1.15
  shortname: 137_CH3OH_p_water_p_1.15
  geometry: R160x6:CH3OH_p_water_p_1.15
  reference_value: 0.647
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 137 methanol(p)...water(p) 1.25
  shortname: 137_CH3OH_p_water_p_1.25
  geometry: R160x6:CH3OH_p_water_p_1.25
  reference_value: -0.139
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 137 methanol(p)...water(p) 1.65
  shortname: 137_CH3OH_p_water_p_1.65
  geometry: R160x6:CH3OH_p_water_p_1.65
  reference_value: -0.368
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 138 N2(a)...ammonia(a) 1.00
  shortname: 138_N2_a_NH3_a_1.00
  geometry: R160x6:N2_a_NH3_a_1.00
  reference_value: 4.498
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 138 N2(a)...ammonia(a) 1.05
  shortname: 138_N2_a_NH3_a_1.05
  geometry: R160x6:N2_a_NH3_a_1.05
  reference_value: 2.925
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 138 N2(a)...ammonia(a) 1.10
  shortname: 138_N2_a_NH3_a_1.10
  geometry: R160x6:N2_a_NH3_a_1.10
  reference_value: 1.917
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 138 N2(a)...ammonia(a) 1.15
  shortname: 138_N2_a_NH3_a_1.15
  geometry: R160x6:N2_a_NH3_a_1.15
  reference_value: 1.274
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 138 N2(a)...ammonia(a) 1.25
  shortname: 138_N2_a_NH3_a_1.25
  geometry: R160x6:N2_a_NH3_a_1.25
  reference_value: 0.604
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 138 N2(a)...ammonia(a) 1.65
  shortname: 138_N2_a_NH3_a_1.65
  geometry: R160x6:N2_a_NH3_a_1.65
  reference_value: 0.129
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 139 N2(a)...benzene(p) 1.00
  shortname: 139_N2_a_benzene_p_1.00
  geometry: R160x6:N2_a_benzene_p_1.00
  reference_value: 4.927
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 139 N2(a)...benzene(p) 1.05
  shortname: 139_N2_a_benzene_p_1.05
  geometry: R160x6:N2_a_benzene_p_1.05
  reference_value: 2.755
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 139 N2(a)...benzene(p) 1.10
  shortname: 139_N2_a_benzene_p_1.10
  geometry: R160x6:N2_a_benzene_p_1.10
  reference_value: 1.383
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 139 N2(a)...benzene(p) 1.15
  shortname: 139_N2_a_benzene_p_1.15
  geometry: R160x6:N2_a_benzene_p_1.15
  reference_value: 0.542
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 139 N2(a)...benzene(p) 1.25
  shortname: 139_N2_a_benzene_p_1.25
  geometry: R160x6:N2_a_benzene_p_1.25
  reference_value: -0.226
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 139 N2(a)...benzene(p) 1.65
  shortname: 139_N2_a_benzene_p_1.65
  geometry: R160x6:N2_a_benzene_p_1.65
  reference_value: -0.222
  group: N-C
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 140 N2(a)...formaldehyde(l) 1.00
  shortname: 140_N2_a_HCHO_l_1.00
  geometry: R160x6:N2_a_HCHO_l_1.00
  reference_value: 4.371
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 140 N2(a)...formaldehyde(l) 1.05
  shortname: 140_N2_a_HCHO_l_1.05
  geometry: R160x6:N2_a_HCHO_l_1.05
  reference_value: 2.635
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 140 N2(a)...formaldehyde(l) 1.10
  shortname: 140_N2_a_HCHO_l_1.10
  geometry: R160x6:N2_a_HCHO_l_1.10
  reference_value: 1.572
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 140 N2(a)...formaldehyde(l) 1.15
  shortname: 140_N2_a_HCHO_l_1.15
  geometry: R160x6:N2_a_HCHO_l_1.15
  reference_value: 0.930
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 140 N2(a)...formaldehyde(l) 1.25
  shortname: 140_N2_a_HCHO_l_1.25
  geometry: R160x6:N2_a_HCHO_l_1.25
  reference_value: 0.327
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 140 N2(a)...formaldehyde(l) 1.65
  shortname: 140_N2_a_HCHO_l_1.65
  geometry: R160x6:N2_a_HCHO_l_1.65
  reference_value: 0.070
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 141 N2(a)...formaldehyde(p) 1.00
  shortname: 141_N2_a_HCHO_p_1.00
  geometry: R160x6:N2_a_HCHO_p_1.00
  reference_value: 4.326
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 141 N2(a)...formaldehyde(p) 1.05
  shortname: 141_N2_a_HCHO_p_1.05
  geometry: R160x6:N2_a_HCHO_p_1.05
  reference_value: 2.507
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 141 N2(a)...formaldehyde(p) 1.10
  shortname: 141_N2_a_HCHO_p_1.10
  geometry: R160x6:N2_a_HCHO_p_1.10
  reference_value: 1.375
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 141 N2(a)...formaldehyde(p) 1.15
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  geometry: R160x6:N2_a_HCHO_p_1.15
  reference_value: 0.686
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 141 N2(a)...formaldehyde(p) 1.25
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  geometry: R160x6:N2_a_HCHO_p_1.25
  reference_value: 0.045
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 141 N2(a)...formaldehyde(p) 1.65
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  geometry: R160x6:N2_a_HCHO_p_1.65
  reference_value: -0.098
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 142 N2(a)...methane(l) 1.00
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  geometry: R160x6:N2_a_CH4_l_1.00
  reference_value: 5.058
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 142 N2(a)...methane(l) 1.05
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  geometry: R160x6:N2_a_CH4_l_1.05
  reference_value: 3.324
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 142 N2(a)...methane(l) 1.10
  shortname: 142_N2_a_CH4_l_1.10
  geometry: R160x6:N2_a_CH4_l_1.10
  reference_value: 2.108
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 142 N2(a)...methane(l) 1.15
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  geometry: R160x6:N2_a_CH4_l_1.15
  reference_value: 1.265
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 142 N2(a)...methane(l) 1.25
  shortname: 142_N2_a_CH4_l_1.25
  geometry: R160x6:N2_a_CH4_l_1.25
  reference_value: 0.305
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_CH4_l_1.65
  reference_value: -0.245
  group: N-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 143 N2(a)...methanol(a) 1.00
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  geometry: R160x6:N2_a_CH3OH_a_1.00
  reference_value: 4.458
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 143 N2(a)...methanol(a) 1.05
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  geometry: R160x6:N2_a_CH3OH_a_1.05
  reference_value: 2.759
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 143 N2(a)...methanol(a) 1.10
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  geometry: R160x6:N2_a_CH3OH_a_1.10
  reference_value: 1.701
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 143 N2(a)...methanol(a) 1.15
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  geometry: R160x6:N2_a_CH3OH_a_1.15
  reference_value: 1.050
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 143 N2(a)...methanol(a) 1.25
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  geometry: R160x6:N2_a_CH3OH_a_1.25
  reference_value: 0.413
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 143 N2(a)...methanol(a) 1.65
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  geometry: R160x6:N2_a_CH3OH_a_1.65
  reference_value: 0.082
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 144 N2(a)...methanol(p) 1.00
  shortname: 144_N2_a_CH3OH_p_1.00
  geometry: R160x6:N2_a_CH3OH_p_1.00
  reference_value: 4.704
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 144 N2(a)...methanol(p) 1.05
  shortname: 144_N2_a_CH3OH_p_1.05
  geometry: R160x6:N2_a_CH3OH_p_1.05
  reference_value: 2.862
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 144 N2(a)...methanol(p) 1.10
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  geometry: R160x6:N2_a_CH3OH_p_1.10
  reference_value: 1.673
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 144 N2(a)...methanol(p) 1.15
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  geometry: R160x6:N2_a_CH3OH_p_1.15
  reference_value: 0.917
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 144 N2(a)...methanol(p) 1.25
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  geometry: R160x6:N2_a_CH3OH_p_1.25
  reference_value: 0.161
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 144 N2(a)...methanol(p) 1.65
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  geometry: R160x6:N2_a_CH3OH_p_1.65
  reference_value: -0.110
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 145 N2(a)...N2(a) 1.00
  shortname: 145_N2_a_N2_a_1.00
  geometry: R160x6:N2_a_N2_a_1.00
  reference_value: 4.628
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 145 N2(a)...N2(a) 1.05
  shortname: 145_N2_a_N2_a_1.05
  geometry: R160x6:N2_a_N2_a_1.05
  reference_value: 2.741
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 145 N2(a)...N2(a) 1.10
  shortname: 145_N2_a_N2_a_1.10
  geometry: R160x6:N2_a_N2_a_1.10
  reference_value: 1.577
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 145 N2(a)...N2(a) 1.15
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  geometry: R160x6:N2_a_N2_a_1.15
  reference_value: 0.870
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 145 N2(a)...N2(a) 1.25
  shortname: 145_N2_a_N2_a_1.25
  geometry: R160x6:N2_a_N2_a_1.25
  reference_value: 0.205
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_N2_a_1.65
  reference_value: -0.042
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 146_N2_a_pyridine_a_1.00
  geometry: R160x6:N2_a_pyridine_a_1.00
  reference_value: 4.789
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 146 N2(a)...pyridine(a) 1.05
  shortname: 146_N2_a_pyridine_a_1.05
  geometry: R160x6:N2_a_pyridine_a_1.05
  reference_value: 3.024
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 146_N2_a_pyridine_a_1.10
  geometry: R160x6:N2_a_pyridine_a_1.10
  reference_value: 1.902
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_pyridine_a_1.15
  reference_value: 1.195
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 146 N2(a)...pyridine(a) 1.25
  shortname: 146_N2_a_pyridine_a_1.25
  geometry: R160x6:N2_a_pyridine_a_1.25
  reference_value: 0.477
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_pyridine_a_1.65
  reference_value: 0.064
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 147_N2_a_pyridine_p_1.00
  geometry: R160x6:N2_a_pyridine_p_1.00
  reference_value: 4.651
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 147_N2_a_pyridine_p_1.05
  geometry: R160x6:N2_a_pyridine_p_1.05
  reference_value: 2.482
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 147_N2_a_pyridine_p_1.10
  geometry: R160x6:N2_a_pyridine_p_1.10
  reference_value: 1.143
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_pyridine_p_1.15
  reference_value: 0.344
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_pyridine_p_1.25
  reference_value: -0.344
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_pyridine_p_1.65
  reference_value: -0.228
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 148_N2_a_water_a_1.00
  geometry: R160x6:N2_a_water_a_1.00
  reference_value: 4.351
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_water_a_1.05
  reference_value: 2.719
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_water_a_1.10
  reference_value: 1.704
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_water_a_1.15
  reference_value: 1.079
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_water_a_1.25
  reference_value: 0.465
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_water_a_1.65
  reference_value: 0.112
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_water_p_1.00
  reference_value: 4.778
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_water_p_1.05
  reference_value: 3.007
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_water_p_1.10
  reference_value: 1.882
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_water_p_1.15
  reference_value: 1.171
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_water_p_1.25
  reference_value: 0.449
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:N2_a_water_p_1.65
  reference_value: 0.028
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:pyridine_a_pyridine_a_1.00
  reference_value: 4.915
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 150_pyridine_a_pyridine_a_1.05
  geometry: R160x6:pyridine_a_pyridine_a_1.05
  reference_value: 3.794
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 150_pyridine_a_pyridine_a_1.10
  geometry: R160x6:pyridine_a_pyridine_a_1.10
  reference_value: 3.033
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 150_pyridine_a_pyridine_a_1.15
  geometry: R160x6:pyridine_a_pyridine_a_1.15
  reference_value: 2.502
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:pyridine_a_pyridine_a_1.25
  reference_value: 1.835
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 150_pyridine_a_pyridine_a_1.65
  geometry: R160x6:pyridine_a_pyridine_a_1.65
  reference_value: 0.833
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 151_pyridine_a_pyridine_p_1.00
  geometry: R160x6:pyridine_a_pyridine_p_1.00
  reference_value: 4.822
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 151_pyridine_a_pyridine_p_1.05
  geometry: R160x6:pyridine_a_pyridine_p_1.05
  reference_value: 2.702
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 151_pyridine_a_pyridine_p_1.10
  geometry: R160x6:pyridine_a_pyridine_p_1.10
  reference_value: 1.393
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 151_pyridine_a_pyridine_p_1.15
  geometry: R160x6:pyridine_a_pyridine_p_1.15
  reference_value: 0.616
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 151_pyridine_a_pyridine_p_1.25
  geometry: R160x6:pyridine_a_pyridine_p_1.25
  reference_value: -0.038
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 151_pyridine_a_pyridine_p_1.65
  geometry: R160x6:pyridine_a_pyridine_p_1.65
  reference_value: 0.112
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 152_pyridine_a_water_a_1.00
  geometry: R160x6:pyridine_a_water_a_1.00
  reference_value: 4.813
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 152_pyridine_a_water_a_1.05
  geometry: R160x6:pyridine_a_water_a_1.05
  reference_value: 3.690
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 152_pyridine_a_water_a_1.10
  geometry: R160x6:pyridine_a_water_a_1.10
  reference_value: 2.941
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 152_pyridine_a_water_a_1.15
  geometry: R160x6:pyridine_a_water_a_1.15
  reference_value: 2.429
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 152_pyridine_a_water_a_1.25
  geometry: R160x6:pyridine_a_water_a_1.25
  reference_value: 1.801
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 152_pyridine_a_water_a_1.65
  geometry: R160x6:pyridine_a_water_a_1.65
  reference_value: 0.867
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 153_pyridine_a_water_p_1.00
  geometry: R160x6:pyridine_a_water_p_1.00
  reference_value: 5.213
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 153_pyridine_a_water_p_1.05
  geometry: R160x6:pyridine_a_water_p_1.05
  reference_value: 3.682
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 153_pyridine_a_water_p_1.10
  geometry: R160x6:pyridine_a_water_p_1.10
  reference_value: 2.668
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 153_pyridine_a_water_p_1.15
  geometry: R160x6:pyridine_a_water_p_1.15
  reference_value: 1.989
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 153_pyridine_a_water_p_1.25
  geometry: R160x6:pyridine_a_water_p_1.25
  reference_value: 1.208
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:pyridine_a_water_p_1.65
  reference_value: 0.374
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:pyridine_p_pyridine_p_1.00
  reference_value: 4.209
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 154_pyridine_p_pyridine_p_1.05
  geometry: R160x6:pyridine_p_pyridine_p_1.05
  reference_value: 1.417
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: R160x6:pyridine_p_pyridine_p_1.10
  reference_value: -0.249
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 154 pyridine(p)...pyridine(p) 1.15
  shortname: 154_pyridine_p_pyridine_p_1.15
  geometry: R160x6:pyridine_p_pyridine_p_1.15
  reference_value: -1.179
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 154 pyridine(p)...pyridine(p) 1.25
  shortname: 154_pyridine_p_pyridine_p_1.25
  geometry: R160x6:pyridine_p_pyridine_p_1.25
  reference_value: -1.804
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 154 pyridine(p)...pyridine(p) 1.65
  shortname: 154_pyridine_p_pyridine_p_1.65
  geometry: R160x6:pyridine_p_pyridine_p_1.65
  reference_value: -0.761
  group: N-N
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 155 pyridine(p)...water(a) 1.00
  shortname: 155_pyridine_p_water_a_1.00
  geometry: R160x6:pyridine_p_water_a_1.00
  reference_value: 4.146
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 155 pyridine(p)...water(a) 1.05
  shortname: 155_pyridine_p_water_a_1.05
  geometry: R160x6:pyridine_p_water_a_1.05
  reference_value: 2.456
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 155 pyridine(p)...water(a) 1.10
  shortname: 155_pyridine_p_water_a_1.10
  geometry: R160x6:pyridine_p_water_a_1.10
  reference_value: 1.428
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 155 pyridine(p)...water(a) 1.15
  shortname: 155_pyridine_p_water_a_1.15
  geometry: R160x6:pyridine_p_water_a_1.15
  reference_value: 0.822
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 155 pyridine(p)...water(a) 1.25
  shortname: 155_pyridine_p_water_a_1.25
  geometry: R160x6:pyridine_p_water_a_1.25
  reference_value: 0.306
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 155 pyridine(p)...water(a) 1.65
  shortname: 155_pyridine_p_water_a_1.65
  geometry: R160x6:pyridine_p_water_a_1.65
  reference_value: 0.288
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 156 pyridine(p)...water(p) 1.00
  shortname: 156_pyridine_p_water_p_1.00
  geometry: R160x6:pyridine_p_water_p_1.00
  reference_value: 4.484
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 156 pyridine(p)...water(p) 1.05
  shortname: 156_pyridine_p_water_p_1.05
  geometry: R160x6:pyridine_p_water_p_1.05
  reference_value: 2.397
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 156 pyridine(p)...water(p) 1.10
  shortname: 156_pyridine_p_water_p_1.10
  geometry: R160x6:pyridine_p_water_p_1.10
  reference_value: 1.096
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 156 pyridine(p)...water(p) 1.15
  shortname: 156_pyridine_p_water_p_1.15
  geometry: R160x6:pyridine_p_water_p_1.15
  reference_value: 0.310
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 156 pyridine(p)...water(p) 1.25
  shortname: 156_pyridine_p_water_p_1.25
  geometry: R160x6:pyridine_p_water_p_1.25
  reference_value: -0.387
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 156 pyridine(p)...water(p) 1.65
  shortname: 156_pyridine_p_water_p_1.65
  geometry: R160x6:pyridine_p_water_p_1.65
  reference_value: -0.310
  group: N-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 157 water(a)...water(a) 1.00
  shortname: 157_water_a_water_a_1.00
  geometry: R160x6:water_a_water_a_1.00
  reference_value: 4.459
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 157 water(a)...water(a) 1.05
  shortname: 157_water_a_water_a_1.05
  geometry: R160x6:water_a_water_a_1.05
  reference_value: 3.495
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 157 water(a)...water(a) 1.10
  shortname: 157_water_a_water_a_1.10
  geometry: R160x6:water_a_water_a_1.10
  reference_value: 2.851
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 157 water(a)...water(a) 1.15
  shortname: 157_water_a_water_a_1.15
  geometry: R160x6:water_a_water_a_1.15
  reference_value: 2.406
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 157 water(a)...water(a) 1.25
  shortname: 157_water_a_water_a_1.25
  geometry: R160x6:water_a_water_a_1.25
  reference_value: 1.842
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 157 water(a)...water(a) 1.65
  shortname: 157_water_a_water_a_1.65
  geometry: R160x6:water_a_water_a_1.65
  reference_value: 0.907
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 158 water(a)...water(p) 1.00
  shortname: 158_water_a_water_p_1.00
  geometry: R160x6:water_a_water_p_1.00
  reference_value: 4.891
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 158 water(a)...water(p) 1.05
  shortname: 158_water_a_water_p_1.05
  geometry: R160x6:water_a_water_p_1.05
  reference_value: 3.389
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 158 water(a)...water(p) 1.10
  shortname: 158_water_a_water_p_1.10
  geometry: R160x6:water_a_water_p_1.10
  reference_value: 2.419
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 158 water(a)...water(p) 1.15
  shortname: 158_water_a_water_p_1.15
  geometry: R160x6:water_a_water_p_1.15
  reference_value: 1.787
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 158 water(a)...water(p) 1.25
  shortname: 158_water_a_water_p_1.25
  geometry: R160x6:water_a_water_p_1.25
  reference_value: 1.085
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 158 water(a)...water(p) 1.65
  shortname: 158_water_a_water_p_1.65
  geometry: R160x6:water_a_water_p_1.65
  reference_value: 0.370
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 159 water(l)...water(l) 1.00
  shortname: 159_water_l_water_l_1.00
  geometry: R160x6:water_l_water_l_1.00
  reference_value: 6.255
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 159 water(l)...water(l) 1.05
  shortname: 159_water_l_water_l_1.05
  geometry: R160x6:water_l_water_l_1.05
  reference_value: 5.268
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 159 water(l)...water(l) 1.10
  shortname: 159_water_l_water_l_1.10
  geometry: R160x6:water_l_water_l_1.10
  reference_value: 4.484
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 159 water(l)...water(l) 1.15
  shortname: 159_water_l_water_l_1.15
  geometry: R160x6:water_l_water_l_1.15
  reference_value: 3.855
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 159 water(l)...water(l) 1.25
  shortname: 159_water_l_water_l_1.25
  geometry: R160x6:water_l_water_l_1.25
  reference_value: 2.934
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 159 water(l)...water(l) 1.65
  shortname: 159_water_l_water_l_1.65
  geometry: R160x6:water_l_water_l_1.65
  reference_value: 1.307
  group: H-H
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 160 water(p)...water(p) 1.00
  shortname: 160_water_p_water_p_1.00
  geometry: R160x6:water_p_water_p_1.00
  reference_value: 4.931
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 160 water(p)...water(p) 1.05
  shortname: 160_water_p_water_p_1.05
  geometry: R160x6:water_p_water_p_1.05
  reference_value: 2.949
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 160 water(p)...water(p) 1.10
  shortname: 160_water_p_water_p_1.10
  geometry: R160x6:water_p_water_p_1.10
  reference_value: 1.683
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 160 water(p)...water(p) 1.15
  shortname: 160_water_p_water_p_1.15
  geometry: R160x6:water_p_water_p_1.15
  reference_value: 0.880
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 160 water(p)...water(p) 1.25
  shortname: 160_water_p_water_p_1.25
  geometry: R160x6:water_p_water_p_1.25
  reference_value: 0.062
  group: O-O
  tags: "Repulsion"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 160 water(p)...water(p) 1.65
  shortname: 160_water_p_water_p_1.65
  geometry: R160x6:water_p_water_p_1.65
  reference_value: -0.323
  group: O-O
  tags: "Repulsion"

#===============================================================================
# Plots
#===============================================================================

plots:
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "01 acetylene(a)...acetylene(a)"
  filename: 01_C2H2_a_C2H2_a
  first: 0
  last: 5
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "02 acetylene(a)...ammonia(l)"
  filename: 02_C2H2_a_NH3_l
  first: 6
  last: 11
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "03 acetylene(a)...benzene(p)"
  filename: 03_C2H2_a_benzene_p
  first: 12
  last: 17
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "04 acetylene(a)...ethylene(a)"
  filename: 04_C2H2_a_C2H4_a
  first: 18
  last: 23
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "05 acetylene(a)...ethylene(p)"
  filename: 05_C2H2_a_C2H4_p
  first: 24
  last: 29
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "06 acetylene(a)...formaldehyde_c(p)"
  filename: 06_C2H2_a_HCHO_c_p
  first: 30
  last: 35
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "07 acetylene(a)...methane(l)"
  filename: 07_C2H2_a_CH4_l
  first: 36
  last: 41
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "08 acetylene(a)...water(l)"
  filename: 08_C2H2_a_water_l
  first: 42
  last: 47
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "09 acetylene(p)...acetylene(a)"
  filename: 09_C2H2_p_C2H2_a
  first: 48
  last: 53
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "10 acetylene(p)...acetylene(p)"
  filename: 10_C2H2_p_C2H2_p
  first: 54
  last: 59
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "11 acetylene(p)...ammonia(l)"
  filename: 11_C2H2_p_NH3_l
  first: 60
  last: 65
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "12 acetylene(p)...benzene(p)"
  filename: 12_C2H2_p_benzene_p
  first: 66
  last: 71
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "13 acetylene(p)...ethylene(a)"
  filename: 13_C2H2_p_C2H4_a
  first: 72
  last: 77
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "14 acetylene(p)...ethylene(p)"
  filename: 14_C2H2_p_C2H4_p
  first: 78
  last: 83
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "15 acetylene(p)...formaldehyde_c(p)"
  filename: 15_C2H2_p_HCHO_c_p
  first: 84
  last: 89
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "16 acetylene(p)...methane(l)"
  filename: 16_C2H2_p_CH4_l
  first: 90
  last: 95
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "17 acetylene(p)...water(l)"
  filename: 17_C2H2_p_water_l
  first: 96
  last: 101
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "18 ammonia(a)...ammonia(a)"
  filename: 18_NH3_a_NH3_a
  first: 102
  last: 107
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "19 ammonia(a)...benzene(p)"
  filename: 19_NH3_a_benzene_p
  first: 108
  last: 113
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "20 ammonia(a)...formaldehyde(l)"
  filename: 20_NH3_a_HCHO_l
  first: 114
  last: 119
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "21 ammonia(a)...formaldehyde(p)"
  filename: 21_NH3_a_HCHO_p
  first: 120
  last: 125
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "22 ammonia(a)...methane(l)"
  filename: 22_NH3_l_CH4_l
  first: 126
  last: 131
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "23 ammonia(a)...methanol(a)"
  filename: 23_NH3_a_CH3OH_a
  first: 132
  last: 137
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "24 ammonia(a)...methanol(p)"
  filename: 24_NH3_a_CH3OH_p
  first: 138
  last: 143
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "25 ammonia(a)...pyridine(a)"
  filename: 25_NH3_a_pyridine_a
  first: 144
  last: 149
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "26 ammonia(a)...pyridine(p)"
  filename: 26_NH3_a_pyridine_p
  first: 150
  last: 155
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "27 ammonia(a)...water(a)"
  filename: 27_NH3_a_water_a
  first: 156
  last: 161
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "28 ammonia(a)...water(p)"
  filename: 28_NH3_a_water_p
  first: 162
  last: 167
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "29 ammonia(l)...ammonia(l)"
  filename: 29_NH3_l_NH3_l
  first: 168
  last: 173
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "30 ammonia(l)...benzene(p)"
  filename: 30_NH3_l_benzene_p
  first: 174
  last: 179
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "31 ammonia(l)...ethylene(a)"
  filename: 31_NH3_l_C2H4_a
  first: 180
  last: 185
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "32 ammonia(l)...ethylene(p)"
  filename: 32_NH3_l_C2H4_p
  first: 186
  last: 191
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "33 ammonia(l)...formaldehyde_c(p)"
  filename: 33_NH3_l_HCHO_c_p
  first: 192
  last: 197
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "34 ammonia(l)...methane(l)"
  filename: 34_NH3_l_CH4_l
  first: 198
  last: 203
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "35 ammonia(l)...water(l)"
  filename: 35_NH3_l_water_l
  first: 204
  last: 209
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "36 benzene(p)...benzene(p)"
  filename: 36_benzene_p_benzene_p
  first: 210
  last: 215
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "37 benzene(p)...ethylene(a)"
  filename: 37_benzene_p_C2H4_a
  first: 216
  last: 221
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "38 benzene(p)...formaldehyde(l)"
  filename: 38_benzene_p_HCHO_l
  first: 222
  last: 227
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "39 benzene(p)...formaldehyde(p)"
  filename: 39_benzene_p_HCHO_p
  first: 228
  last: 233
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "40 benzene(p)...methane(l)"
  filename: 40_benzene_p_CH4_l
  first: 234
  last: 239
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "41 benzene(p)...methanol(a)"
  filename: 41_benzene_p_CH3OH_a
  first: 240
  last: 245
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "42 benzene(p)...methanol(p)"
  filename: 42_benzene_p_CH3OH_p
  first: 246
  last: 251
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "43 benzene(p)...pyridine(a)"
  filename: 43_benzene_p_pyridine_a
  first: 252
  last: 257
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "44 benzene(p)...water(a)"
  filename: 44_benzene_p_water_a
  first: 258
  last: 263
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "45 benzene(p)...water(l)"
  filename: 45_benzene_p_water_l
  first: 264
  last: 269
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "46 benzene(p)...water(p)"
  filename: 46_benzene_p_water_p
  first: 270
  last: 275
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "47 CO(a)...acetylene(a)"
  filename: 47_CO_a_C2H2_a
  first: 276
  last: 281
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "48 CO(a)...acetylene(p)"
  filename: 48_CO_a_C2H2_p
  first: 282
  last: 287
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "49 CO(a)...ammonia(a)"
  filename: 49_CO_a_NH3_a
  first: 288
  last: 293
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "50 CO(a)...ammonia(l)"
  filename: 50_CO_a_NH3_l
  first: 294
  last: 299
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "51 CO(a)...benzene(p)"
  filename: 51_CO_a_benzene_p
  first: 300
  last: 305
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "52 CO(a)...CO(a)"
  filename: 52_CO_a_CO_a
  first: 306
  last: 311
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "53 CO(a)...ethylene(a)"
  filename: 53_CO_a_C2H4_a
  first: 312
  last: 317
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "54 CO(a)...ethylene(p)"
  filename: 54_CO_a_C2H4_p
  first: 318
  last: 323
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "55 CO(a)...formaldehyde_c(p)"
  filename: 55_CO_a_HCHO_c_p
  first: 324
  last: 329
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "56 CO(a)...formaldehyde(l)"
  filename: 56_CO_a_HCHO_l
  first: 330
  last: 335
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "57 CO(a)...formaldehyde(p)"
  filename: 57_CO_a_HCHO_p
  first: 336
  last: 341
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "58 CO(a)...H2(a)"
  filename: 58_CO_a_H2_a
  first: 342
  last: 347
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "59 CO(a)...methane(l)"
  filename: 59_CO_a_CH4_l
  first: 348
  last: 353
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "60 CO(a)...methanol(a)"
  filename: 60_CO_a_CH3OH_a
  first: 354
  last: 359
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "61 CO(a)...methanol(p)"
  filename: 61_CO_a_CH3OH_p
  first: 360
  last: 365
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "62 CO(a)...N2(a)"
  filename: 62_CO_a_N2_a
  first: 366
  last: 371
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "63 CO(a)...pyridine(a)"
  filename: 63_CO_a_pyridine_a
  first: 372
  last: 377
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "64 CO(a)...pyridine(p)"
  filename: 64_CO_a_pyridine_p
  first: 378
  last: 383
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "65 CO(a)...water(a)"
  filename: 65_CO_a_water_a
  first: 384
  last: 389
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "66 CO(a)...water(l)"
  filename: 66_CO_a_water_l
  first: 390
  last: 395
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "67 CO(a)...water(p)"
  filename: 67_CO_a_water_p
  first: 396
  last: 401
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "68 ethylene(a)...ethylene(a)"
  filename: 68_C2H4_a_C2H4_a
  first: 402
  last: 407
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "69 ethylene(a)...formaldehyde_c(p)"
  filename: 69_C2H4_a_HCHO_c_p
  first: 408
  last: 413
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "70 ethylene(a)...methane(l)"
  filename: 70_C2H4_a_CH4_l
  first: 414
  last: 419
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "71 ethylene(a)...water(l)"
  filename: 71_C2H4_a_water_l
  first: 420
  last: 425
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "72 ethylene(p)...benzene(p)"
  filename: 72_C2H4_p_benzene_p
  first: 426
  last: 431
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "73 ethylene(p)...ethylene(a)"
  filename: 73_C2H4_p_C2H4_a
  first: 432
  last: 437
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "74 ethylene(p)...ethylene(p)"
  filename: 74_C2H4_p_C2H4_p
  first: 438
  last: 443
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "75 ethylene(p)...methane(l)"
  filename: 75_C2H4_p_CH4_l
  first: 444
  last: 449
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "76 ethylene(p)...water(l)"
  filename: 76_C2H4_p_water_l
  first: 450
  last: 455
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "77 formaldehyde_c(p)...benzene(p)"
  filename: 77_HCHO_c_p_benzene_p
  first: 456
  last: 461
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "78 formaldehyde_c(p)...ethylene(p)"
  filename: 78_HCHO_c_p_C2H4_p
  first: 462
  last: 467
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "79 formaldehyde_c(p)...formaldehyde_c(p)"
  filename: 79_HCHO_c_p_HCHO_c_p
  first: 468
  last: 473
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "80 formaldehyde_c(p)...methane(l)"
  filename: 80_HCHO_c_p_CH4_l
  first: 474
  last: 479
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "81 formaldehyde_c(p)...water(l)"
  filename: 81_HCHO_c_p_water_l
  first: 480
  last: 485
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "82 formaldehyde(l)...formaldehyde(l)"
  filename: 82_HCHO_l_HCHO_l
  first: 486
  last: 491
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "83 formaldehyde(l)...formaldehyde(p)"
  filename: 83_HCHO_l_HCHO_p
  first: 492
  last: 497
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "84 formaldehyde(l)...methane(l)"
  filename: 84_HCHO_l_CH4_l
  first: 498
  last: 503
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "85 formaldehyde(l)...methanol(a)"
  filename: 85_HCHO_l_CH3OH_a
  first: 504
  last: 509
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "86 formaldehyde(l)...methanol(p)"
  filename: 86_HCHO_l_CH3OH_p
  first: 510
  last: 515
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "87 formaldehyde(l)...pyridine(a)"
  filename: 87_HCHO_l_pyridine_a
  first: 516
  last: 521
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "88 formaldehyde(l)...pyridine(p)"
  filename: 88_HCHO_l_pyridine_p
  first: 522
  last: 527
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "89 formaldehyde(l)...water(a)"
  filename: 89_HCHO_l_water_a
  first: 528
  last: 533
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "90 formaldehyde(l)...water(p)"
  filename: 90_HCHO_l_water_p
  first: 534
  last: 539
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "91 formaldehyde(p)...formaldehyde(p)"
  filename: 91_HCHO_p_HCHO_p
  first: 540
  last: 545
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "92 formaldehyde(p)...methane(l)"
  filename: 92_HCHO_p_CH4_l
  first: 546
  last: 551
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "93 formaldehyde(p)...methanol(a)"
  filename: 93_HCHO_p_CH3OH_a
  first: 552
  last: 557
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "94 formaldehyde(p)...methanol(p)"
  filename: 94_HCHO_p_CH3OH_p
  first: 558
  last: 563
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "95 formaldehyde(p)...pyridine(a)"
  filename: 95_HCHO_p_pyridine_a
  first: 564
  last: 569
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "96 formaldehyde(p)...pyridine(p)"
  filename: 96_HCHO_p_pyridine_p
  first: 570
  last: 575
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "97 formaldehyde(p)...water(a)"
  filename: 97_HCHO_p_water_a
  first: 576
  last: 581
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "98 formaldehyde(p)...water(p)"
  filename: 98_HCHO_p_water_p
  first: 582
  last: 587
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "99 H2(a)...acetylene(a)"
  filename: 99_H2_a_C2H2_a
  first: 588
  last: 593
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "100 H2(a)...acetylene(p)"
  filename: 100_H2_a_C2H2_p
  first: 594
  last: 599
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "101 H2(a)...ammonia(a)"
  filename: 101_H2_a_NH3_a
  first: 600
  last: 605
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "102 H2(a)...ammonia(l)"
  filename: 102_H2_a_NH3_l
  first: 606
  last: 611
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "103 H2(a)...benzene(p)"
  filename: 103_H2_a_benzene_p
  first: 612
  last: 617
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "104 H2(a)...ethylene(a)"
  filename: 104_H2_a_C2H4_a
  first: 618
  last: 623
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "105 H2(a)...ethylene(p)"
  filename: 105_H2_a_C2H4_p
  first: 624
  last: 629
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "106 H2(a)...formaldehyde_c(p)"
  filename: 106_H2_a_HCHO_c_p
  first: 630
  last: 635
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "107 H2(a)...formaldehyde(l)"
  filename: 107_H2_a_HCHO_l
  first: 636
  last: 641
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "108 H2(a)...formaldehyde(p)"
  filename: 108_H2_a_HCHO_p
  first: 642
  last: 647
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "109 H2(a)...H2(a)"
  filename: 109_H2_a_H2_a
  first: 648
  last: 653
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "110 H2(a)...methane(l)"
  filename: 110_H2_a_CH4_l
  first: 654
  last: 659
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "111 H2(a)...methanol(a)"
  filename: 111_H2_a_CH3OH_a
  first: 660
  last: 665
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "112 H2(a)...methanol(p)"
  filename: 112_H2_a_CH3OH_p
  first: 666
  last: 671
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "113 H2(a)...N2(a)"
  filename: 113_H2_a_N2_a
  first: 672
  last: 677
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "114 H2(a)...pyridine(a)"
  filename: 114_H2_a_pyridine_a
  first: 678
  last: 683
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "115 H2(a)...pyridine(p)"
  filename: 115_H2_a_pyridine_p
  first: 684
  last: 689
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "116 H2(a)...water(a)"
  filename: 116_H2_a_water_a
  first: 690
  last: 695
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "117 H2(a)...water(l)"
  filename: 117_H2_a_water_l
  first: 696
  last: 701
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "118 H2(a)...water(p)"
  filename: 118_H2_a_water_p
  first: 702
  last: 707
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "119 methane(l)...methane(l)"
  filename: 119_CH4_l_CH4_l
  first: 708
  last: 713
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "120 methane(l)...methanol(a)"
  filename: 120_CH4_l_CH3OH_a
  first: 714
  last: 719
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "121 methane(l)...methanol(p)"
  filename: 121_CH4_l_CH3OH_p
  first: 720
  last: 725
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "122 methane(l)...pyridine(a)"
  filename: 122_CH4_l_pyridine_a
  first: 726
  last: 731
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "123 methane(l)...pyridine(p)"
  filename: 123_CH4_l_pyridine_p
  first: 732
  last: 737
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "124 methane(l)...water(a)"
  filename: 124_CH4_l_water_a
  first: 738
  last: 743
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "125 methane(l)...water(l)"
  filename: 125_CH4_l_water_l
  first: 744
  last: 749
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "126 methane(l)...water(p)"
  filename: 126_CH4_l_water_p
  first: 750
  last: 755
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "127 methanol(a)...methanol(a)"
  filename: 127_CH3OH_a_CH3OH_a
  first: 756
  last: 761
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "128 methanol(a)...methanol(p)"
  filename: 128_CH3OH_a_CH3OH_p
  first: 762
  last: 767
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "129 methanol(a)...pyridine(a)"
  filename: 129_CH3OH_a_pyridine_a
  first: 768
  last: 773
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "130 methanol(a)...pyridine(p)"
  filename: 130_CH3OH_a_pyridine_p
  first: 774
  last: 779
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "131 methanol(a)...water(a)"
  filename: 131_CH3OH_a_water_a
  first: 780
  last: 785
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "132 methanol(a)...water(p)"
  filename: 132_CH3OH_a_water_p
  first: 786
  last: 791
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "133 methanol(p)...methanol(p)"
  filename: 133_CH3OH_p_CH3OH_p
  first: 792
  last: 797
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "134 methanol(p)...pyridine(a)"
  filename: 134_CH3OH_p_pyridine_a
  first: 798
  last: 803
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "135 methanol(p)...pyridine(p)"
  filename: 135_CH3OH_p_pyridine_p
  first: 804
  last: 809
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "136 methanol(p)...water(a)"
  filename: 136_CH3OH_p_water_a
  first: 810
  last: 815
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "137 methanol(p)...water(p)"
  filename: 137_CH3OH_p_water_p
  first: 816
  last: 821
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "138 N2(a)...ammonia(a)"
  filename: 138_N2_a_NH3_a
  first: 822
  last: 827
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "139 N2(a)...benzene(p)"
  filename: 139_N2_a_benzene_p
  first: 828
  last: 833
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "140 N2(a)...formaldehyde(l)"
  filename: 140_N2_a_HCHO_l
  first: 834
  last: 839
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "141 N2(a)...formaldehyde(p)"
  filename: 141_N2_a_HCHO_p
  first: 840
  last: 845
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "142 N2(a)...methane(l)"
  filename: 142_N2_a_CH4_l
  first: 846
  last: 851
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "143 N2(a)...methanol(a)"
  filename: 143_N2_a_CH3OH_a
  first: 852
  last: 857
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "144 N2(a)...methanol(p)"
  filename: 144_N2_a_CH3OH_p
  first: 858
  last: 863
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "145 N2(a)...N2(a)"
  filename: 145_N2_a_N2_a
  first: 864
  last: 869
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "146 N2(a)...pyridine(a)"
  filename: 146_N2_a_pyridine_a
  first: 870
  last: 875
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "147 N2(a)...pyridine(p)"
  filename: 147_N2_a_pyridine_p
  first: 876
  last: 881
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "148 N2(a)...water(a)"
  filename: 148_N2_a_water_a
  first: 882
  last: 887
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "149 N2(a)...water(p)"
  filename: 149_N2_a_water_p
  first: 888
  last: 893
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "150 pyridine(a)...pyridine(a)"
  filename: 150_pyridine_a_pyridine_a
  first: 894
  last: 899
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "151 pyridine(a)...pyridine(p)"
  filename: 151_pyridine_a_pyridine_p
  first: 900
  last: 905
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "152 pyridine(a)...water(a)"
  filename: 152_pyridine_a_water_a
  first: 906
  last: 911
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "153 pyridine(a)...water(p)"
  filename: 153_pyridine_a_water_p
  first: 912
  last: 917
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "154 pyridine(p)...pyridine(p)"
  filename: 154_pyridine_p_pyridine_p
  first: 918
  last: 923
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "155 pyridine(p)...water(a)"
  filename: 155_pyridine_p_water_a
  first: 924
  last: 929
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "156 pyridine(p)...water(p)"
  filename: 156_pyridine_p_water_p
  first: 930
  last: 935
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "157 water(a)...water(a)"
  filename: 157_water_a_water_a
  first: 936
  last: 941
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "158 water(a)...water(p)"
  filename: 158_water_a_water_p
  first: 942
  last: 947
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "159 water(l)...water(l)"
  filename: 159_water_l_water_l
  first: 948
  last: 953
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]
- !ruby/object:ProtocolDataset::DataSetPlot
  name: "160 water(p)...water(p)"
  filename: 160_water_p_water_p
  first: 954
  last: 959
  x_values: [1.0, 1.05, 1.1, 1.15, 1.25, 1.65]

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

alternative_reference:
  # The originally published results were incorrect, they are stored here for future reference.
  # The average absolute difference between old and new benchmark in 0.47 kcal/mol
  wrong_benchmark: [ 5.346, 4.320, 3.520, 2.896, 2.020, 0.719, 5.863, 4.716, 3.818, 3.112, 2.119, 0.665, 1.750, -0.025, -1.222, -1.995, -2.705, -1.930, 5.479, 4.235, 3.269, 2.519, 1.489, 0.183, 3.514, 1.590, 0.259, -0.638, -1.565, -1.350, 4.237, 2.904, 1.964, 1.309, 0.550, 0.004, 5.370, 4.102, 3.117, 2.354, 1.311, 0.034, 6.203, 5.176, 4.361, 3.711, 2.766, 1.168, 3.606, 1.626, 0.266, -0.640, -1.561, -1.308, 2.136, 1.033, 0.415, 0.088, -0.129, 0.008, 3.444, 1.704, 0.517, -0.272, -1.074, -0.937, 0.480, -0.951, -1.670, -1.952, -1.860, -0.495, 2.957, 1.451, 0.435, -0.228, -0.886, -0.728, 2.608, 1.253, 0.466, 0.030, -0.286, -0.090, 3.132, 1.203, 0.007, -0.693, -1.222, -0.585, 3.303, 1.889, 0.928, 0.291, -0.369, -0.431, 2.491, 0.474, -0.905, -1.812, -2.690, -2.016, 5.187, 4.192, 3.467, 2.924, 2.175, 0.889, 3.567, 2.088, 1.172, 0.628, 0.172, 0.248, 4.566, 3.577, 2.912, 2.450, 1.867, 0.923, 4.208, 2.695, 1.723, 1.104, 0.472, 0.101, 4.771, 3.024, 1.779, 0.905, -0.102, -0.574, 5.096, 4.053, 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