--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: "Ionic_H-bonds" references: "10.1021/ct200751e": "Řezáč, J.; Hobza, P. J. Chem. Theory Comput. 2012, 8, 141-151." text: "Ionic hydrogen bonds - dissociation curves" method_energy: | Composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core: HF/aug-cc-pVQZ + dMP2/aug-cc-pV(T->Q)Z + dCCSD(T)/aug-cc-pVDZ groups_by: equilibrium geometries form a special group groups: - equilibrium global_setup: job: interaction molecule_a: selection: "auto" charge: 0 multiplicity: 1 molecule_b: selection: "auto" charge: 0 multiplicity: 1 #=============================================================================== # Items #=============================================================================== items: #------------------------------------------------------------------------------- # Carboxyl - !ruby/object:ProtocolDataset::DataSetItem name: 01 acetate ... methanol 0.90 shortname: 01_carboxyl_mOH_0.90 geometry: ionic_hbonds:carboxyl_mOH_0.90 reference_value: -18.760549 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 01 acetate ... methanol 0.95 shortname: 01_carboxyl_mOH_0.95 geometry: ionic_hbonds:carboxyl_mOH_0.95 reference_value: -19.580681 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 01 acetate ... methanol 1.00 shortname: 01_carboxyl_mOH_1.00 geometry: ionic_hbonds:carboxyl_mOH_1.00 group: equilibrium reference_value: -19.753368 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 01 acetate ... methanol 1.05 shortname: 01_carboxyl_mOH_1.05 geometry: ionic_hbonds:carboxyl_mOH_1.05 reference_value: -19.490676 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 01 acetate ... methanol 1.10 shortname: 01_carboxyl_mOH_1.10 geometry: ionic_hbonds:carboxyl_mOH_1.10 reference_value: -18.943812 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 01 acetate ... methanol 1.25 shortname: 01_carboxyl_mOH_1.25 geometry: ionic_hbonds:carboxyl_mOH_1.25 reference_value: -16.521979 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 01 acetate ... methanol 1.50 shortname: 01_carboxyl_mOH_1.50 geometry: ionic_hbonds:carboxyl_mOH_1.50 reference_value: -12.347184 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 01 acetate ... methanol 2.00 shortname: 01_carboxyl_mOH_2.00 geometry: ionic_hbonds:carboxyl_mOH_2.00 reference_value: -7.039352 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion separator: " " - !ruby/object:ProtocolDataset::DataSetItem name: 02 acetate ... water 0.90 shortname: 02_carboxyl_wat_0.90 geometry: ionic_hbonds:carboxyl_wat_0.90 reference_value: -20.276548 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 02 acetate ... water 0.95 shortname: 02_carboxyl_wat_0.95 geometry: ionic_hbonds:carboxyl_wat_0.95 reference_value: -21.034901 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 02 acetate ... water 1.00 shortname: 02_carboxyl_wat_1.00 geometry: ionic_hbonds:carboxyl_wat_1.00 group: equilibrium reference_value: -21.061531 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 02 acetate ... water 1.05 shortname: 02_carboxyl_wat_1.05 geometry: ionic_hbonds:carboxyl_wat_1.05 reference_value: -20.621804 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 02 acetate ... water 1.10 shortname: 02_carboxyl_wat_1.10 geometry: ionic_hbonds:carboxyl_wat_1.10 reference_value: -19.897331 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 02 acetate ... water 1.25 shortname: 02_carboxyl_wat_1.25 geometry: ionic_hbonds:carboxyl_wat_1.25 reference_value: -17.057744 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 02 acetate ... water 1.50 shortname: 02_carboxyl_wat_1.50 geometry: ionic_hbonds:carboxyl_wat_1.50 reference_value: -12.598875 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 02 acetate ... water 2.00 shortname: 02_carboxyl_wat_2.00 geometry: ionic_hbonds:carboxyl_wat_2.00 reference_value: -7.277805 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion separator: " " - !ruby/object:ProtocolDataset::DataSetItem name: 03 acetate ... methylamine 0.90 shortname: 03_carboxyl_mNH2_0.90 geometry: ionic_hbonds:carboxyl_mNH2_0.90 reference_value: -10.886064 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 03 acetate ... methylamine 0.95 shortname: 03_carboxyl_mNH2_0.95 geometry: ionic_hbonds:carboxyl_mNH2_0.95 reference_value: -11.387299 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 03 acetate ... methylamine 1.00 shortname: 03_carboxyl_mNH2_1.00 geometry: ionic_hbonds:carboxyl_mNH2_1.00 group: equilibrium reference_value: -11.454596 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 03 acetate ... methylamine 1.05 shortname: 03_carboxyl_mNH2_1.05 geometry: ionic_hbonds:carboxyl_mNH2_1.05 reference_value: -11.240581 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 03 acetate ... methylamine 1.10 shortname: 03_carboxyl_mNH2_1.10 geometry: ionic_hbonds:carboxyl_mNH2_1.10 reference_value: -10.851782 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 03 acetate ... methylamine 1.25 shortname: 03_carboxyl_mNH2_1.25 geometry: ionic_hbonds:carboxyl_mNH2_1.25 reference_value: -9.256441 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 03 acetate ... methylamine 1.50 shortname: 03_carboxyl_mNH2_1.50 geometry: ionic_hbonds:carboxyl_mNH2_1.50 reference_value: -6.699678 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion - !ruby/object:ProtocolDataset::DataSetItem name: 03 acetate ... methylamine 2.00 shortname: 03_carboxyl_mNH2_2.00 geometry: ionic_hbonds:carboxyl_mNH2_2.00 reference_value: -3.662988 setup: molecule_a: charge: -1 molecule_b: charge: 0 tags: H-bond anion separator: "-" #------------------------------------------------------------------------------- # -NH3+ - !ruby/object:ProtocolDataset::DataSetItem name: 04 methylammonium ... formaldehyde 0.90 shortname: 04_mNH3_fmdh_0.90 geometry: ionic_hbonds:mNH3_fmdh_0.90 reference_value: -17.928728 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 04 methylammonium ... formaldehyde 0.95 shortname: 04_mNH3_fmdh_0.95 geometry: ionic_hbonds:mNH3_fmdh_0.95 reference_value: -18.84505 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 04 methylammonium ... formaldehyde 1.00 shortname: 04_mNH3_fmdh_1.00 geometry: ionic_hbonds:mNH3_fmdh_1.00 group: equilibrium reference_value: -19.095626 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 04 methylammonium ... formaldehyde 1.05 shortname: 04_mNH3_fmdh_1.05 geometry: ionic_hbonds:mNH3_fmdh_1.05 reference_value: -18.898348 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 04 methylammonium ... formaldehyde 1.10 shortname: 04_mNH3_fmdh_1.10 geometry: ionic_hbonds:mNH3_fmdh_1.10 reference_value: -18.409589 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 04 methylammonium ... formaldehyde 1.25 shortname: 04_mNH3_fmdh_1.25 geometry: ionic_hbonds:mNH3_fmdh_1.25 reference_value: -16.150611 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 04 methylammonium ... formaldehyde 1.50 shortname: 04_mNH3_fmdh_1.50 geometry: ionic_hbonds:mNH3_fmdh_1.50 reference_value: -12.267367 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 04 methylammonium ... formaldehyde 2.00 shortname: 04_mNH3_fmdh_2.00 geometry: ionic_hbonds:mNH3_fmdh_2.00 reference_value: -7.435129 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation separator: " " - !ruby/object:ProtocolDataset::DataSetItem name: 05 methylammonium ... methylamine 0.90 shortname: 05_mNH3_mNH2_0.90 geometry: ionic_hbonds:mNH3_mNH2_0.90 reference_value: -27.05274 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 05 methylammonium ... methylamine 0.95 shortname: 05_mNH3_mNH2_0.95 geometry: ionic_hbonds:mNH3_mNH2_0.95 reference_value: -28.222944 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 05 methylammonium ... methylamine 1.00 shortname: 05_mNH3_mNH2_1.00 geometry: ionic_hbonds:mNH3_mNH2_1.00 group: equilibrium reference_value: -28.560472 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 05 methylammonium ... methylamine 1.05 shortname: 05_mNH3_mNH2_1.05 geometry: ionic_hbonds:mNH3_mNH2_1.05 reference_value: -28.310852 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 05 methylammonium ... methylamine 1.10 shortname: 05_mNH3_mNH2_1.10 geometry: ionic_hbonds:mNH3_mNH2_1.10 reference_value: -27.655265 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 05 methylammonium ... methylamine 1.25 shortname: 05_mNH3_mNH2_1.25 geometry: ionic_hbonds:mNH3_mNH2_1.25 reference_value: -24.42889 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 05 methylammonium ... methylamine 1.50 shortname: 05_mNH3_mNH2_1.50 geometry: ionic_hbonds:mNH3_mNH2_1.50 reference_value: -18.340681 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 05 methylammonium ... methylamine 2.00 shortname: 05_mNH3_mNH2_2.00 geometry: ionic_hbonds:mNH3_mNH2_2.00 reference_value: -10.099392 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation separator: " " - !ruby/object:ProtocolDataset::DataSetItem name: 06 methylammonium ... methanol 0.90 shortname: 06_mNH3_mOH_0.90 geometry: ionic_hbonds:mNH3_mOH_0.90 reference_value: -19.84586 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 06 methylammonium ... methanol 0.95 shortname: 06_mNH3_mOH_0.95 geometry: ionic_hbonds:mNH3_mOH_0.95 reference_value: -20.903148 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 06 methylammonium ... methanol 1.00 shortname: 06_mNH3_mOH_1.00 geometry: ionic_hbonds:mNH3_mOH_1.00 group: equilibrium reference_value: -21.225081 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 06 methylammonium ... methanol 1.05 shortname: 06_mNH3_mOH_1.05 geometry: ionic_hbonds:mNH3_mOH_1.05 reference_value: -21.04336 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 06 methylammonium ... methanol 1.10 shortname: 06_mNH3_mOH_1.10 geometry: ionic_hbonds:mNH3_mOH_1.10 reference_value: -20.52637 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 06 methylammonium ... methanol 1.25 shortname: 06_mNH3_mOH_1.25 geometry: ionic_hbonds:mNH3_mOH_1.25 reference_value: -18.017186 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 06 methylammonium ... methanol 1.50 shortname: 06_mNH3_mOH_1.50 geometry: ionic_hbonds:mNH3_mOH_1.50 reference_value: -13.54217 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 06 methylammonium ... methanol 2.00 shortname: 06_mNH3_mOH_2.00 geometry: ionic_hbonds:mNH3_mOH_2.00 reference_value: -7.890552 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation separator: " " - !ruby/object:ProtocolDataset::DataSetItem name: 07 methylammonium ... water 0.90 shortname: 07_mNH3_wat_0.90 geometry: ionic_hbonds:mNH3_wat_0.90 reference_value: -17.289114 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 07 methylammonium ... water 0.95 shortname: 07_mNH3_wat_0.95 geometry: ionic_hbonds:mNH3_wat_0.95 reference_value: -18.235426 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 07 methylammonium ... water 1.00 shortname: 07_mNH3_wat_1.00 geometry: ionic_hbonds:mNH3_wat_1.00 group: equilibrium reference_value: -18.513816 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 07 methylammonium ... water 1.05 shortname: 07_mNH3_wat_1.05 geometry: ionic_hbonds:mNH3_wat_1.05 reference_value: -18.340936 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 07 methylammonium ... water 1.10 shortname: 07_mNH3_wat_1.10 geometry: ionic_hbonds:mNH3_wat_1.10 reference_value: -17.872627 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 07 methylammonium ... water 1.25 shortname: 07_mNH3_wat_1.25 geometry: ionic_hbonds:mNH3_wat_1.25 reference_value: -15.654236 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 07 methylammonium ... water 1.50 shortname: 07_mNH3_wat_1.50 geometry: ionic_hbonds:mNH3_wat_1.50 reference_value: -11.801675 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 07 methylammonium ... water 2.00 shortname: 07_mNH3_wat_2.00 geometry: ionic_hbonds:mNH3_wat_2.00 reference_value: -7.033708 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation separator: "-" #------------------------------------------------------------------------------- # Guanidinium - !ruby/object:ProtocolDataset::DataSetItem name: 08 guanidinium ... formaldehyde 0.90 shortname: 08_gua_fmdh_0.90 geometry: ionic_hbonds:gua_fmdh_0.90 reference_value: -16.506221 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 08 guanidinium ... formaldehyde 0.95 shortname: 08_gua_fmdh_0.95 geometry: ionic_hbonds:gua_fmdh_0.95 reference_value: -17.834082 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 08 guanidinium ... formaldehyde 1.00 shortname: 08_gua_fmdh_1.00 geometry: ionic_hbonds:gua_fmdh_1.00 group: equilibrium reference_value: -18.089758 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 08 guanidinium ... formaldehyde 1.05 shortname: 08_gua_fmdh_1.05 geometry: ionic_hbonds:gua_fmdh_1.05 reference_value: -17.721194 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 08 guanidinium ... formaldehyde 1.10 shortname: 08_gua_fmdh_1.10 geometry: ionic_hbonds:gua_fmdh_1.10 reference_value: -17.006616 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 08 guanidinium ... formaldehyde 1.25 shortname: 08_gua_fmdh_1.25 geometry: ionic_hbonds:gua_fmdh_1.25 reference_value: -14.206195 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 08 guanidinium ... formaldehyde 1.50 shortname: 08_gua_fmdh_1.50 geometry: ionic_hbonds:gua_fmdh_1.50 reference_value: -10.182521 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 08 guanidinium ... formaldehyde 2.00 shortname: 08_gua_fmdh_2.00 geometry: ionic_hbonds:gua_fmdh_2.00 reference_value: -5.927685 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation separator: " " - !ruby/object:ProtocolDataset::DataSetItem name: 09 guanidinium ... methylamine 0.90 shortname: 09_gua_mNH2_0.90 geometry: ionic_hbonds:gua_mNH2_0.90 reference_value: -19.054 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 09 guanidinium ... methylamine 0.95 shortname: 09_gua_mNH2_0.95 geometry: ionic_hbonds:gua_mNH2_0.95 reference_value: -19.955 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 09 guanidinium ... methylamine 1.00 shortname: 09_gua_mNH2_1.00 geometry: ionic_hbonds:gua_mNH2_1.00 group: equilibrium reference_value: -20.196 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 09 guanidinium ... methylamine 1.05 shortname: 09_gua_mNH2_1.05 geometry: ionic_hbonds:gua_mNH2_1.05 reference_value: -19.983 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 09 guanidinium ... methylamine 1.10 shortname: 09_gua_mNH2_1.10 geometry: ionic_hbonds:gua_mNH2_1.10 reference_value: -19.466 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 09 guanidinium ... methylamine 1.25 shortname: 09_gua_mNH2_1.25 geometry: ionic_hbonds:gua_mNH2_1.25 reference_value: -17.029 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 09 guanidinium ... methylamine 1.50 shortname: 09_gua_mNH2_1.50 geometry: ionic_hbonds:gua_mNH2_1.50 reference_value: -12.653 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 09 guanidinium ... methylamine 2.00 shortname: 09_gua_mNH2_2.00 geometry: ionic_hbonds:gua_mNH2_2.00 reference_value: -7.039 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation separator: " " - !ruby/object:ProtocolDataset::DataSetItem name: 10 guanidinium ... methanol 0.90 shortname: 10_gua_mOH_0.90 geometry: ionic_hbonds:gua_mOH_0.90 reference_value: -18.016851 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 10 guanidinium ... methanol 0.95 shortname: 10_gua_mOH_0.95 geometry: ionic_hbonds:gua_mOH_0.95 reference_value: -19.489757 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 10 guanidinium ... methanol 1.00 shortname: 10_gua_mOH_1.00 geometry: ionic_hbonds:gua_mOH_1.00 group: equilibrium reference_value: -19.788015 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 10 guanidinium ... methanol 1.05 shortname: 10_gua_mOH_1.05 geometry: ionic_hbonds:gua_mOH_1.05 reference_value: -19.388182 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 10 guanidinium ... methanol 1.10 shortname: 10_gua_mOH_1.10 geometry: ionic_hbonds:gua_mOH_1.10 reference_value: -18.591183 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 10 guanidinium ... methanol 1.25 shortname: 10_gua_mOH_1.25 geometry: ionic_hbonds:gua_mOH_1.25 reference_value: -15.393779 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 10 guanidinium ... methanol 1.50 shortname: 10_gua_mOH_1.50 geometry: ionic_hbonds:gua_mOH_1.50 reference_value: -10.694298 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 10 guanidinium ... methanol 2.00 shortname: 10_gua_mOH_2.00 geometry: ionic_hbonds:gua_mOH_2.00 reference_value: -5.77608 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation separator: " " - !ruby/object:ProtocolDataset::DataSetItem name: 11 guanidinium ... water 0.90 shortname: 11_gua_wat_0.90 geometry: ionic_hbonds:gua_wat_0.90 reference_value: -15.989557 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 11 guanidinium ... water 0.95 shortname: 11_gua_wat_0.95 geometry: ionic_hbonds:gua_wat_0.95 reference_value: -17.244501 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 11 guanidinium ... water 1.00 shortname: 11_gua_wat_1.00 geometry: ionic_hbonds:gua_wat_1.00 group: equilibrium reference_value: -17.466766 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 11 guanidinium ... water 1.05 shortname: 11_gua_wat_1.05 geometry: ionic_hbonds:gua_wat_1.05 reference_value: -17.082962 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 11 guanidinium ... water 1.10 shortname: 11_gua_wat_1.10 geometry: ionic_hbonds:gua_wat_1.10 reference_value: -16.360528 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 11 guanidinium ... water 1.25 shortname: 11_gua_wat_1.25 geometry: ionic_hbonds:gua_wat_1.25 reference_value: -13.543699 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 11 guanidinium ... water 1.50 shortname: 11_gua_wat_1.50 geometry: ionic_hbonds:gua_wat_1.50 reference_value: -9.499162 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 11 guanidinium ... water 2.00 shortname: 11_gua_wat_2.00 geometry: ionic_hbonds:gua_wat_2.00 reference_value: -5.293443 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation separator: "-" #------------------------------------------------------------------------------- # Histidine cation - !ruby/object:ProtocolDataset::DataSetItem name: 12 imidazolium ... formaldehyde 0.90 shortname: 12_hip_fmdh_0.90 geometry: ionic_hbonds:hip_fmdh_0.90 reference_value: -15.307 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 12 imidazolium ... formaldehyde 0.95 shortname: 12_hip_fmdh_0.95 geometry: ionic_hbonds:hip_fmdh_0.95 reference_value: -16.168 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 12 imidazolium ... formaldehyde 1.00 shortname: 12_hip_fmdh_1.00 geometry: ionic_hbonds:hip_fmdh_1.00 group: equilibrium reference_value: -16.41 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 12 imidazolium ... formaldehyde 1.05 shortname: 12_hip_fmdh_1.05 geometry: ionic_hbonds:hip_fmdh_1.05 reference_value: -16.241 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 12 imidazolium ... formaldehyde 1.10 shortname: 12_hip_fmdh_1.10 geometry: ionic_hbonds:hip_fmdh_1.10 reference_value: -15.807 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 12 imidazolium ... formaldehyde 1.25 shortname: 12_hip_fmdh_1.25 geometry: ionic_hbonds:hip_fmdh_1.25 reference_value: -13.8 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 12 imidazolium ... formaldehyde 1.50 shortname: 12_hip_fmdh_1.50 geometry: ionic_hbonds:hip_fmdh_1.50 reference_value: -10.4 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 12 imidazolium ... formaldehyde 2.00 shortname: 12_hip_fmdh_2.00 geometry: ionic_hbonds:hip_fmdh_2.00 reference_value: -6.27 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation separator: " " - !ruby/object:ProtocolDataset::DataSetItem name: 13 imidazolium ... methylamine 0.90 shortname: 13_hip_mNH2_0.90 geometry: ionic_hbonds:hip_mNH2_0.90 reference_value: -24.373 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 13 imidazolium ... methylamine 0.95 shortname: 13_hip_mNH2_0.95 geometry: ionic_hbonds:hip_mNH2_0.95 reference_value: -25.589 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 13 imidazolium ... methylamine 1.00 shortname: 13_hip_mNH2_1.00 geometry: ionic_hbonds:hip_mNH2_1.00 group: equilibrium reference_value: -25.977 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 13 imidazolium ... methylamine 1.05 shortname: 13_hip_mNH2_1.05 geometry: ionic_hbonds:hip_mNH2_1.05 reference_value: -25.784 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 13 imidazolium ... methylamine 1.10 shortname: 13_hip_mNH2_1.10 geometry: ionic_hbonds:hip_mNH2_1.10 reference_value: -25.19 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 13 imidazolium ... methylamine 1.25 shortname: 13_hip_mNH2_1.25 geometry: ionic_hbonds:hip_mNH2_1.25 reference_value: -22.178 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 13 imidazolium ... methylamine 1.50 shortname: 13_hip_mNH2_1.50 geometry: ionic_hbonds:hip_mNH2_1.50 reference_value: -16.478 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 13 imidazolium ... methylamine 2.00 shortname: 13_hip_mNH2_2.00 geometry: ionic_hbonds:hip_mNH2_2.00 reference_value: -8.892 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation separator: " " - !ruby/object:ProtocolDataset::DataSetItem name: 14 imidazolium ... methanol 0.90 shortname: 14_hip_mOH_0.90 geometry: ionic_hbonds:hip_mOH_0.90 reference_value: -17.542 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 14 imidazolium ... methanol 0.95 shortname: 14_hip_mOH_0.95 geometry: ionic_hbonds:hip_mOH_0.95 reference_value: -18.583 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 14 imidazolium ... methanol 1.00 shortname: 14_hip_mOH_1.00 geometry: ionic_hbonds:hip_mOH_1.00 group: equilibrium reference_value: -18.914 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 14 imidazolium ... methanol 1.05 shortname: 14_hip_mOH_1.05 geometry: ionic_hbonds:hip_mOH_1.05 reference_value: -18.762 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 14 imidazolium ... methanol 1.10 shortname: 14_hip_mOH_1.10 geometry: ionic_hbonds:hip_mOH_1.10 reference_value: -18.29 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 14 imidazolium ... methanol 1.25 shortname: 14_hip_mOH_1.25 geometry: ionic_hbonds:hip_mOH_1.25 reference_value: -15.974 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 14 imidazolium ... methanol 1.50 shortname: 14_hip_mOH_1.50 geometry: ionic_hbonds:hip_mOH_1.50 reference_value: -11.871 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 14 imidazolium ... methanol 2.00 shortname: 14_hip_mOH_2.00 geometry: ionic_hbonds:hip_mOH_2.00 reference_value: -6.805 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation separator: " " - !ruby/object:ProtocolDataset::DataSetItem name: 15 imidazolium ... water 0.90 shortname: 15_hip_wat_0.90 geometry: ionic_hbonds:hip_wat_0.90 reference_value: -15.214 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 15 imidazolium ... water 0.95 shortname: 15_hip_wat_0.95 geometry: ionic_hbonds:hip_wat_0.95 reference_value: -16.175 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 15 imidazolium ... water 1.00 shortname: 15_hip_wat_1.00 geometry: ionic_hbonds:hip_wat_1.00 group: equilibrium reference_value: -16.485 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 15 imidazolium ... water 1.05 shortname: 15_hip_wat_1.05 geometry: ionic_hbonds:hip_wat_1.05 reference_value: -16.356 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 15 imidazolium ... water 1.10 shortname: 15_hip_wat_1.10 geometry: ionic_hbonds:hip_wat_1.10 reference_value: -15.941 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 15 imidazolium ... water 1.25 shortname: 15_hip_wat_1.25 geometry: ionic_hbonds:hip_wat_1.25 reference_value: -13.911 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 15 imidazolium ... water 1.50 shortname: 15_hip_wat_1.50 geometry: ionic_hbonds:hip_wat_1.50 reference_value: -10.383 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation - !ruby/object:ProtocolDataset::DataSetItem name: 15 imidazolium ... water 2.00 shortname: 15_hip_wat_2.00 geometry: ionic_hbonds:hip_wat_2.00 reference_value: -6.101 setup: molecule_a: charge: 1 molecule_b: charge: 0 tags: H-bond cation #=============================================================================== # Plots #=============================================================================== plots: - !ruby/object:ProtocolDataset::DataSetPlot name: "01 acetate ... methanol" filename: 01_carboxyl_mOH first: 0 last: 7 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "02 acetate ... water" filename: 02_carboxyl_wat first: 8 last: 15 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "03 acetate ... methylamine" filename: 03_carboxyl_mNH2 first: 16 last: 23 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "04 methylammonium ... formaldehyde" filename: 04_mNH3_fmdh first: 24 last: 31 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "05 methylammonium ... methylamine" filename: 05_mNH3_mNH2 first: 32 last: 39 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "06 methylammonium ... methanol" filename: 06_mNH3_mOH first: 40 last: 47 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "07 methylammonium ... water" filename: 07_mNH3_wat first: 48 last: 55 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "08 guanidinium ... formaldehyde" filename: 08_gua_fmdh first: 56 last: 63 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "09 guanidinium ... methylamine" filename: 09_gua_mNH2 first: 64 last: 71 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "10 guanidinium ... methanol" filename: 10_gua_mOH first: 72 last: 79 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "11 guanidinium ... water" filename: 11_gua_wat first: 80 last: 87 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "12 imidazolium ... formaldehyde" filename: 12_hip_fmdh first: 88 last: 95 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "13 imidazolium ... methylamine" filename: 13_hip_mNH2 first: 96 last: 103 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "14 imidazolium ... methanol" filename: 14_hip_mOH first: 104 last: 111 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "15 imidazolium ... water" filename: 15_hip_wat first: 112 last: 119 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0]