--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: X40x10 references: "10.1021/ct300647k": "Řezáč, J.; Riley, K. E.; Hobza, P. J. Chem. Theory Comput. 2012, 8, 4285–4292." text: "CSCD(T)/CBS interaction energies of halogenated molecules - dissociation curves" method_geometry: | Dissocation curves constructed by scaling the intermolecular distance in CP-corrected MP2/cc-pVTZ(-PP) geometry (point 1.00) method_energy: | Composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core, pseudopotentials and the corresponding PP versions of the basis sets used for Br and I: HF/aug-cc-pVQZ dMP2/aug-cc-pVTZ -> aug-cc-pVQZ dCCSD(T)/aug-cc-pVDZ groups_by: by the type of the interaction groups: - dispersion - induction - dipole_dipole - stack - X-bond - X-pi - H-bond global_setup: job: interaction molecule_a: selection: "auto" charge: 0 multiplicity: 1 molecule_b: selection: "auto" charge: 0 multiplicity: 1 #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: 01 methane ... F2 0.80 curve: 01 curve_name: methane ... F2 curve_x: 0.80 shortname: 01_methane-F2_0.80 geometry: X40x10:01_0.80 reference_value: 0.306 setup: {} group: dispersion tags: "fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 01 methane ... F2 0.85 curve: 01 curve_name: methane ... F2 curve_x: 0.85 shortname: 01_methane-F2_0.85 geometry: X40x10:01_0.85 reference_value: -0.237 setup: {} group: dispersion tags: "fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 01 methane ... F2 0.90 curve: 01 curve_name: methane ... F2 curve_x: 0.90 shortname: 01_methane-F2_0.90 geometry: X40x10:01_0.90 reference_value: -0.444 setup: {} group: dispersion tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 01 methane ... F2 0.95 curve: 01 curve_name: methane ... F2 curve_x: 0.95 shortname: 01_methane-F2_0.95 geometry: X40x10:01_0.95 reference_value: -0.487 setup: {} group: dispersion tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 01 methane ... F2 1.00 curve: 01 curve_name: methane ... F2 curve_x: 1.00 shortname: 01_methane-F2_1.00 geometry: X40x10:01_1.00 reference_value: -0.458 setup: {} group: dispersion tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 01 methane ... F2 1.05 curve: 01 curve_name: methane ... F2 curve_x: 1.05 shortname: 01_methane-F2_1.05 geometry: X40x10:01_1.05 reference_value: -0.4 setup: {} group: dispersion tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 01 methane ... F2 1.10 curve: 01 curve_name: methane ... F2 curve_x: 1.10 shortname: 01_methane-F2_1.10 geometry: X40x10:01_1.10 reference_value: -0.338 setup: {} group: dispersion tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 01 methane ... F2 1.25 curve: 01 curve_name: methane ... F2 curve_x: 1.25 shortname: 01_methane-F2_1.25 geometry: X40x10:01_1.25 reference_value: -0.187 setup: {} group: dispersion tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 01 methane ... F2 1.50 curve: 01 curve_name: methane ... F2 curve_x: 1.50 shortname: 01_methane-F2_1.50 geometry: X40x10:01_1.50 reference_value: -0.07 setup: {} group: dispersion tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 01 methane ... F2 2.00 curve: 01 curve_name: methane ... F2 curve_x: 2.00 shortname: 01_methane-F2_2.00 geometry: X40x10:01_2.00 reference_value: -0.014 setup: {} group: dispersion tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 02 methane ... Cl2 0.80 curve: 02 curve_name: methane ... Cl2 curve_x: 0.80 shortname: 02_methane-Cl2_0.80 geometry: X40x10:02_0.80 reference_value: 1.804 setup: {} group: dispersion tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 02 methane ... Cl2 0.85 curve: 02 curve_name: methane ... Cl2 curve_x: 0.85 shortname: 02_methane-Cl2_0.85 geometry: X40x10:02_0.85 reference_value: -0.066 setup: {} group: dispersion tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 02 methane ... Cl2 0.90 curve: 02 curve_name: methane ... Cl2 curve_x: 0.90 shortname: 02_methane-Cl2_0.90 geometry: X40x10:02_0.90 reference_value: -0.841 setup: {} group: dispersion tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 02 methane ... Cl2 0.95 curve: 02 curve_name: methane ... Cl2 curve_x: 0.95 shortname: 02_methane-Cl2_0.95 geometry: X40x10:02_0.95 reference_value: -1.073 setup: {} group: dispersion tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 02 methane ... Cl2 1.00 curve: 02 curve_name: methane ... Cl2 curve_x: 1.00 shortname: 02_methane-Cl2_1.00 geometry: X40x10:02_1.00 reference_value: -1.055 setup: {} group: dispersion tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 02 methane ... Cl2 1.05 curve: 02 curve_name: methane ... Cl2 curve_x: 1.05 shortname: 02_methane-Cl2_1.05 geometry: X40x10:02_1.05 reference_value: -0.937 setup: {} group: dispersion tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 02 methane ... Cl2 1.10 curve: 02 curve_name: methane ... Cl2 curve_x: 1.10 shortname: 02_methane-Cl2_1.10 geometry: X40x10:02_1.10 reference_value: -0.792 setup: {} group: dispersion tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 02 methane ... Cl2 1.25 curve: 02 curve_name: methane ... Cl2 curve_x: 1.25 shortname: 02_methane-Cl2_1.25 geometry: X40x10:02_1.25 reference_value: -0.427 setup: {} group: dispersion tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 02 methane ... Cl2 1.50 curve: 02 curve_name: methane ... Cl2 curve_x: 1.50 shortname: 02_methane-Cl2_1.50 geometry: X40x10:02_1.50 reference_value: -0.151 setup: {} group: dispersion tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 02 methane ... Cl2 2.00 curve: 02 curve_name: methane ... Cl2 curve_x: 2.00 shortname: 02_methane-Cl2_2.00 geometry: X40x10:02_2.00 reference_value: -0.029 setup: {} group: dispersion tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 03 methane ... Br2 0.80 curve: 03 curve_name: methane ... Br2 curve_x: 0.80 shortname: 03_methane-Br2_0.80 geometry: X40x10:03_0.80 reference_value: 2.441 setup: {} group: dispersion tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 03 methane ... Br2 0.85 curve: 03 curve_name: methane ... Br2 curve_x: 0.85 shortname: 03_methane-Br2_0.85 geometry: X40x10:03_0.85 reference_value: 0.087 setup: {} group: dispersion tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 03 methane ... Br2 0.90 curve: 03 curve_name: methane ... Br2 curve_x: 0.90 shortname: 03_methane-Br2_0.90 geometry: X40x10:03_0.90 reference_value: -0.927 setup: {} group: dispersion tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 03 methane ... Br2 0.95 curve: 03 curve_name: methane ... Br2 curve_x: 0.95 shortname: 03_methane-Br2_0.95 geometry: X40x10:03_0.95 reference_value: -1.263 setup: {} group: dispersion tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 03 methane ... Br2 1.00 curve: 03 curve_name: methane ... Br2 curve_x: 1.00 shortname: 03_methane-Br2_1.00 geometry: X40x10:03_1.00 reference_value: -1.276 setup: {} group: dispersion tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 03 methane ... Br2 1.05 curve: 03 curve_name: methane ... Br2 curve_x: 1.05 shortname: 03_methane-Br2_1.05 geometry: X40x10:03_1.05 reference_value: -1.152 setup: {} group: dispersion tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 03 methane ... Br2 1.10 curve: 03 curve_name: methane ... Br2 curve_x: 1.10 shortname: 03_methane-Br2_1.10 geometry: X40x10:03_1.10 reference_value: -0.984 setup: {} group: dispersion tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 03 methane ... Br2 1.25 curve: 03 curve_name: methane ... Br2 curve_x: 1.25 shortname: 03_methane-Br2_1.25 geometry: X40x10:03_1.25 reference_value: -0.541 setup: {} group: dispersion tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 03 methane ... Br2 1.50 curve: 03 curve_name: methane ... Br2 curve_x: 1.50 shortname: 03_methane-Br2_1.50 geometry: X40x10:03_1.50 reference_value: -0.193 setup: {} group: dispersion tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 03 methane ... Br2 2.00 curve: 03 curve_name: methane ... Br2 curve_x: 2.00 shortname: 03_methane-Br2_2.00 geometry: X40x10:03_2.00 reference_value: -0.037 setup: {} group: dispersion tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 04 methane ... I2 0.80 curve: 04 curve_name: methane ... I2 curve_x: 0.80 shortname: 04_methane-I2_0.80 geometry: X40x10:04_0.80 reference_value: 2.807 setup: {} group: dispersion tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 04 methane ... I2 0.85 curve: 04 curve_name: methane ... I2 curve_x: 0.85 shortname: 04_methane-I2_0.85 geometry: X40x10:04_0.85 reference_value: 0.222 setup: {} group: dispersion tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 04 methane ... I2 0.90 curve: 04 curve_name: methane ... I2 curve_x: 0.90 shortname: 04_methane-I2_0.90 geometry: X40x10:04_0.90 reference_value: -0.908 setup: {} group: dispersion tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 04 methane ... I2 0.95 curve: 04 curve_name: methane ... I2 curve_x: 0.95 shortname: 04_methane-I2_0.95 geometry: X40x10:04_0.95 reference_value: -1.295 setup: {} group: dispersion tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 04 methane ... I2 1.00 curve: 04 curve_name: methane ... I2 curve_x: 1.00 shortname: 04_methane-I2_1.00 geometry: X40x10:04_1.00 reference_value: -1.324 setup: {} group: dispersion tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 04 methane ... I2 1.05 curve: 04 curve_name: methane ... I2 curve_x: 1.05 shortname: 04_methane-I2_1.05 geometry: X40x10:04_1.05 reference_value: -1.201 setup: {} group: dispersion tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 04 methane ... I2 1.10 curve: 04 curve_name: methane ... I2 curve_x: 1.10 shortname: 04_methane-I2_1.10 geometry: X40x10:04_1.10 reference_value: -1.028 setup: {} group: dispersion tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 04 methane ... I2 1.25 curve: 04 curve_name: methane ... I2 curve_x: 1.25 shortname: 04_methane-I2_1.25 geometry: X40x10:04_1.25 reference_value: -0.563 setup: {} group: dispersion tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 04 methane ... I2 1.50 curve: 04 curve_name: methane ... I2 curve_x: 1.50 shortname: 04_methane-I2_1.50 geometry: X40x10:04_1.50 reference_value: -0.199 setup: {} group: dispersion tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 04 methane ... I2 2.00 curve: 04 curve_name: methane ... I2 curve_x: 2.00 shortname: 04_methane-I2_2.00 geometry: X40x10:04_2.00 reference_value: -0.037 setup: {} group: dispersion tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 05 fluoromethane ... methane 0.80 curve: 05 curve_name: fluoromethane ... methane curve_x: 0.80 shortname: 05_fluoromethane-methane_0.80 geometry: X40x10:05_0.80 reference_value: 0.759 setup: {} group: induction tags: "fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 05 fluoromethane ... methane 0.85 curve: 05 curve_name: fluoromethane ... methane curve_x: 0.85 shortname: 05_fluoromethane-methane_0.85 geometry: X40x10:05_0.85 reference_value: -0.287 setup: {} group: induction tags: "fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 05 fluoromethane ... methane 0.90 curve: 05 curve_name: fluoromethane ... methane curve_x: 0.90 shortname: 05_fluoromethane-methane_0.90 geometry: X40x10:05_0.90 reference_value: -0.671 setup: {} group: induction tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 05 fluoromethane ... methane 0.95 curve: 05 curve_name: fluoromethane ... methane curve_x: 0.95 shortname: 05_fluoromethane-methane_0.95 geometry: X40x10:05_0.95 reference_value: -0.755 setup: {} group: induction tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 05 fluoromethane ... methane 1.00 curve: 05 curve_name: fluoromethane ... methane curve_x: 1.00 shortname: 05_fluoromethane-methane_1.00 geometry: X40x10:05_1.00 reference_value: -0.713 setup: {} group: induction tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 05 fluoromethane ... methane 1.05 curve: 05 curve_name: fluoromethane ... methane curve_x: 1.05 shortname: 05_fluoromethane-methane_1.05 geometry: X40x10:05_1.05 reference_value: -0.625 setup: {} group: induction tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 05 fluoromethane ... methane 1.10 curve: 05 curve_name: fluoromethane ... methane curve_x: 1.10 shortname: 05_fluoromethane-methane_1.10 geometry: X40x10:05_1.10 reference_value: -0.527 setup: {} group: induction tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 05 fluoromethane ... methane 1.25 curve: 05 curve_name: fluoromethane ... methane curve_x: 1.25 shortname: 05_fluoromethane-methane_1.25 geometry: X40x10:05_1.25 reference_value: -0.293 setup: {} group: induction tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 05 fluoromethane ... methane 1.50 curve: 05 curve_name: fluoromethane ... methane curve_x: 1.50 shortname: 05_fluoromethane-methane_1.50 geometry: X40x10:05_1.50 reference_value: -0.111 setup: {} group: induction tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 05 fluoromethane ... methane 2.00 curve: 05 curve_name: fluoromethane ... methane curve_x: 2.00 shortname: 05_fluoromethane-methane_2.00 geometry: X40x10:05_2.00 reference_value: -0.023 setup: {} group: induction tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 06 chloromethane ... methane 0.80 curve: 06 curve_name: chloromethane ... methane curve_x: 0.80 shortname: 06_chloromethane-methane_0.80 geometry: X40x10:06_0.80 reference_value: 1.698 setup: {} group: induction tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 06 chloromethane ... methane 0.85 curve: 06 curve_name: chloromethane ... methane curve_x: 0.85 shortname: 06_chloromethane-methane_0.85 geometry: X40x10:06_0.85 reference_value: -0.131 setup: {} group: induction tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 06 chloromethane ... methane 0.90 curve: 06 curve_name: chloromethane ... methane curve_x: 0.90 shortname: 06_chloromethane-methane_0.90 geometry: X40x10:06_0.90 reference_value: -0.809 setup: {} group: induction tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 06 chloromethane ... methane 0.95 curve: 06 curve_name: chloromethane ... methane curve_x: 0.95 shortname: 06_chloromethane-methane_0.95 geometry: X40x10:06_0.95 reference_value: -0.988 setup: {} group: induction tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 06 chloromethane ... methane 1.00 curve: 06 curve_name: chloromethane ... methane curve_x: 1.00 shortname: 06_chloromethane-methane_1.00 geometry: X40x10:06_1.00 reference_value: -0.959 setup: {} group: induction tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 06 chloromethane ... methane 1.05 curve: 06 curve_name: chloromethane ... methane curve_x: 1.05 shortname: 06_chloromethane-methane_1.05 geometry: X40x10:06_1.05 reference_value: -0.852 setup: {} group: induction tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 06 chloromethane ... methane 1.10 curve: 06 curve_name: chloromethane ... methane curve_x: 1.10 shortname: 06_chloromethane-methane_1.10 geometry: X40x10:06_1.10 reference_value: -0.726 setup: {} group: induction tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 06 chloromethane ... methane 1.25 curve: 06 curve_name: chloromethane ... methane curve_x: 1.25 shortname: 06_chloromethane-methane_1.25 geometry: X40x10:06_1.25 reference_value: -0.411 setup: {} group: induction tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 06 chloromethane ... methane 1.50 curve: 06 curve_name: chloromethane ... methane curve_x: 1.50 shortname: 06_chloromethane-methane_1.50 geometry: X40x10:06_1.50 reference_value: -0.16 setup: {} group: induction tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 06 chloromethane ... methane 2.00 curve: 06 curve_name: chloromethane ... methane curve_x: 2.00 shortname: 06_chloromethane-methane_2.00 geometry: X40x10:06_2.00 reference_value: -0.035 setup: {} group: induction tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 07 trifluoromethane ... methane 0.80 curve: 07 curve_name: trifluoromethane ... methane curve_x: 0.80 shortname: 07_trifluoromethane-methane_0.80 geometry: X40x10:07_0.80 reference_value: 0.33 setup: {} group: induction tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 07 trifluoromethane ... methane 0.85 curve: 07 curve_name: trifluoromethane ... methane curve_x: 0.85 shortname: 07_trifluoromethane-methane_0.85 geometry: X40x10:07_0.85 reference_value: -0.413 setup: {} group: induction tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 07 trifluoromethane ... methane 0.90 curve: 07 curve_name: trifluoromethane ... methane curve_x: 0.90 shortname: 07_trifluoromethane-methane_0.90 geometry: X40x10:07_0.90 reference_value: -0.657 setup: {} group: induction tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 07 trifluoromethane ... methane 0.95 curve: 07 curve_name: trifluoromethane ... methane curve_x: 0.95 shortname: 07_trifluoromethane-methane_0.95 geometry: X40x10:07_0.95 reference_value: -0.677 setup: {} group: induction tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 07 trifluoromethane ... methane 1.00 curve: 07 curve_name: trifluoromethane ... methane curve_x: 1.00 shortname: 07_trifluoromethane-methane_1.00 geometry: X40x10:07_1.00 reference_value: -0.608 setup: {} group: induction tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 07 trifluoromethane ... methane 1.05 curve: 07 curve_name: trifluoromethane ... methane curve_x: 1.05 shortname: 07_trifluoromethane-methane_1.05 geometry: X40x10:07_1.05 reference_value: -0.512 setup: {} group: induction tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 07 trifluoromethane ... methane 1.10 curve: 07 curve_name: trifluoromethane ... methane curve_x: 1.10 shortname: 07_trifluoromethane-methane_1.10 geometry: X40x10:07_1.10 reference_value: -0.418 setup: {} group: induction tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 07 trifluoromethane ... methane 1.25 curve: 07 curve_name: trifluoromethane ... methane curve_x: 1.25 shortname: 07_trifluoromethane-methane_1.25 geometry: X40x10:07_1.25 reference_value: -0.213 setup: {} group: induction tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 07 trifluoromethane ... methane 1.50 curve: 07 curve_name: trifluoromethane ... methane curve_x: 1.50 shortname: 07_trifluoromethane-methane_1.50 geometry: X40x10:07_1.50 reference_value: -0.071 setup: {} group: induction tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 07 trifluoromethane ... methane 2.00 curve: 07 curve_name: trifluoromethane ... methane curve_x: 2.00 shortname: 07_trifluoromethane-methane_2.00 geometry: X40x10:07_2.00 reference_value: -0.012 setup: {} group: induction tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 08 trichloromethane ... methane 0.80 curve: 08 curve_name: trichloromethane ... methane curve_x: 0.80 shortname: 08_trichloromethane-methane_0.80 geometry: X40x10:08_0.80 reference_value: 1.629 setup: {} group: induction tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 08 trichloromethane ... methane 0.85 curve: 08 curve_name: trichloromethane ... methane curve_x: 0.85 shortname: 08_trichloromethane-methane_0.85 geometry: X40x10:08_0.85 reference_value: -0.207 setup: {} group: induction tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 08 trichloromethane ... methane 0.90 curve: 08 curve_name: trichloromethane ... methane curve_x: 0.90 shortname: 08_trichloromethane-methane_0.90 geometry: X40x10:08_0.90 reference_value: -0.949 setup: {} group: induction tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 08 trichloromethane ... methane 0.95 curve: 08 curve_name: trichloromethane ... methane curve_x: 0.95 shortname: 08_trichloromethane-methane_0.95 geometry: X40x10:08_0.95 reference_value: -1.156 setup: {} group: induction tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 08 trichloromethane ... methane 1.00 curve: 08 curve_name: trichloromethane ... methane curve_x: 1.00 shortname: 08_trichloromethane-methane_1.00 geometry: X40x10:08_1.00 reference_value: -1.117 setup: {} group: induction tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 08 trichloromethane ... methane 1.05 curve: 08 curve_name: trichloromethane ... methane curve_x: 1.05 shortname: 08_trichloromethane-methane_1.05 geometry: X40x10:08_1.05 reference_value: -0.983 setup: {} group: induction tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 08 trichloromethane ... methane 1.10 curve: 08 curve_name: trichloromethane ... methane curve_x: 1.10 shortname: 08_trichloromethane-methane_1.10 geometry: X40x10:08_1.10 reference_value: -0.824 setup: {} group: induction tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 08 trichloromethane ... methane 1.25 curve: 08 curve_name: trichloromethane ... methane curve_x: 1.25 shortname: 08_trichloromethane-methane_1.25 geometry: X40x10:08_1.25 reference_value: -0.436 setup: {} group: induction tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 08 trichloromethane ... methane 1.50 curve: 08 curve_name: trichloromethane ... methane curve_x: 1.50 shortname: 08_trichloromethane-methane_1.50 geometry: X40x10:08_1.50 reference_value: -0.149 setup: {} group: induction tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 08 trichloromethane ... methane 2.00 curve: 08 curve_name: trichloromethane ... methane curve_x: 2.00 shortname: 08_trichloromethane-methane_2.00 geometry: X40x10:08_2.00 reference_value: -0.025 setup: {} group: induction tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 09 fluoromethane dimer 0.80 curve: 09 curve_name: fluoromethane dimer curve_x: 0.80 shortname: 09_fluoromethane-fluoromethane_0.80 geometry: X40x10:09_0.80 reference_value: 0.675 setup: {} group: dipole_dipole tags: "fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 09 fluoromethane dimer 0.85 curve: 09 curve_name: fluoromethane dimer curve_x: 0.85 shortname: 09_fluoromethane-fluoromethane_0.85 geometry: X40x10:09_0.85 reference_value: -0.849 setup: {} group: dipole_dipole tags: "fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 09 fluoromethane dimer 0.90 curve: 09 curve_name: fluoromethane dimer curve_x: 0.90 shortname: 09_fluoromethane-fluoromethane_0.90 geometry: X40x10:09_0.90 reference_value: -1.461 setup: {} group: dipole_dipole tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 09 fluoromethane dimer 0.95 curve: 09 curve_name: fluoromethane dimer curve_x: 0.95 shortname: 09_fluoromethane-fluoromethane_0.95 geometry: X40x10:09_0.95 reference_value: -1.628 setup: {} group: dipole_dipole tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 09 fluoromethane dimer 1.00 curve: 09 curve_name: fluoromethane dimer curve_x: 1.00 shortname: 09_fluoromethane-fluoromethane_1.00 geometry: X40x10:09_1.00 reference_value: -1.59 setup: {} group: dipole_dipole tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 09 fluoromethane dimer 1.05 curve: 09 curve_name: fluoromethane dimer curve_x: 1.05 shortname: 09_fluoromethane-fluoromethane_1.05 geometry: X40x10:09_1.05 reference_value: -1.469 setup: {} group: dipole_dipole tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 09 fluoromethane dimer 1.10 curve: 09 curve_name: fluoromethane dimer curve_x: 1.10 shortname: 09_fluoromethane-fluoromethane_1.10 geometry: X40x10:09_1.10 reference_value: -1.322 setup: {} group: dipole_dipole tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 09 fluoromethane dimer 1.25 curve: 09 curve_name: fluoromethane dimer curve_x: 1.25 shortname: 09_fluoromethane-fluoromethane_1.25 geometry: X40x10:09_1.25 reference_value: -0.93 setup: {} group: dipole_dipole tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 09 fluoromethane dimer 1.50 curve: 09 curve_name: fluoromethane dimer curve_x: 1.50 shortname: 09_fluoromethane-fluoromethane_1.50 geometry: X40x10:09_1.50 reference_value: -0.55 setup: {} group: dipole_dipole tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 09 fluoromethane dimer 2.00 curve: 09 curve_name: fluoromethane dimer curve_x: 2.00 shortname: 09_fluoromethane-fluoromethane_2.00 geometry: X40x10:09_2.00 reference_value: -0.256 setup: {} group: dipole_dipole tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 10 chloromethane dimer 0.80 curve: 10 curve_name: chloromethane dimer curve_x: 0.80 shortname: 10_chloromethane-chloromethane_0.80 geometry: X40x10:10_0.80 reference_value: 1.215 setup: {} group: dipole_dipole tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 10 chloromethane dimer 0.85 curve: 10 curve_name: chloromethane dimer curve_x: 0.85 shortname: 10_chloromethane-chloromethane_0.85 geometry: X40x10:10_0.85 reference_value: -0.445 setup: {} group: dipole_dipole tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 10 chloromethane dimer 0.90 curve: 10 curve_name: chloromethane dimer curve_x: 0.90 shortname: 10_chloromethane-chloromethane_0.90 geometry: X40x10:10_0.90 reference_value: -1.13 setup: {} group: dipole_dipole tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 10 chloromethane dimer 0.95 curve: 10 curve_name: chloromethane dimer curve_x: 0.95 shortname: 10_chloromethane-chloromethane_0.95 geometry: X40x10:10_0.95 reference_value: -1.332 setup: {} group: dipole_dipole tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 10 chloromethane dimer 1.00 curve: 10 curve_name: chloromethane dimer curve_x: 1.00 shortname: 10_chloromethane-chloromethane_1.00 geometry: X40x10:10_1.00 reference_value: -1.31 setup: {} group: dipole_dipole tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 10 chloromethane dimer 1.05 curve: 10 curve_name: chloromethane dimer curve_x: 1.05 shortname: 10_chloromethane-chloromethane_1.05 geometry: X40x10:10_1.05 reference_value: -1.196 setup: {} group: dipole_dipole tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 10 chloromethane dimer 1.10 curve: 10 curve_name: chloromethane dimer curve_x: 1.10 shortname: 10_chloromethane-chloromethane_1.10 geometry: X40x10:10_1.10 reference_value: -1.056 setup: {} group: dipole_dipole tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 10 chloromethane dimer 1.25 curve: 10 curve_name: chloromethane dimer curve_x: 1.25 shortname: 10_chloromethane-chloromethane_1.25 geometry: X40x10:10_1.25 reference_value: -0.69 setup: {} group: dipole_dipole tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 10 chloromethane dimer 1.50 curve: 10 curve_name: chloromethane dimer curve_x: 1.50 shortname: 10_chloromethane-chloromethane_1.50 geometry: X40x10:10_1.50 reference_value: -0.374 setup: {} group: dipole_dipole tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 10 chloromethane dimer 2.00 curve: 10 curve_name: chloromethane dimer curve_x: 2.00 shortname: 10_chloromethane-chloromethane_2.00 geometry: X40x10:10_2.00 reference_value: -0.166 setup: {} group: dipole_dipole tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 11 F3ben ... ben 0.80 curve: 11 curve_name: F3ben ... ben curve_x: 0.80 shortname: 11_benF3-ben_0.80 geometry: X40x10:11_0.80 reference_value: 8.633 setup: {} group: stack tags: "fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 11 F3ben ... ben 0.85 curve: 11 curve_name: F3ben ... ben curve_x: 0.85 shortname: 11_benF3-ben_0.85 geometry: X40x10:11_0.85 reference_value: 1.517 setup: {} group: stack tags: "fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 11 F3ben ... ben 0.90 curve: 11 curve_name: F3ben ... ben curve_x: 0.90 shortname: 11_benF3-ben_0.90 geometry: X40x10:11_0.90 reference_value: -2.199 setup: {} group: stack tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 11 F3ben ... ben 0.95 curve: 11 curve_name: F3ben ... ben curve_x: 0.95 shortname: 11_benF3-ben_0.95 geometry: X40x10:11_0.95 reference_value: -3.905 setup: {} group: stack tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 11 F3ben ... ben 1.00 curve: 11 curve_name: F3ben ... ben curve_x: 1.00 shortname: 11_benF3-ben_1.00 geometry: X40x10:11_1.00 reference_value: -4.47 setup: {} group: stack tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 11 F3ben ... ben 1.05 curve: 11 curve_name: F3ben ... ben curve_x: 1.05 shortname: 11_benF3-ben_1.05 geometry: X40x10:11_1.05 reference_value: -4.419 setup: {} group: stack tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 11 F3ben ... ben 1.10 curve: 11 curve_name: F3ben ... ben curve_x: 1.10 shortname: 11_benF3-ben_1.10 geometry: X40x10:11_1.10 reference_value: -4.066 setup: {} group: stack tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 11 F3ben ... ben 1.25 curve: 11 curve_name: F3ben ... ben curve_x: 1.25 shortname: 11_benF3-ben_1.25 geometry: X40x10:11_1.25 reference_value: -2.624 setup: {} group: stack tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 11 F3ben ... ben 1.50 curve: 11 curve_name: F3ben ... ben curve_x: 1.50 shortname: 11_benF3-ben_1.50 geometry: X40x10:11_1.50 reference_value: -1.08 setup: {} group: stack tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 11 F3ben ... ben 2.00 curve: 11 curve_name: F3ben ... ben curve_x: 2.00 shortname: 11_benF3-ben_2.00 geometry: X40x10:11_2.00 reference_value: -0.221 setup: {} group: stack tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 12 F6ben ... ben 0.80 curve: 12 curve_name: F6ben ... ben curve_x: 0.80 shortname: 12_benF6-ben_0.80 geometry: X40x10:12_0.80 reference_value: 11.949 setup: {} group: stack tags: "fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 12 F6ben ... ben 0.85 curve: 12 curve_name: F6ben ... ben curve_x: 0.85 shortname: 12_benF6-ben_0.85 geometry: X40x10:12_0.85 reference_value: 1.711 setup: {} group: stack tags: "fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 12 F6ben ... ben 0.90 curve: 12 curve_name: F6ben ... ben curve_x: 0.90 shortname: 12_benF6-ben_0.90 geometry: X40x10:12_0.90 reference_value: -3.399 setup: {} group: stack tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 12 F6ben ... ben 0.95 curve: 12 curve_name: F6ben ... ben curve_x: 0.95 shortname: 12_benF6-ben_0.95 geometry: X40x10:12_0.95 reference_value: -5.605 setup: {} group: stack tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 12 F6ben ... ben 1.00 curve: 12 curve_name: F6ben ... ben curve_x: 1.00 shortname: 12_benF6-ben_1.00 geometry: X40x10:12_1.00 reference_value: -6.234 setup: {} group: stack tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 12 F6ben ... ben 1.05 curve: 12 curve_name: F6ben ... ben curve_x: 1.05 shortname: 12_benF6-ben_1.05 geometry: X40x10:12_1.05 reference_value: -6.056 setup: {} group: stack tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 12 F6ben ... ben 1.10 curve: 12 curve_name: F6ben ... ben curve_x: 1.10 shortname: 12_benF6-ben_1.10 geometry: X40x10:12_1.10 reference_value: -5.51 setup: {} group: stack tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 12 F6ben ... ben 1.25 curve: 12 curve_name: F6ben ... ben curve_x: 1.25 shortname: 12_benF6-ben_1.25 geometry: X40x10:12_1.25 reference_value: -3.529 setup: {} group: stack tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 12 F6ben ... ben 1.50 curve: 12 curve_name: F6ben ... ben curve_x: 1.50 shortname: 12_benF6-ben_1.50 geometry: X40x10:12_1.50 reference_value: -1.518 setup: {} group: stack tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 12 F6ben ... ben 2.00 curve: 12 curve_name: F6ben ... ben curve_x: 2.00 shortname: 12_benF6-ben_2.00 geometry: X40x10:12_2.00 reference_value: -0.37 setup: {} group: stack tags: "x40x8,fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 13 chloromethane ... fmdh 0.80 curve: 13 curve_name: chloromethane ... fmdh curve_x: 0.80 shortname: 13_chloromethane-formaldehyde_0.80 geometry: X40x10:13_0.80 reference_value: 3.054 setup: {} group: X-bond tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 13 chloromethane ... fmdh 0.85 curve: 13 curve_name: chloromethane ... fmdh curve_x: 0.85 shortname: 13_chloromethane-formaldehyde_0.85 geometry: X40x10:13_0.85 reference_value: 0.171 setup: {} group: X-bond tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 13 chloromethane ... fmdh 0.90 curve: 13 curve_name: chloromethane ... fmdh curve_x: 0.90 shortname: 13_chloromethane-formaldehyde_0.90 geometry: X40x10:13_0.90 reference_value: -0.88 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 13 chloromethane ... fmdh 0.95 curve: 13 curve_name: chloromethane ... fmdh curve_x: 0.95 shortname: 13_chloromethane-formaldehyde_0.95 geometry: X40x10:13_0.95 reference_value: -1.162 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 13 chloromethane ... fmdh 1.00 curve: 13 curve_name: chloromethane ... fmdh curve_x: 1.00 shortname: 13_chloromethane-formaldehyde_1.00 geometry: X40x10:13_1.00 reference_value: -1.132 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 13 chloromethane ... fmdh 1.05 curve: 13 curve_name: chloromethane ... fmdh curve_x: 1.05 shortname: 13_chloromethane-formaldehyde_1.05 geometry: X40x10:13_1.05 reference_value: -0.991 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 13 chloromethane ... fmdh 1.10 curve: 13 curve_name: chloromethane ... fmdh curve_x: 1.10 shortname: 13_chloromethane-formaldehyde_1.10 geometry: X40x10:13_1.10 reference_value: -0.823 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 13 chloromethane ... fmdh 1.25 curve: 13 curve_name: chloromethane ... fmdh curve_x: 1.25 shortname: 13_chloromethane-formaldehyde_1.25 geometry: X40x10:13_1.25 reference_value: -0.419 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 13 chloromethane ... fmdh 1.50 curve: 13 curve_name: chloromethane ... fmdh curve_x: 1.50 shortname: 13_chloromethane-formaldehyde_1.50 geometry: X40x10:13_1.50 reference_value: -0.125 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 13 chloromethane ... fmdh 2.00 curve: 13 curve_name: chloromethane ... fmdh curve_x: 2.00 shortname: 13_chloromethane-formaldehyde_2.00 geometry: X40x10:13_2.00 reference_value: -0.006 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 14 bromomethane ... fmdh 0.80 curve: 14 curve_name: bromomethane ... fmdh curve_x: 0.80 shortname: 14_bromomethane-formaldehyde_0.80 geometry: X40x10:14_0.80 reference_value: 3.464 setup: {} group: X-bond tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 14 bromomethane ... fmdh 0.85 curve: 14 curve_name: bromomethane ... fmdh curve_x: 0.85 shortname: 14_bromomethane-formaldehyde_0.85 geometry: X40x10:14_0.85 reference_value: 0.465 setup: {} group: X-bond tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 14 bromomethane ... fmdh 0.90 curve: 14 curve_name: bromomethane ... fmdh curve_x: 0.90 shortname: 14_bromomethane-formaldehyde_0.90 geometry: X40x10:14_0.90 reference_value: -0.991 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 14 bromomethane ... fmdh 0.95 curve: 14 curve_name: bromomethane ... fmdh curve_x: 0.95 shortname: 14_bromomethane-formaldehyde_0.95 geometry: X40x10:14_0.95 reference_value: -1.642 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 14 bromomethane ... fmdh 1.00 curve: 14 curve_name: bromomethane ... fmdh curve_x: 1.00 shortname: 14_bromomethane-formaldehyde_1.00 geometry: X40x10:14_1.00 reference_value: -1.695 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 14 bromomethane ... fmdh 1.05 curve: 14 curve_name: bromomethane ... fmdh curve_x: 1.05 shortname: 14_bromomethane-formaldehyde_1.05 geometry: X40x10:14_1.05 reference_value: -1.499 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 14 bromomethane ... fmdh 1.10 curve: 14 curve_name: bromomethane ... fmdh curve_x: 1.10 shortname: 14_bromomethane-formaldehyde_1.10 geometry: X40x10:14_1.10 reference_value: -1.24 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 14 bromomethane ... fmdh 1.25 curve: 14 curve_name: bromomethane ... fmdh curve_x: 1.25 shortname: 14_bromomethane-formaldehyde_1.25 geometry: X40x10:14_1.25 reference_value: -0.608 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 14 bromomethane ... fmdh 1.50 curve: 14 curve_name: bromomethane ... fmdh curve_x: 1.50 shortname: 14_bromomethane-formaldehyde_1.50 geometry: X40x10:14_1.50 reference_value: -0.165 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 14 bromomethane ... fmdh 2.00 curve: 14 curve_name: bromomethane ... fmdh curve_x: 2.00 shortname: 14_bromomethane-formaldehyde_2.00 geometry: X40x10:14_2.00 reference_value: 0 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 15 iodomethane ... fmdh 0.80 curve: 15 curve_name: iodomethane ... fmdh curve_x: 0.80 shortname: 15_iodomethane-formaldehyde_0.80 geometry: X40x10:15_0.80 reference_value: 2.526 setup: {} group: X-bond tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 15 iodomethane ... fmdh 0.85 curve: 15 curve_name: iodomethane ... fmdh curve_x: 0.85 shortname: 15_iodomethane-formaldehyde_0.85 geometry: X40x10:15_0.85 reference_value: -0.441 setup: {} group: X-bond tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 15 iodomethane ... fmdh 0.90 curve: 15 curve_name: iodomethane ... fmdh curve_x: 0.90 shortname: 15_iodomethane-formaldehyde_0.90 geometry: X40x10:15_0.90 reference_value: -1.817 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 15 iodomethane ... fmdh 0.95 curve: 15 curve_name: iodomethane ... fmdh curve_x: 0.95 shortname: 15_iodomethane-formaldehyde_0.95 geometry: X40x10:15_0.95 reference_value: -2.311 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 15 iodomethane ... fmdh 1.00 curve: 15 curve_name: iodomethane ... fmdh curve_x: 1.00 shortname: 15_iodomethane-formaldehyde_1.00 geometry: X40x10:15_1.00 reference_value: -2.342 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 15 iodomethane ... fmdh 1.05 curve: 15 curve_name: iodomethane ... fmdh curve_x: 1.05 shortname: 15_iodomethane-formaldehyde_1.05 geometry: X40x10:15_1.05 reference_value: -2.151 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 15 iodomethane ... fmdh 1.10 curve: 15 curve_name: iodomethane ... fmdh curve_x: 1.10 shortname: 15_iodomethane-formaldehyde_1.10 geometry: X40x10:15_1.10 reference_value: -1.875 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 15 iodomethane ... fmdh 1.25 curve: 15 curve_name: iodomethane ... fmdh curve_x: 1.25 shortname: 15_iodomethane-formaldehyde_1.25 geometry: X40x10:15_1.25 reference_value: -1.073 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 15 iodomethane ... fmdh 1.50 curve: 15 curve_name: iodomethane ... fmdh curve_x: 1.50 shortname: 15_iodomethane-formaldehyde_1.50 geometry: X40x10:15_1.50 reference_value: -0.328 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 15 iodomethane ... fmdh 2.00 curve: 15 curve_name: iodomethane ... fmdh curve_x: 2.00 shortname: 15_iodomethane-formaldehyde_2.00 geometry: X40x10:15_2.00 reference_value: -0.029 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 16 F3chloromethane ... fmdh 0.80 curve: 16 curve_name: F3chloromethane ... fmdh curve_x: 0.80 shortname: 16_F3chloromethane-formaldehyde_0.80 geometry: X40x10:16_0.80 reference_value: 1.19 setup: {} group: X-bond tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 16 F3chloromethane ... fmdh 0.85 curve: 16 curve_name: F3chloromethane ... fmdh curve_x: 0.85 shortname: 16_F3chloromethane-formaldehyde_0.85 geometry: X40x10:16_0.85 reference_value: -0.979 setup: {} group: X-bond tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 16 F3chloromethane ... fmdh 0.90 curve: 16 curve_name: F3chloromethane ... fmdh curve_x: 0.90 shortname: 16_F3chloromethane-formaldehyde_0.90 geometry: X40x10:16_0.90 reference_value: -1.938 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 16 F3chloromethane ... fmdh 0.95 curve: 16 curve_name: F3chloromethane ... fmdh curve_x: 0.95 shortname: 16_F3chloromethane-formaldehyde_0.95 geometry: X40x10:16_0.95 reference_value: -2.238 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 16 F3chloromethane ... fmdh 1.00 curve: 16 curve_name: F3chloromethane ... fmdh curve_x: 1.00 shortname: 16_F3chloromethane-formaldehyde_1.00 geometry: X40x10:16_1.00 reference_value: -2.2 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 16 F3chloromethane ... fmdh 1.05 curve: 16 curve_name: F3chloromethane ... fmdh curve_x: 1.05 shortname: 16_F3chloromethane-formaldehyde_1.05 geometry: X40x10:16_1.05 reference_value: -2.009 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 16 F3chloromethane ... fmdh 1.10 curve: 16 curve_name: F3chloromethane ... fmdh curve_x: 1.10 shortname: 16_F3chloromethane-formaldehyde_1.10 geometry: X40x10:16_1.10 reference_value: -1.763 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 16 F3chloromethane ... fmdh 1.25 curve: 16 curve_name: F3chloromethane ... fmdh curve_x: 1.25 shortname: 16_F3chloromethane-formaldehyde_1.25 geometry: X40x10:16_1.25 reference_value: -1.083 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 16 F3chloromethane ... fmdh 1.50 curve: 16 curve_name: F3chloromethane ... fmdh curve_x: 1.50 shortname: 16_F3chloromethane-formaldehyde_1.50 geometry: X40x10:16_1.50 reference_value: -0.447 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 16 F3chloromethane ... fmdh 2.00 curve: 16 curve_name: F3chloromethane ... fmdh curve_x: 2.00 shortname: 16_F3chloromethane-formaldehyde_2.00 geometry: X40x10:16_2.00 reference_value: -0.116 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 17 F3bromomethane ... fmdh 0.80 curve: 17 curve_name: F3bromomethane ... fmdh curve_x: 0.80 shortname: 17_F3bromomethane-formaldehyde_0.80 geometry: X40x10:17_0.80 reference_value: 1.44 setup: {} group: X-bond tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 17 F3bromomethane ... fmdh 0.85 curve: 17 curve_name: F3bromomethane ... fmdh curve_x: 0.85 shortname: 17_F3bromomethane-formaldehyde_0.85 geometry: X40x10:17_0.85 reference_value: -1.357 setup: {} group: X-bond tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 17 F3bromomethane ... fmdh 0.90 curve: 17 curve_name: F3bromomethane ... fmdh curve_x: 0.90 shortname: 17_F3bromomethane-formaldehyde_0.90 geometry: X40x10:17_0.90 reference_value: -2.636 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 17 F3bromomethane ... fmdh 0.95 curve: 17 curve_name: F3bromomethane ... fmdh curve_x: 0.95 shortname: 17_F3bromomethane-formaldehyde_0.95 geometry: X40x10:17_0.95 reference_value: -3.065 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 17 F3bromomethane ... fmdh 1.00 curve: 17 curve_name: F3bromomethane ... fmdh curve_x: 1.00 shortname: 17_F3bromomethane-formaldehyde_1.00 geometry: X40x10:17_1.00 reference_value: -3.046 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 17 F3bromomethane ... fmdh 1.05 curve: 17 curve_name: F3bromomethane ... fmdh curve_x: 1.05 shortname: 17_F3bromomethane-formaldehyde_1.05 geometry: X40x10:17_1.05 reference_value: -2.812 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 17 F3bromomethane ... fmdh 1.10 curve: 17 curve_name: F3bromomethane ... fmdh curve_x: 1.10 shortname: 17_F3bromomethane-formaldehyde_1.10 geometry: X40x10:17_1.10 reference_value: -2.495 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 17 F3bromomethane ... fmdh 1.25 curve: 17 curve_name: F3bromomethane ... fmdh curve_x: 1.25 shortname: 17_F3bromomethane-formaldehyde_1.25 geometry: X40x10:17_1.25 reference_value: -1.576 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 17 F3bromomethane ... fmdh 1.50 curve: 17 curve_name: F3bromomethane ... fmdh curve_x: 1.50 shortname: 17_F3bromomethane-formaldehyde_1.50 geometry: X40x10:17_1.50 reference_value: -0.71 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 17 F3bromomethane ... fmdh 2.00 curve: 17 curve_name: F3bromomethane ... fmdh curve_x: 2.00 shortname: 17_F3bromomethane-formaldehyde_2.00 geometry: X40x10:17_2.00 reference_value: -0.203 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 18 F3iodomethane ... fmdh 0.80 curve: 18 curve_name: F3iodomethane ... fmdh curve_x: 0.80 shortname: 18_F3iodomethane-formaldehyde_0.80 geometry: X40x10:18_0.80 reference_value: 1.433 setup: {} group: X-bond tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 18 F3iodomethane ... fmdh 0.85 curve: 18 curve_name: F3iodomethane ... fmdh curve_x: 0.85 shortname: 18_F3iodomethane-formaldehyde_0.85 geometry: X40x10:18_0.85 reference_value: -1.932 setup: {} group: X-bond tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 18 F3iodomethane ... fmdh 0.90 curve: 18 curve_name: F3iodomethane ... fmdh curve_x: 0.90 shortname: 18_F3iodomethane-formaldehyde_0.90 geometry: X40x10:18_0.90 reference_value: -3.484 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 18 F3iodomethane ... fmdh 0.95 curve: 18 curve_name: F3iodomethane ... fmdh curve_x: 0.95 shortname: 18_F3iodomethane-formaldehyde_0.95 geometry: X40x10:18_0.95 reference_value: -4.011 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 18 F3iodomethane ... fmdh 1.00 curve: 18 curve_name: F3iodomethane ... fmdh curve_x: 1.00 shortname: 18_F3iodomethane-formaldehyde_1.00 geometry: X40x10:18_1.00 reference_value: -3.988 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 18 F3iodomethane ... fmdh 1.05 curve: 18 curve_name: F3iodomethane ... fmdh curve_x: 1.05 shortname: 18_F3iodomethane-formaldehyde_1.05 geometry: X40x10:18_1.05 reference_value: -3.694 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 18 F3iodomethane ... fmdh 1.10 curve: 18 curve_name: F3iodomethane ... fmdh curve_x: 1.10 shortname: 18_F3iodomethane-formaldehyde_1.10 geometry: X40x10:18_1.10 reference_value: -3.292 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 18 F3iodomethane ... fmdh 1.25 curve: 18 curve_name: F3iodomethane ... fmdh curve_x: 1.25 shortname: 18_F3iodomethane-formaldehyde_1.25 geometry: X40x10:18_1.25 reference_value: -2.107 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 18 F3iodomethane ... fmdh 1.50 curve: 18 curve_name: F3iodomethane ... fmdh curve_x: 1.50 shortname: 18_F3iodomethane-formaldehyde_1.50 geometry: X40x10:18_1.50 reference_value: -0.967 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 18 F3iodomethane ... fmdh 2.00 curve: 18 curve_name: F3iodomethane ... fmdh curve_x: 2.00 shortname: 18_F3iodomethane-formaldehyde_2.00 geometry: X40x10:18_2.00 reference_value: -0.285 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 19 benCl ... acetone 0.80 curve: 19 curve_name: benCl ... acetone curve_x: 0.80 shortname: 19_benCl-acetone_0.80 geometry: X40x10:19_0.80 reference_value: 0.902 setup: {} group: X-bond tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 19 benCl ... acetone 0.85 curve: 19 curve_name: benCl ... acetone curve_x: 0.85 shortname: 19_benCl-acetone_0.85 geometry: X40x10:19_0.85 reference_value: -0.625 setup: {} group: X-bond tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 19 benCl ... acetone 0.90 curve: 19 curve_name: benCl ... acetone curve_x: 0.90 shortname: 19_benCl-acetone_0.90 geometry: X40x10:19_0.90 reference_value: -1.29 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 19 benCl ... acetone 0.95 curve: 19 curve_name: benCl ... acetone curve_x: 0.95 shortname: 19_benCl-acetone_0.95 geometry: X40x10:19_0.95 reference_value: -1.487 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 19 benCl ... acetone 1.00 curve: 19 curve_name: benCl ... acetone curve_x: 1.00 shortname: 19_benCl-acetone_1.00 geometry: X40x10:19_1.00 reference_value: -1.448 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 19 benCl ... acetone 1.05 curve: 19 curve_name: benCl ... acetone curve_x: 1.05 shortname: 19_benCl-acetone_1.05 geometry: X40x10:19_1.05 reference_value: -1.301 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 19 benCl ... acetone 1.10 curve: 19 curve_name: benCl ... acetone curve_x: 1.10 shortname: 19_benCl-acetone_1.10 geometry: X40x10:19_1.10 reference_value: -1.115 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 19 benCl ... acetone 1.25 curve: 19 curve_name: benCl ... acetone curve_x: 1.25 shortname: 19_benCl-acetone_1.25 geometry: X40x10:19_1.25 reference_value: -0.576 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 19 benCl ... acetone 1.50 curve: 19 curve_name: benCl ... acetone curve_x: 1.50 shortname: 19_benCl-acetone_1.50 geometry: X40x10:19_1.50 reference_value: -0.113 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 19 benCl ... acetone 2.00 curve: 19 curve_name: benCl ... acetone curve_x: 2.00 shortname: 19_benCl-acetone_2.00 geometry: X40x10:19_2.00 reference_value: 0.032 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 20 benBr ... acetone 0.80 curve: 20 curve_name: benBr ... acetone curve_x: 0.80 shortname: 20_benBr-acetone_0.80 geometry: X40x10:20_0.80 reference_value: 1.7 setup: {} group: X-bond tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 20 benBr ... acetone 0.85 curve: 20 curve_name: benBr ... acetone curve_x: 0.85 shortname: 20_benBr-acetone_0.85 geometry: X40x10:20_0.85 reference_value: -0.779 setup: {} group: X-bond tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 20 benBr ... acetone 0.90 curve: 20 curve_name: benBr ... acetone curve_x: 0.90 shortname: 20_benBr-acetone_0.90 geometry: X40x10:20_0.90 reference_value: -1.948 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 20 benBr ... acetone 0.95 curve: 20 curve_name: benBr ... acetone curve_x: 0.95 shortname: 20_benBr-acetone_0.95 geometry: X40x10:20_0.95 reference_value: -2.374 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 20 benBr ... acetone 1.00 curve: 20 curve_name: benBr ... acetone curve_x: 1.00 shortname: 20_benBr-acetone_1.00 geometry: X40x10:20_1.00 reference_value: -2.399 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 20 benBr ... acetone 1.05 curve: 20 curve_name: benBr ... acetone curve_x: 1.05 shortname: 20_benBr-acetone_1.05 geometry: X40x10:20_1.05 reference_value: -2.225 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 20 benBr ... acetone 1.10 curve: 20 curve_name: benBr ... acetone curve_x: 1.10 shortname: 20_benBr-acetone_1.10 geometry: X40x10:20_1.10 reference_value: -1.967 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 20 benBr ... acetone 1.25 curve: 20 curve_name: benBr ... acetone curve_x: 1.25 shortname: 20_benBr-acetone_1.25 geometry: X40x10:20_1.25 reference_value: -1.183 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 20 benBr ... acetone 1.50 curve: 20 curve_name: benBr ... acetone curve_x: 1.50 shortname: 20_benBr-acetone_1.50 geometry: X40x10:20_1.50 reference_value: -0.41 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 20 benBr ... acetone 2.00 curve: 20 curve_name: benBr ... acetone curve_x: 2.00 shortname: 20_benBr-acetone_2.00 geometry: X40x10:20_2.00 reference_value: -0.018 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 21 benI ... acetone 0.80 curve: 21 curve_name: benI ... acetone curve_x: 0.80 shortname: 21_benI-acetone_0.80 geometry: X40x10:21_0.80 reference_value: 1.578 setup: {} group: X-bond tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 21 benI ... acetone 0.85 curve: 21 curve_name: benI ... acetone curve_x: 0.85 shortname: 21_benI-acetone_0.85 geometry: X40x10:21_0.85 reference_value: -1.444 setup: {} group: X-bond tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 21 benI ... acetone 0.90 curve: 21 curve_name: benI ... acetone curve_x: 0.90 shortname: 21_benI-acetone_0.90 geometry: X40x10:21_0.90 reference_value: -2.872 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 21 benI ... acetone 0.95 curve: 21 curve_name: benI ... acetone curve_x: 0.95 shortname: 21_benI-acetone_0.95 geometry: X40x10:21_0.95 reference_value: -3.381 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 21 benI ... acetone 1.00 curve: 21 curve_name: benI ... acetone curve_x: 1.00 shortname: 21_benI-acetone_1.00 geometry: X40x10:21_1.00 reference_value: -3.387 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 21 benI ... acetone 1.05 curve: 21 curve_name: benI ... acetone curve_x: 1.05 shortname: 21_benI-acetone_1.05 geometry: X40x10:21_1.05 reference_value: -3.139 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 21 benI ... acetone 1.10 curve: 21 curve_name: benI ... acetone curve_x: 1.10 shortname: 21_benI-acetone_1.10 geometry: X40x10:21_1.10 reference_value: -2.786 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 21 benI ... acetone 1.25 curve: 21 curve_name: benI ... acetone curve_x: 1.25 shortname: 21_benI-acetone_1.25 geometry: X40x10:21_1.25 reference_value: -1.716 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 21 benI ... acetone 1.50 curve: 21 curve_name: benI ... acetone curve_x: 1.50 shortname: 21_benI-acetone_1.50 geometry: X40x10:21_1.50 reference_value: -0.676 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 21 benI ... acetone 2.00 curve: 21 curve_name: benI ... acetone curve_x: 2.00 shortname: 21_benI-acetone_2.00 geometry: X40x10:21_2.00 reference_value: -0.104 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 22 benCl ... Nm3 0.80 curve: 22 curve_name: benCl ... Nm3 curve_x: 0.80 shortname: 22_benCl-Nm3_0.80 geometry: X40x10:22_0.80 reference_value: 1.671 setup: {} group: X-bond tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 22 benCl ... Nm3 0.85 curve: 22 curve_name: benCl ... Nm3 curve_x: 0.85 shortname: 22_benCl-Nm3_0.85 geometry: X40x10:22_0.85 reference_value: -0.604 setup: {} group: X-bond tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 22 benCl ... Nm3 0.90 curve: 22 curve_name: benCl ... Nm3 curve_x: 0.90 shortname: 22_benCl-Nm3_0.90 geometry: X40x10:22_0.90 reference_value: -1.682 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 22 benCl ... Nm3 0.95 curve: 22 curve_name: benCl ... Nm3 curve_x: 0.95 shortname: 22_benCl-Nm3_0.95 geometry: X40x10:22_0.95 reference_value: -2.073 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 22 benCl ... Nm3 1.00 curve: 22 curve_name: benCl ... Nm3 curve_x: 1.00 shortname: 22_benCl-Nm3_1.00 geometry: X40x10:22_1.00 reference_value: -2.092 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 22 benCl ... Nm3 1.05 curve: 22 curve_name: benCl ... Nm3 curve_x: 1.05 shortname: 22_benCl-Nm3_1.05 geometry: X40x10:22_1.05 reference_value: -1.927 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 22 benCl ... Nm3 1.10 curve: 22 curve_name: benCl ... Nm3 curve_x: 1.10 shortname: 22_benCl-Nm3_1.10 geometry: X40x10:22_1.10 reference_value: -1.686 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 22 benCl ... Nm3 1.25 curve: 22 curve_name: benCl ... Nm3 curve_x: 1.25 shortname: 22_benCl-Nm3_1.25 geometry: X40x10:22_1.25 reference_value: -0.97 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 22 benCl ... Nm3 1.50 curve: 22 curve_name: benCl ... Nm3 curve_x: 1.50 shortname: 22_benCl-Nm3_1.50 geometry: X40x10:22_1.50 reference_value: -0.312 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 22 benCl ... Nm3 2.00 curve: 22 curve_name: benCl ... Nm3 curve_x: 2.00 shortname: 22_benCl-Nm3_2.00 geometry: X40x10:22_2.00 reference_value: -0.005 setup: {} group: X-bond tags: "x40x8,chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 23 benBr ... Nm3 0.80 curve: 23 curve_name: benBr ... Nm3 curve_x: 0.80 shortname: 23_benBr-Nm3_0.80 geometry: X40x10:23_0.80 reference_value: 2.786 setup: {} group: X-bond tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 23 benBr ... Nm3 0.85 curve: 23 curve_name: benBr ... Nm3 curve_x: 0.85 shortname: 23_benBr-Nm3_0.85 geometry: X40x10:23_0.85 reference_value: -0.958 setup: {} group: X-bond tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 23 benBr ... Nm3 0.90 curve: 23 curve_name: benBr ... Nm3 curve_x: 0.90 shortname: 23_benBr-Nm3_0.90 geometry: X40x10:23_0.90 reference_value: -2.84 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 23 benBr ... Nm3 0.95 curve: 23 curve_name: benBr ... Nm3 curve_x: 0.95 shortname: 23_benBr-Nm3_0.95 geometry: X40x10:23_0.95 reference_value: -3.61 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 23 benBr ... Nm3 1.00 curve: 23 curve_name: benBr ... Nm3 curve_x: 1.00 shortname: 23_benBr-Nm3_1.00 geometry: X40x10:23_1.00 reference_value: -3.748 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 23 benBr ... Nm3 1.05 curve: 23 curve_name: benBr ... Nm3 curve_x: 1.05 shortname: 23_benBr-Nm3_1.05 geometry: X40x10:23_1.05 reference_value: -3.549 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 23 benBr ... Nm3 1.10 curve: 23 curve_name: benBr ... Nm3 curve_x: 1.10 shortname: 23_benBr-Nm3_1.10 geometry: X40x10:23_1.10 reference_value: -3.194 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 23 benBr ... Nm3 1.25 curve: 23 curve_name: benBr ... Nm3 curve_x: 1.25 shortname: 23_benBr-Nm3_1.25 geometry: X40x10:23_1.25 reference_value: -2.005 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 23 benBr ... Nm3 1.50 curve: 23 curve_name: benBr ... Nm3 curve_x: 1.50 shortname: 23_benBr-Nm3_1.50 geometry: X40x10:23_1.50 reference_value: -0.782 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 23 benBr ... Nm3 2.00 curve: 23 curve_name: benBr ... Nm3 curve_x: 2.00 shortname: 23_benBr-Nm3_2.00 geometry: X40x10:23_2.00 reference_value: -0.112 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 24 benI ... Nm3 0.80 curve: 24 curve_name: benI ... Nm3 curve_x: 0.80 shortname: 24_benI-Nm3_0.80 geometry: X40x10:24_0.80 reference_value: 3.632 setup: {} group: X-bond tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 24 benI ... Nm3 0.85 curve: 24 curve_name: benI ... Nm3 curve_x: 0.85 shortname: 24_benI-Nm3_0.85 geometry: X40x10:24_0.85 reference_value: -1.702 setup: {} group: X-bond tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 24 benI ... Nm3 0.90 curve: 24 curve_name: benI ... Nm3 curve_x: 0.90 shortname: 24_benI-Nm3_0.90 geometry: X40x10:24_0.90 reference_value: -4.394 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 24 benI ... Nm3 0.95 curve: 24 curve_name: benI ... Nm3 curve_x: 0.95 shortname: 24_benI-Nm3_0.95 geometry: X40x10:24_0.95 reference_value: -5.515 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 24 benI ... Nm3 1.00 curve: 24 curve_name: benI ... Nm3 curve_x: 1.00 shortname: 24_benI-Nm3_1.00 geometry: X40x10:24_1.00 reference_value: -5.732 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 24 benI ... Nm3 1.05 curve: 24 curve_name: benI ... Nm3 curve_x: 1.05 shortname: 24_benI-Nm3_1.05 geometry: X40x10:24_1.05 reference_value: -5.461 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 24 benI ... Nm3 1.10 curve: 24 curve_name: benI ... Nm3 curve_x: 1.10 shortname: 24_benI-Nm3_1.10 geometry: X40x10:24_1.10 reference_value: -4.955 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 24 benI ... Nm3 1.25 curve: 24 curve_name: benI ... Nm3 curve_x: 1.25 shortname: 24_benI-Nm3_1.25 geometry: X40x10:24_1.25 reference_value: -3.205 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 24 benI ... Nm3 1.50 curve: 24 curve_name: benI ... Nm3 curve_x: 1.50 shortname: 24_benI-Nm3_1.50 geometry: X40x10:24_1.50 reference_value: -1.329 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 24 benI ... Nm3 2.00 curve: 24 curve_name: benI ... Nm3 curve_x: 2.00 shortname: 24_benI-Nm3_2.00 geometry: X40x10:24_2.00 reference_value: -0.242 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 25 benBr ... mSH 0.80 curve: 25 curve_name: benBr ... mSH curve_x: 0.80 shortname: 25_benBr-mSH_0.80 geometry: X40x10:25_0.80 reference_value: 9.335 setup: {} group: X-bond tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 25 benBr ... mSH 0.85 curve: 25 curve_name: benBr ... mSH curve_x: 0.85 shortname: 25_benBr-mSH_0.85 geometry: X40x10:25_0.85 reference_value: 1.378 setup: {} group: X-bond tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 25 benBr ... mSH 0.90 curve: 25 curve_name: benBr ... mSH curve_x: 0.90 shortname: 25_benBr-mSH_0.90 geometry: X40x10:25_0.90 reference_value: -1.435 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 25 benBr ... mSH 0.95 curve: 25 curve_name: benBr ... mSH curve_x: 0.95 shortname: 25_benBr-mSH_0.95 geometry: X40x10:25_0.95 reference_value: -2.254 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 25 benBr ... mSH 1.00 curve: 25 curve_name: benBr ... mSH curve_x: 1.00 shortname: 25_benBr-mSH_1.00 geometry: X40x10:25_1.00 reference_value: -2.292 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 25 benBr ... mSH 1.05 curve: 25 curve_name: benBr ... mSH curve_x: 1.05 shortname: 25_benBr-mSH_1.05 geometry: X40x10:25_1.05 reference_value: -2.048 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 25 benBr ... mSH 1.10 curve: 25 curve_name: benBr ... mSH curve_x: 1.10 shortname: 25_benBr-mSH_1.10 geometry: X40x10:25_1.10 reference_value: -1.731 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 25 benBr ... mSH 1.25 curve: 25 curve_name: benBr ... mSH curve_x: 1.25 shortname: 25_benBr-mSH_1.25 geometry: X40x10:25_1.25 reference_value: -0.933 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 25 benBr ... mSH 1.50 curve: 25 curve_name: benBr ... mSH curve_x: 1.50 shortname: 25_benBr-mSH_1.50 geometry: X40x10:25_1.50 reference_value: -0.333 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 25 benBr ... mSH 2.00 curve: 25 curve_name: benBr ... mSH curve_x: 2.00 shortname: 25_benBr-mSH_2.00 geometry: X40x10:25_2.00 reference_value: -0.063 setup: {} group: X-bond tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 26 benI ... mSH 0.80 curve: 26 curve_name: benI ... mSH curve_x: 0.80 shortname: 26_benI-mSH_0.80 geometry: X40x10:26_0.80 reference_value: 11.716 setup: {} group: X-bond tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 26 benI ... mSH 0.85 curve: 26 curve_name: benI ... mSH curve_x: 0.85 shortname: 26_benI-mSH_0.85 geometry: X40x10:26_0.85 reference_value: 3.641 setup: {} group: X-bond tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 26 benI ... mSH 0.90 curve: 26 curve_name: benI ... mSH curve_x: 0.90 shortname: 26_benI-mSH_0.90 geometry: X40x10:26_0.90 reference_value: -1.296 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 26 benI ... mSH 0.95 curve: 26 curve_name: benI ... mSH curve_x: 0.95 shortname: 26_benI-mSH_0.95 geometry: X40x10:26_0.95 reference_value: -2.85 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 26 benI ... mSH 1.00 curve: 26 curve_name: benI ... mSH curve_x: 1.00 shortname: 26_benI-mSH_1.00 geometry: X40x10:26_1.00 reference_value: -3.062 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 26 benI ... mSH 1.05 curve: 26 curve_name: benI ... mSH curve_x: 1.05 shortname: 26_benI-mSH_1.05 geometry: X40x10:26_1.05 reference_value: -2.777 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 26 benI ... mSH 1.10 curve: 26 curve_name: benI ... mSH curve_x: 1.10 shortname: 26_benI-mSH_1.10 geometry: X40x10:26_1.10 reference_value: -2.35 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 26 benI ... mSH 1.25 curve: 26 curve_name: benI ... mSH curve_x: 1.25 shortname: 26_benI-mSH_1.25 geometry: X40x10:26_1.25 reference_value: -1.241 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 26 benI ... mSH 1.50 curve: 26 curve_name: benI ... mSH curve_x: 1.50 shortname: 26_benI-mSH_1.50 geometry: X40x10:26_1.50 reference_value: -0.422 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 26 benI ... mSH 2.00 curve: 26 curve_name: benI ... mSH curve_x: 2.00 shortname: 26_benI-mSH_2.00 geometry: X40x10:26_2.00 reference_value: -0.074 setup: {} group: X-bond tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 27 CH3Br ... ben 0.80 curve: 27 curve_name: CH3Br ... ben curve_x: 0.80 shortname: 27_CH3Br-ben_0.80 geometry: X40x10:27_0.80 reference_value: 4.271 setup: {} group: X-pi tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 27 CH3Br ... ben 0.85 curve: 27 curve_name: CH3Br ... ben curve_x: 0.85 shortname: 27_CH3Br-ben_0.85 geometry: X40x10:27_0.85 reference_value: 0.716 setup: {} group: X-pi tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 27 CH3Br ... ben 0.90 curve: 27 curve_name: CH3Br ... ben curve_x: 0.90 shortname: 27_CH3Br-ben_0.90 geometry: X40x10:27_0.90 reference_value: -1.007 setup: {} group: X-pi tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 27 CH3Br ... ben 0.95 curve: 27 curve_name: CH3Br ... ben curve_x: 0.95 shortname: 27_CH3Br-ben_0.95 geometry: X40x10:27_0.95 reference_value: -1.704 setup: {} group: X-pi tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 27 CH3Br ... ben 1.00 curve: 27 curve_name: CH3Br ... ben curve_x: 1.00 shortname: 27_CH3Br-ben_1.00 geometry: X40x10:27_1.00 reference_value: -1.858 setup: {} group: X-pi tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 27 CH3Br ... ben 1.05 curve: 27 curve_name: CH3Br ... ben curve_x: 1.05 shortname: 27_CH3Br-ben_1.05 geometry: X40x10:27_1.05 reference_value: -1.749 setup: {} group: X-pi tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 27 CH3Br ... ben 1.10 curve: 27 curve_name: CH3Br ... ben curve_x: 1.10 shortname: 27_CH3Br-ben_1.10 geometry: X40x10:27_1.10 reference_value: -1.531 setup: {} group: X-pi tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 27 CH3Br ... ben 1.25 curve: 27 curve_name: CH3Br ... ben curve_x: 1.25 shortname: 27_CH3Br-ben_1.25 geometry: X40x10:27_1.25 reference_value: -0.849 setup: {} group: X-pi tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 27 CH3Br ... ben 1.50 curve: 27 curve_name: CH3Br ... ben curve_x: 1.50 shortname: 27_CH3Br-ben_1.50 geometry: X40x10:27_1.50 reference_value: -0.254 setup: {} group: X-pi tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 27 CH3Br ... ben 2.00 curve: 27 curve_name: CH3Br ... ben curve_x: 2.00 shortname: 27_CH3Br-ben_2.00 geometry: X40x10:27_2.00 reference_value: -0.002 setup: {} group: X-pi tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 28 CH3I ... ben 0.80 curve: 28 curve_name: CH3I ... ben curve_x: 0.80 shortname: 28_CH3I-ben_0.80 geometry: X40x10:28_0.80 reference_value: 6.817 setup: {} group: X-pi tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 28 CH3I ... ben 0.85 curve: 28 curve_name: CH3I ... ben curve_x: 0.85 shortname: 28_CH3I-ben_0.85 geometry: X40x10:28_0.85 reference_value: 1.637 setup: {} group: X-pi tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 28 CH3I ... ben 0.90 curve: 28 curve_name: CH3I ... ben curve_x: 0.90 shortname: 28_CH3I-ben_0.90 geometry: X40x10:28_0.90 reference_value: -0.999 setup: {} group: X-pi tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 28 CH3I ... ben 0.95 curve: 28 curve_name: CH3I ... ben curve_x: 0.95 shortname: 28_CH3I-ben_0.95 geometry: X40x10:28_0.95 reference_value: -2.163 setup: {} group: X-pi tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 28 CH3I ... ben 1.00 curve: 28 curve_name: CH3I ... ben curve_x: 1.00 shortname: 28_CH3I-ben_1.00 geometry: X40x10:28_1.00 reference_value: -2.518 setup: {} group: X-pi tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 28 CH3I ... ben 1.05 curve: 28 curve_name: CH3I ... ben curve_x: 1.05 shortname: 28_CH3I-ben_1.05 geometry: X40x10:28_1.05 reference_value: -2.46 setup: {} group: X-pi tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 28 CH3I ... ben 1.10 curve: 28 curve_name: CH3I ... ben curve_x: 1.10 shortname: 28_CH3I-ben_1.10 geometry: X40x10:28_1.10 reference_value: -2.216 setup: {} group: X-pi tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 28 CH3I ... ben 1.25 curve: 28 curve_name: CH3I ... ben curve_x: 1.25 shortname: 28_CH3I-ben_1.25 geometry: X40x10:28_1.25 reference_value: -1.319 setup: {} group: X-pi tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 28 CH3I ... ben 1.50 curve: 28 curve_name: CH3I ... ben curve_x: 1.50 shortname: 28_CH3I-ben_1.50 geometry: X40x10:28_1.50 reference_value: -0.463 setup: {} group: X-pi tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 28 CH3I ... ben 2.00 curve: 28 curve_name: CH3I ... ben curve_x: 2.00 shortname: 28_CH3I-ben_2.00 geometry: X40x10:28_2.00 reference_value: -0.056 setup: {} group: X-pi tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 29 CF3Br ... ben 0.80 curve: 29 curve_name: CF3Br ... ben curve_x: 0.80 shortname: 29_CF3Br-ben_0.80 geometry: X40x10:29_0.80 reference_value: 3.942 setup: {} group: X-pi tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 29 CF3Br ... ben 0.85 curve: 29 curve_name: CF3Br ... ben curve_x: 0.85 shortname: 29_CF3Br-ben_0.85 geometry: X40x10:29_0.85 reference_value: -0.206 setup: {} group: X-pi tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 29 CF3Br ... ben 0.90 curve: 29 curve_name: CF3Br ... ben curve_x: 0.90 shortname: 29_CF3Br-ben_0.90 geometry: X40x10:29_0.90 reference_value: -2.22 setup: {} group: X-pi tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 29 CF3Br ... ben 0.95 curve: 29 curve_name: CF3Br ... ben curve_x: 0.95 shortname: 29_CF3Br-ben_0.95 geometry: X40x10:29_0.95 reference_value: -3.018 setup: {} group: X-pi tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 29 CF3Br ... ben 1.00 curve: 29 curve_name: CF3Br ... ben curve_x: 1.00 shortname: 29_CF3Br-ben_1.00 geometry: X40x10:29_1.00 reference_value: -3.163 setup: {} group: X-pi tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 29 CF3Br ... ben 1.05 curve: 29 curve_name: CF3Br ... ben curve_x: 1.05 shortname: 29_CF3Br-ben_1.05 geometry: X40x10:29_1.05 reference_value: -2.984 setup: {} group: X-pi tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 29 CF3Br ... ben 1.10 curve: 29 curve_name: CF3Br ... ben curve_x: 1.10 shortname: 29_CF3Br-ben_1.10 geometry: X40x10:29_1.10 reference_value: -2.669 setup: {} group: X-pi tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 29 CF3Br ... ben 1.25 curve: 29 curve_name: CF3Br ... ben curve_x: 1.25 shortname: 29_CF3Br-ben_1.25 geometry: X40x10:29_1.25 reference_value: -1.677 setup: {} group: X-pi tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 29 CF3Br ... ben 1.50 curve: 29 curve_name: CF3Br ... ben curve_x: 1.50 shortname: 29_CF3Br-ben_1.50 geometry: X40x10:29_1.50 reference_value: -0.73 setup: {} group: X-pi tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 29 CF3Br ... ben 2.00 curve: 29 curve_name: CF3Br ... ben curve_x: 2.00 shortname: 29_CF3Br-ben_2.00 geometry: X40x10:29_2.00 reference_value: -0.188 setup: {} group: X-pi tags: "x40x8,bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 30 CF3I ... ben 0.80 curve: 30 curve_name: CF3I ... ben curve_x: 0.80 shortname: 30_CF3I-ben_0.80 geometry: X40x10:30_0.80 reference_value: 6.544 setup: {} group: X-pi tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 30 CF3I ... ben 0.85 curve: 30 curve_name: CF3I ... ben curve_x: 0.85 shortname: 30_CF3I-ben_0.85 geometry: X40x10:30_0.85 reference_value: 0.683 setup: {} group: X-pi tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 30 CF3I ... ben 0.90 curve: 30 curve_name: CF3I ... ben curve_x: 0.90 shortname: 30_CF3I-ben_0.90 geometry: X40x10:30_0.90 reference_value: -2.305 setup: {} group: X-pi tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 30 CF3I ... ben 0.95 curve: 30 curve_name: CF3I ... ben curve_x: 0.95 shortname: 30_CF3I-ben_0.95 geometry: X40x10:30_0.95 reference_value: -3.607 setup: {} group: X-pi tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 30 CF3I ... ben 1.00 curve: 30 curve_name: CF3I ... ben curve_x: 1.00 shortname: 30_CF3I-ben_1.00 geometry: X40x10:30_1.00 reference_value: -3.97 setup: {} group: X-pi tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 30 CF3I ... ben 1.05 curve: 30 curve_name: CF3I ... ben curve_x: 1.05 shortname: 30_CF3I-ben_1.05 geometry: X40x10:30_1.05 reference_value: -3.844 setup: {} group: X-pi tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 30 CF3I ... ben 1.10 curve: 30 curve_name: CF3I ... ben curve_x: 1.10 shortname: 30_CF3I-ben_1.10 geometry: X40x10:30_1.10 reference_value: -3.494 setup: {} group: X-pi tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 30 CF3I ... ben 1.25 curve: 30 curve_name: CF3I ... ben curve_x: 1.25 shortname: 30_CF3I-ben_1.25 geometry: X40x10:30_1.25 reference_value: -2.246 setup: {} group: X-pi tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 30 CF3I ... ben 1.50 curve: 30 curve_name: CF3I ... ben curve_x: 1.50 shortname: 30_CF3I-ben_1.50 geometry: X40x10:30_1.50 reference_value: -0.984 setup: {} group: X-pi tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 30 CF3I ... ben 2.00 curve: 30 curve_name: CF3I ... ben curve_x: 2.00 shortname: 30_CF3I-ben_2.00 geometry: X40x10:30_2.00 reference_value: -0.254 setup: {} group: X-pi tags: "x40x8,iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 31 trifluorometOH ... wat 0.80 curve: 31 curve_name: trifluorometOH ... wat curve_x: 0.80 shortname: 31_trifluorometOH-wat_0.80 geometry: X40x10:31_0.80 reference_value: -4.935 setup: {} group: H-bond tags: "(O-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 31 trifluorometOH ... wat 0.85 curve: 31 curve_name: trifluorometOH ... wat curve_x: 0.85 shortname: 31_trifluorometOH-wat_0.85 geometry: X40x10:31_0.85 reference_value: -7.456 setup: {} group: H-bond tags: "(O-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 31 trifluorometOH ... wat 0.90 curve: 31 curve_name: trifluorometOH ... wat curve_x: 0.90 shortname: 31_trifluorometOH-wat_0.90 geometry: X40x10:31_0.90 reference_value: -8.849 setup: {} group: H-bond tags: "x40x8,(O-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 31 trifluorometOH ... wat 0.95 curve: 31 curve_name: trifluorometOH ... wat curve_x: 0.95 shortname: 31_trifluorometOH-wat_0.95 geometry: X40x10:31_0.95 reference_value: -9.477 setup: {} group: H-bond tags: "x40x8,(O-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 31 trifluorometOH ... wat 1.00 curve: 31 curve_name: trifluorometOH ... wat curve_x: 1.00 shortname: 31_trifluorometOH-wat_1.00 geometry: X40x10:31_1.00 reference_value: -9.598 setup: {} group: H-bond tags: "x40x8,(O-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 31 trifluorometOH ... wat 1.05 curve: 31 curve_name: trifluorometOH ... wat curve_x: 1.05 shortname: 31_trifluorometOH-wat_1.05 geometry: X40x10:31_1.05 reference_value: -9.392 setup: {} group: H-bond tags: "x40x8,(O-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 31 trifluorometOH ... wat 1.10 curve: 31 curve_name: trifluorometOH ... wat curve_x: 1.10 shortname: 31_trifluorometOH-wat_1.10 geometry: X40x10:31_1.10 reference_value: -8.986 setup: {} group: H-bond tags: "x40x8,(O-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 31 trifluorometOH ... wat 1.25 curve: 31 curve_name: trifluorometOH ... wat curve_x: 1.25 shortname: 31_trifluorometOH-wat_1.25 geometry: X40x10:31_1.25 reference_value: -7.3 setup: {} group: H-bond tags: "x40x8,(O-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 31 trifluorometOH ... wat 1.50 curve: 31 curve_name: trifluorometOH ... wat curve_x: 1.50 shortname: 31_trifluorometOH-wat_1.50 geometry: X40x10:31_1.50 reference_value: -4.708 setup: {} group: H-bond tags: "x40x8,(O-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 31 trifluorometOH ... wat 2.00 curve: 31 curve_name: trifluorometOH ... wat curve_x: 2.00 shortname: 31_trifluorometOH-wat_2.00 geometry: X40x10:31_2.00 reference_value: -2.031 setup: {} group: H-bond tags: "x40x8,(O-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 32 trichlorometOH ... wat 0.80 curve: 32 curve_name: trichlorometOH ... wat curve_x: 0.80 shortname: 32_trichlorometOH-wat_0.80 geometry: X40x10:32_0.80 reference_value: -5.404 setup: {} group: H-bond tags: "(O-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 32 trichlorometOH ... wat 0.85 curve: 32 curve_name: trichlorometOH ... wat curve_x: 0.85 shortname: 32_trichlorometOH-wat_0.85 geometry: X40x10:32_0.85 reference_value: -8.056 setup: {} group: H-bond tags: "(O-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 32 trichlorometOH ... wat 0.90 curve: 32 curve_name: trichlorometOH ... wat curve_x: 0.90 shortname: 32_trichlorometOH-wat_0.90 geometry: X40x10:32_0.90 reference_value: -9.531 setup: {} group: H-bond tags: "x40x8,(O-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 32 trichlorometOH ... wat 0.95 curve: 32 curve_name: trichlorometOH ... wat curve_x: 0.95 shortname: 32_trichlorometOH-wat_0.95 geometry: X40x10:32_0.95 reference_value: -10.207 setup: {} group: H-bond tags: "x40x8,(O-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 32 trichlorometOH ... wat 1.00 curve: 32 curve_name: trichlorometOH ... wat curve_x: 1.00 shortname: 32_trichlorometOH-wat_1.00 geometry: X40x10:32_1.00 reference_value: -10.346 setup: {} group: H-bond tags: "x40x8,(O-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 32 trichlorometOH ... wat 1.05 curve: 32 curve_name: trichlorometOH ... wat curve_x: 1.05 shortname: 32_trichlorometOH-wat_1.05 geometry: X40x10:32_1.05 reference_value: -10.137 setup: {} group: H-bond tags: "x40x8,(O-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 32 trichlorometOH ... wat 1.10 curve: 32 curve_name: trichlorometOH ... wat curve_x: 1.10 shortname: 32_trichlorometOH-wat_1.10 geometry: X40x10:32_1.10 reference_value: -8.429 setup: {} group: H-bond tags: "x40x8,(O-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 32 trichlorometOH ... wat 1.25 curve: 32 curve_name: trichlorometOH ... wat curve_x: 1.25 shortname: 32_trichlorometOH-wat_1.25 geometry: X40x10:32_1.25 reference_value: -7.896 setup: {} group: H-bond tags: "x40x8,(O-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 32 trichlorometOH ... wat 1.50 curve: 32 curve_name: trichlorometOH ... wat curve_x: 1.50 shortname: 32_trichlorometOH-wat_1.50 geometry: X40x10:32_1.50 reference_value: -5.047 setup: {} group: H-bond tags: "x40x8,(O-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 32 trichlorometOH ... wat 2.00 curve: 32 curve_name: trichlorometOH ... wat curve_x: 2.00 shortname: 32_trichlorometOH-wat_2.00 geometry: X40x10:32_2.00 reference_value: -2.062 setup: {} group: H-bond tags: "x40x8,(O-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 33 HF ... methanol 0.80 curve: 33 curve_name: HF ... methanol curve_x: 0.80 shortname: 33_HF-mOH_0.80 geometry: X40x10:33_0.80 reference_value: -5.241 setup: {} group: H-bond tags: "(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 33 HF ... methanol 0.85 curve: 33 curve_name: HF ... methanol curve_x: 0.85 shortname: 33_HF-mOH_0.85 geometry: X40x10:33_0.85 reference_value: -7.644 setup: {} group: H-bond tags: "(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 33 HF ... methanol 0.90 curve: 33 curve_name: HF ... methanol curve_x: 0.90 shortname: 33_HF-mOH_0.90 geometry: X40x10:33_0.90 reference_value: -8.922 setup: {} group: H-bond tags: "x40x8,(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 33 HF ... methanol 0.95 curve: 33 curve_name: HF ... methanol curve_x: 0.95 shortname: 33_HF-mOH_0.95 geometry: X40x10:33_0.95 reference_value: -9.453 setup: {} group: H-bond tags: "x40x8,(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 33 HF ... methanol 1.00 curve: 33 curve_name: HF ... methanol curve_x: 1.00 shortname: 33_HF-mOH_1.00 geometry: X40x10:33_1.00 reference_value: -9.498 setup: {} group: H-bond tags: "x40x8,(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 33 HF ... methanol 1.05 curve: 33 curve_name: HF ... methanol curve_x: 1.05 shortname: 33_HF-mOH_1.05 geometry: X40x10:33_1.05 reference_value: -9.237 setup: {} group: H-bond tags: "x40x8,(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 33 HF ... methanol 1.10 curve: 33 curve_name: HF ... methanol curve_x: 1.10 shortname: 33_HF-mOH_1.10 geometry: X40x10:33_1.10 reference_value: -8.794 setup: {} group: H-bond tags: "x40x8,(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 33 HF ... methanol 1.25 curve: 33 curve_name: HF ... methanol curve_x: 1.25 shortname: 33_HF-mOH_1.25 geometry: X40x10:33_1.25 reference_value: -7.072 setup: {} group: H-bond tags: "x40x8,(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 33 HF ... methanol 1.50 curve: 33 curve_name: HF ... methanol curve_x: 1.50 shortname: 33_HF-mOH_1.50 geometry: X40x10:33_1.50 reference_value: -4.535 setup: {} group: H-bond tags: "x40x8,(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 33 HF ... methanol 2.00 curve: 33 curve_name: HF ... methanol curve_x: 2.00 shortname: 33_HF-mOH_2.00 geometry: X40x10:33_2.00 reference_value: -1.971 setup: {} group: H-bond tags: "x40x8,(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 37 HF ... methylamine 0.80 curve: 37 curve_name: HF ... methylamine curve_x: 0.80 shortname: 37_HF-mNH2_0.80 geometry: X40x10:34_0.80 reference_value: -9.096 setup: {} group: H-bond tags: "(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 37 HF ... methylamine 0.85 curve: 37 curve_name: HF ... methylamine curve_x: 0.85 shortname: 37_HF-mNH2_0.85 geometry: X40x10:34_0.85 reference_value: -11.969 setup: {} group: H-bond tags: "(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 37 HF ... methylamine 0.90 curve: 37 curve_name: HF ... methylamine curve_x: 0.90 shortname: 37_HF-mNH2_0.90 geometry: X40x10:34_0.90 reference_value: -13.501 setup: {} group: H-bond tags: "x40x8,(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 37 HF ... methylamine 0.95 curve: 37 curve_name: HF ... methylamine curve_x: 0.95 shortname: 37_HF-mNH2_0.95 geometry: X40x10:34_0.95 reference_value: -14.123 setup: {} group: H-bond tags: "x40x8,(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 37 HF ... methylamine 1.00 curve: 37 curve_name: HF ... methylamine curve_x: 1.00 shortname: 37_HF-mNH2_1.00 geometry: X40x10:34_1.00 reference_value: -14.138 setup: {} group: H-bond tags: "x40x8,(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 37 HF ... methylamine 1.05 curve: 37 curve_name: HF ... methylamine curve_x: 1.05 shortname: 37_HF-mNH2_1.05 geometry: X40x10:34_1.05 reference_value: -13.756 setup: {} group: H-bond tags: "x40x8,(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 37 HF ... methylamine 1.10 curve: 37 curve_name: HF ... methylamine curve_x: 1.10 shortname: 37_HF-mNH2_1.10 geometry: X40x10:34_1.10 reference_value: -13.128 setup: {} group: H-bond tags: "x40x8,(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 37 HF ... methylamine 1.25 curve: 37 curve_name: HF ... methylamine curve_x: 1.25 shortname: 37_HF-mNH2_1.25 geometry: X40x10:34_1.25 reference_value: -10.657 setup: {} group: H-bond tags: "x40x8,(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 37 HF ... methylamine 1.50 curve: 37 curve_name: HF ... methylamine curve_x: 1.50 shortname: 37_HF-mNH2_1.50 geometry: X40x10:34_1.50 reference_value: -6.843 setup: {} group: H-bond tags: "x40x8,(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 37 HF ... methylamine 2.00 curve: 37 curve_name: HF ... methylamine curve_x: 2.00 shortname: 37_HF-mNH2_2.00 geometry: X40x10:34_2.00 reference_value: -2.805 setup: {} group: H-bond tags: "x40x8,(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 38 HCl ... methylamine 0.80 curve: 38 curve_name: HCl ... methylamine curve_x: 0.80 shortname: 38_HCl-mNH2_0.80 geometry: X40x10:35_0.80 reference_value: -6.674 setup: {} group: H-bond tags: "(X-O),bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 38 HCl ... methylamine 0.85 curve: 38 curve_name: HCl ... methylamine curve_x: 0.85 shortname: 38_HCl-mNH2_0.85 geometry: X40x10:35_0.85 reference_value: -9.078 setup: {} group: H-bond tags: "(X-O),bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 38 HCl ... methylamine 0.90 curve: 38 curve_name: HCl ... methylamine curve_x: 0.90 shortname: 38_HCl-mNH2_0.90 geometry: X40x10:35_0.90 reference_value: -10.458 setup: {} group: H-bond tags: "x40x8,(X-O),bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 38 HCl ... methylamine 0.95 curve: 38 curve_name: HCl ... methylamine curve_x: 0.95 shortname: 38_HCl-mNH2_0.95 geometry: X40x10:35_0.95 reference_value: -11.13 setup: {} group: H-bond tags: "x40x8,(X-O),bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 38 HCl ... methylamine 1.00 curve: 38 curve_name: HCl ... methylamine curve_x: 1.00 shortname: 38_HCl-mNH2_1.00 geometry: X40x10:35_1.00 reference_value: -11.313 setup: {} group: H-bond tags: "x40x8,(X-O),bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 38 HCl ... methylamine 1.05 curve: 38 curve_name: HCl ... methylamine curve_x: 1.05 shortname: 38_HCl-mNH2_1.05 geometry: X40x10:35_1.05 reference_value: -11.162 setup: {} group: H-bond tags: "x40x8,(X-O),bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 38 HCl ... methylamine 1.10 curve: 38 curve_name: HCl ... methylamine curve_x: 1.10 shortname: 38_HCl-mNH2_1.10 geometry: X40x10:35_1.10 reference_value: -10.789 setup: {} group: H-bond tags: "x40x8,(X-O),bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 38 HCl ... methylamine 1.25 curve: 38 curve_name: HCl ... methylamine curve_x: 1.25 shortname: 38_HCl-mNH2_1.25 geometry: X40x10:35_1.25 reference_value: -9.043 setup: {} group: H-bond tags: "x40x8,(X-O),bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 38 HCl ... methylamine 1.50 curve: 38 curve_name: HCl ... methylamine curve_x: 1.50 shortname: 38_HCl-mNH2_1.50 geometry: X40x10:35_1.50 reference_value: -6.001 setup: {} group: H-bond tags: "x40x8,(X-O),bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 38 HCl ... methylamine 2.00 curve: 38 curve_name: HCl ... methylamine curve_x: 2.00 shortname: 38_HCl-mNH2_2.00 geometry: X40x10:35_2.00 reference_value: -2.47 setup: {} group: H-bond tags: "x40x8,(X-O),bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 34 HCl ... methanol 0.80 curve: 34 curve_name: HCl ... methanol curve_x: 0.80 shortname: 34_HCl-mOH_0.80 geometry: X40x10:36_0.80 reference_value: -2.784 setup: {} group: H-bond tags: "(X-O),iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 34 HCl ... methanol 0.85 curve: 34 curve_name: HCl ... methanol curve_x: 0.85 shortname: 34_HCl-mOH_0.85 geometry: X40x10:36_0.85 reference_value: -4.598 setup: {} group: H-bond tags: "(X-O),iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 34 HCl ... methanol 0.90 curve: 34 curve_name: HCl ... methanol curve_x: 0.90 shortname: 34_HCl-mOH_0.90 geometry: X40x10:36_0.90 reference_value: -5.63 setup: {} group: H-bond tags: "x40x8,(X-O),iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 34 HCl ... methanol 0.95 curve: 34 curve_name: HCl ... methanol curve_x: 0.95 shortname: 34_HCl-mOH_0.95 geometry: X40x10:36_0.95 reference_value: -6.125 setup: {} group: H-bond tags: "x40x8,(X-O),iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 34 HCl ... methanol 1.00 curve: 34 curve_name: HCl ... methanol curve_x: 1.00 shortname: 34_HCl-mOH_1.00 geometry: X40x10:36_1.00 reference_value: -6.259 setup: {} group: H-bond tags: "x40x8,(X-O),iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 34 HCl ... methanol 1.05 curve: 34 curve_name: HCl ... methanol curve_x: 1.05 shortname: 34_HCl-mOH_1.05 geometry: X40x10:36_1.05 reference_value: -6.157 setup: {} group: H-bond tags: "x40x8,(X-O),iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 34 HCl ... methanol 1.10 curve: 34 curve_name: HCl ... methanol curve_x: 1.10 shortname: 34_HCl-mOH_1.10 geometry: X40x10:36_1.10 reference_value: -5.906 setup: {} group: H-bond tags: "x40x8,(X-O),iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 34 HCl ... methanol 1.25 curve: 34 curve_name: HCl ... methanol curve_x: 1.25 shortname: 34_HCl-mOH_1.25 geometry: X40x10:36_1.25 reference_value: -4.793 setup: {} group: H-bond tags: "x40x8,(X-O),iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 34 HCl ... methanol 1.50 curve: 34 curve_name: HCl ... methanol curve_x: 1.50 shortname: 34_HCl-mOH_1.50 geometry: X40x10:36_1.50 reference_value: -3.048 setup: {} group: H-bond tags: "x40x8,(X-O),iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 34 HCl ... methanol 2.00 curve: 34 curve_name: HCl ... methanol curve_x: 2.00 shortname: 34_HCl-mOH_2.00 geometry: X40x10:36_2.00 reference_value: -1.271 setup: {} group: H-bond tags: "x40x8,(X-O),iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 35 HBr ... methanol 0.80 curve: 35 curve_name: HBr ... methanol curve_x: 0.80 shortname: 35_HBr-mOH_0.80 geometry: X40x10:37_0.80 reference_value: -2.213 setup: {} group: H-bond tags: "(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 35 HBr ... methanol 0.85 curve: 35 curve_name: HBr ... methanol curve_x: 0.85 shortname: 35_HBr-mOH_0.85 geometry: X40x10:37_0.85 reference_value: -3.782 setup: {} group: H-bond tags: "(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 35 HBr ... methanol 0.90 curve: 35 curve_name: HBr ... methanol curve_x: 0.90 shortname: 35_HBr-mOH_0.90 geometry: X40x10:37_0.90 reference_value: -4.695 setup: {} group: H-bond tags: "x40x8,(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 35 HBr ... methanol 0.95 curve: 35 curve_name: HBr ... methanol curve_x: 0.95 shortname: 35_HBr-mOH_0.95 geometry: X40x10:37_0.95 reference_value: -5.151 setup: {} group: H-bond tags: "x40x8,(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 35 HBr ... methanol 1.00 curve: 35 curve_name: HBr ... methanol curve_x: 1.00 shortname: 35_HBr-mOH_1.00 geometry: X40x10:37_1.00 reference_value: -5.294 setup: {} group: H-bond tags: "x40x8,(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 35 HBr ... methanol 1.05 curve: 35 curve_name: HBr ... methanol curve_x: 1.05 shortname: 35_HBr-mOH_1.05 geometry: X40x10:37_1.05 reference_value: -5.228 setup: {} group: H-bond tags: "x40x8,(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 35 HBr ... methanol 1.10 curve: 35 curve_name: HBr ... methanol curve_x: 1.10 shortname: 35_HBr-mOH_1.10 geometry: X40x10:37_1.10 reference_value: -5.029 setup: {} group: H-bond tags: "x40x8,(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 35 HBr ... methanol 1.25 curve: 35 curve_name: HBr ... methanol curve_x: 1.25 shortname: 35_HBr-mOH_1.25 geometry: X40x10:37_1.25 reference_value: -4.095 setup: {} group: H-bond tags: "x40x8,(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 35 HBr ... methanol 1.50 curve: 35 curve_name: HBr ... methanol curve_x: 1.50 shortname: 35_HBr-mOH_1.50 geometry: X40x10:37_1.50 reference_value: -2.59 setup: {} group: H-bond tags: "x40x8,(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 35 HBr ... methanol 2.00 curve: 35 curve_name: HBr ... methanol curve_x: 2.00 shortname: 35_HBr-mOH_2.00 geometry: X40x10:37_2.00 reference_value: -1.054 setup: {} group: H-bond tags: "x40x8,(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 36 HI ... methanol 0.80 curve: 36 curve_name: HI ... methanol curve_x: 0.80 shortname: 36_HI-mOH_0.80 geometry: X40x10:38_0.80 reference_value: -1.234 setup: {} group: H-bond tags: "(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 36 HI ... methanol 0.85 curve: 36 curve_name: HI ... methanol curve_x: 0.85 shortname: 36_HI-mOH_0.85 geometry: X40x10:38_0.85 reference_value: -2.563 setup: {} group: H-bond tags: "(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 36 HI ... methanol 0.90 curve: 36 curve_name: HI ... methanol curve_x: 0.90 shortname: 36_HI-mOH_0.90 geometry: X40x10:38_0.90 reference_value: -3.356 setup: {} group: H-bond tags: "x40x8,(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 36 HI ... methanol 0.95 curve: 36 curve_name: HI ... methanol curve_x: 0.95 shortname: 36_HI-mOH_0.95 geometry: X40x10:38_0.95 reference_value: -3.77 setup: {} group: H-bond tags: "x40x8,(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 36 HI ... methanol 1.00 curve: 36 curve_name: HI ... methanol curve_x: 1.00 shortname: 36_HI-mOH_1.00 geometry: X40x10:38_1.00 reference_value: -3.921 setup: {} group: H-bond tags: "x40x8,(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 36 HI ... methanol 1.05 curve: 36 curve_name: HI ... methanol curve_x: 1.05 shortname: 36_HI-mOH_1.05 geometry: X40x10:38_1.05 reference_value: -3.895 setup: {} group: H-bond tags: "x40x8,(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 36 HI ... methanol 1.10 curve: 36 curve_name: HI ... methanol curve_x: 1.10 shortname: 36_HI-mOH_1.10 geometry: X40x10:38_1.10 reference_value: -3.755 setup: {} group: H-bond tags: "x40x8,(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 36 HI ... methanol 1.25 curve: 36 curve_name: HI ... methanol curve_x: 1.25 shortname: 36_HI-mOH_1.25 geometry: X40x10:38_1.25 reference_value: -3.043 setup: {} group: H-bond tags: "x40x8,(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 36 HI ... methanol 1.50 curve: 36 curve_name: HI ... methanol curve_x: 1.50 shortname: 36_HI-mOH_1.50 geometry: X40x10:38_1.50 reference_value: -1.884 setup: {} group: H-bond tags: "x40x8,(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 36 HI ... methanol 2.00 curve: 36 curve_name: HI ... methanol curve_x: 2.00 shortname: 36_HI-mOH_2.00 geometry: X40x10:38_2.00 reference_value: -0.734 setup: {} group: H-bond tags: "x40x8,(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 39 methanol ... fluoromethane 0.80 curve: 39 curve_name: methanol ... fluoromethane curve_x: 0.80 shortname: 39_methanol-fluoromethane_0.80 geometry: X40x10:39_0.80 reference_value: -1.617 setup: {} group: H-bond tags: "(O-XC),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 39 methanol ... fluoromethane 0.85 curve: 39 curve_name: methanol ... fluoromethane curve_x: 0.85 shortname: 39_methanol-fluoromethane_0.85 geometry: X40x10:39_0.85 reference_value: -2.95 setup: {} group: H-bond tags: "(O-XC),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 39 methanol ... fluoromethane 0.90 curve: 39 curve_name: methanol ... fluoromethane curve_x: 0.90 shortname: 39_methanol-fluoromethane_0.90 geometry: X40x10:39_0.90 reference_value: -3.608 setup: {} group: H-bond tags: "x40x8,(O-XC),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 39 methanol ... fluoromethane 0.95 curve: 39 curve_name: methanol ... fluoromethane curve_x: 0.95 shortname: 39_methanol-fluoromethane_0.95 geometry: X40x10:39_0.95 reference_value: -3.846 setup: {} group: H-bond tags: "x40x8,(O-XC),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 39 methanol ... fluoromethane 1.00 curve: 39 curve_name: methanol ... fluoromethane curve_x: 1.00 shortname: 39_methanol-fluoromethane_1.00 geometry: X40x10:39_1.00 reference_value: -3.828 setup: {} group: H-bond tags: "x40x8,(O-XC),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 39 methanol ... fluoromethane 1.05 curve: 39 curve_name: methanol ... fluoromethane curve_x: 1.05 shortname: 39_methanol-fluoromethane_1.05 geometry: X40x10:39_1.05 reference_value: -3.663 setup: {} group: H-bond tags: "x40x8,(O-XC),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 39 methanol ... fluoromethane 1.10 curve: 39 curve_name: methanol ... fluoromethane curve_x: 1.10 shortname: 39_methanol-fluoromethane_1.10 geometry: X40x10:39_1.10 reference_value: -3.421 setup: {} group: H-bond tags: "x40x8,(O-XC),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 39 methanol ... fluoromethane 1.25 curve: 39 curve_name: methanol ... fluoromethane curve_x: 1.25 shortname: 39_methanol-fluoromethane_1.25 geometry: X40x10:39_1.25 reference_value: -2.592 setup: {} group: H-bond tags: "x40x8,(O-XC),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 39 methanol ... fluoromethane 1.50 curve: 39 curve_name: methanol ... fluoromethane curve_x: 1.50 shortname: 39_methanol-fluoromethane_1.50 geometry: X40x10:39_1.50 reference_value: -1.54 setup: {} group: H-bond tags: "x40x8,(O-XC),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 39 methanol ... fluoromethane 2.00 curve: 39 curve_name: methanol ... fluoromethane curve_x: 2.00 shortname: 39_methanol-fluoromethane_2.00 geometry: X40x10:39_2.00 reference_value: -0.623 setup: {} group: H-bond tags: "x40x8,(O-XC),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 40 methanol ... chloromethane 0.80 curve: 40 curve_name: methanol ... chloromethane curve_x: 0.80 shortname: 40_methanol-chloromethane_0.80 geometry: X40x10:40_0.80 reference_value: -0.142 setup: {} group: H-bond tags: "(O-XC),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 40 methanol ... chloromethane 0.85 curve: 40 curve_name: methanol ... chloromethane curve_x: 0.85 shortname: 40_methanol-chloromethane_0.85 geometry: X40x10:40_0.85 reference_value: -2.242 setup: {} group: H-bond tags: "(O-XC),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 40 methanol ... chloromethane 0.90 curve: 40 curve_name: methanol ... chloromethane curve_x: 0.90 shortname: 40_methanol-chloromethane_0.90 geometry: X40x10:40_0.90 reference_value: -3.301 setup: {} group: H-bond tags: "x40x8,(O-XC),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 40 methanol ... chloromethane 0.95 curve: 40 curve_name: methanol ... chloromethane curve_x: 0.95 shortname: 40_methanol-chloromethane_0.95 geometry: X40x10:40_0.95 reference_value: -3.72 setup: {} group: H-bond tags: "x40x8,(O-XC),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 40 methanol ... chloromethane 1.00 curve: 40 curve_name: methanol ... chloromethane curve_x: 1.00 shortname: 40_methanol-chloromethane_1.00 geometry: X40x10:40_1.00 reference_value: -3.761 setup: {} group: H-bond tags: "x40x8,(O-XC),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 40 methanol ... chloromethane 1.05 curve: 40 curve_name: methanol ... chloromethane curve_x: 1.05 shortname: 40_methanol-chloromethane_1.05 geometry: X40x10:40_1.05 reference_value: -3.592 setup: {} group: H-bond tags: "x40x8,(O-XC),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 40 methanol ... chloromethane 1.10 curve: 40 curve_name: methanol ... chloromethane curve_x: 1.10 shortname: 40_methanol-chloromethane_1.10 geometry: X40x10:40_1.10 reference_value: -3.319 setup: {} group: H-bond tags: "x40x8,(O-XC),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 40 methanol ... chloromethane 1.25 curve: 40 curve_name: methanol ... chloromethane curve_x: 1.25 shortname: 40_methanol-chloromethane_1.25 geometry: X40x10:40_1.25 reference_value: -2.379 setup: {} group: H-bond tags: "x40x8,(O-XC),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 40 methanol ... chloromethane 1.50 curve: 40 curve_name: methanol ... chloromethane curve_x: 1.50 shortname: 40_methanol-chloromethane_1.50 geometry: X40x10:40_1.50 reference_value: -1.086 setup: {} group: H-bond tags: "x40x8,(O-XC),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 40 methanol ... chloromethane 2.00 curve: 40 curve_name: methanol ... chloromethane curve_x: 2.00 shortname: 40_methanol-chloromethane_2.00 geometry: X40x10:40_2.00 reference_value: -0.349 setup: {} group: H-bond tags: "x40x8,(O-XC),chlorine" #=============================================================================== # Plots #=============================================================================== plots: - !ruby/object:ProtocolDataset::DataSetPlot name: "01 methane ... F2" filename: 01_methane-F2 first: 0 last: 9 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "02 methane ... Cl2" filename: 02_methane-Cl2 first: 10 last: 19 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "03 methane ... Br2" filename: 03_methane-Br2 first: 20 last: 29 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "04 methane ... I2" filename: 04_methane-I2 first: 30 last: 39 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "05 fluoromethane ... methane" filename: 05_fluoromethane-methane first: 40 last: 49 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "06 chloromethane ... methane" filename: 06_chloromethane-methane first: 50 last: 59 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "07 trifluoromethane ... methane" filename: 07_trifluoromethane-methane first: 60 last: 69 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "08 trichloromethane ... methane" filename: 08_trichloromethane-methane first: 70 last: 79 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "09 fluoromethane dimer" filename: 09_fluoromethane dimer first: 80 last: 89 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "10 chloromethane dimer" filename: 10_chloromethane dimer first: 90 last: 99 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "11 F3ben ... ben" filename: 11_F3ben-ben first: 100 last: 109 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "12 F6ben ... ben" filename: 12_F6ben-ben first: 110 last: 119 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "13 chloromethane ... fmdh" filename: 13_chloromethane-fmdh first: 120 last: 129 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "14 bromomethane ... fmdh" filename: 14_bromomethane-fmdh first: 130 last: 139 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "15 iodomethane ... fmdh" filename: 15_iodomethane-fmdh first: 140 last: 149 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "16 F3chloromethane ... fmdh" filename: 16_F3chloromethane-fmdh first: 150 last: 159 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "17 F3bromomethane ... fmdh" filename: 17_F3bromomethane-fmdh first: 160 last: 169 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "18 F3iodomethane ... fmdh" filename: 18_F3iodomethane-fmdh first: 170 last: 179 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "19 benCl ... acetone" filename: 19_benCl-acetone first: 180 last: 189 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "20 benBr ... acetone" filename: 20_benBr-acetone first: 190 last: 199 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "21 benI ... acetone" filename: 21_benI-acetone first: 200 last: 209 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "22 benCl ... Nm3" filename: 22_benCl-Nm3 first: 210 last: 219 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "23 benBr ... Nm3" filename: 23_benBr-Nm3 first: 220 last: 229 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "24 benI ... Nm3" filename: 24_benI-Nm3 first: 230 last: 239 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "25 benBr ... mSH" filename: 25_benBr-mSH first: 240 last: 249 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "26 benI ... mSH" filename: 26_benI-mSH first: 250 last: 259 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "27 CH3Br ... ben" filename: 27_CH3Br-ben first: 260 last: 269 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "28 CH3I ... ben" filename: 28_CH3I-ben first: 270 last: 279 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "29 CF3Br ... ben" filename: 29_CF3Br-ben first: 280 last: 289 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "30 CF3I ... ben" filename: 30_CF3I-ben first: 290 last: 299 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "31 trifluorometOH ... wat" filename: 31_trifluorometOH-wat first: 300 last: 309 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "32 trichlorometOH ... wat" filename: 32_trichlorometOH-wat first: 310 last: 319 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "33 HF ... methanol" filename: 33_HF-methanol first: 320 last: 329 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "37 HF ... methylamine" filename: 37_HF-methylamine first: 330 last: 339 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "38 HCl ... methylamine" filename: 38_HCl-methylamine first: 340 last: 349 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "34 HCl ... methanol" filename: 34_HCl-methanol first: 350 last: 359 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "35 HBr ... methanol" filename: 35_HBr-methanol first: 360 last: 369 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "36 HI ... methanol" filename: 36_HI-methanol first: 370 last: 379 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "39 methanol ... fluoromethane" filename: 39_methanol-fluoromethane first: 380 last: 389 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "40 methanol ... chloromethane" filename: 40_methanol-chloromethane first: 390 last: 399 x_values: [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0]