--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: X40 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" method_geometry: MP2/cc-pVTZ(-PP), intermolecular distance interpolated from CCSD(T)/CBS dissociation curve 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)/heavy-aug-cc-PVTZ 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 shortname: 01_methane-F2 geometry: X40:01 reference_value: -0.491 setup: {} group: dispersion tags: "fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 02 methane ... Cl2 shortname: 02_methane-Cl2 geometry: X40:02 reference_value: -1.079 setup: {} group: dispersion tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 03 methane ... Br2 shortname: 03_methane-Br2 geometry: X40:03 reference_value: -1.3 setup: {} group: dispersion tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 04 methane ... I2 shortname: 04_methane-I2 geometry: X40:04 reference_value: -1.346 setup: {} group: dispersion tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 05 fluoromethane ... methane shortname: 05_fluoromethane-methane geometry: X40:05 reference_value: -0.751 setup: {} group: induction tags: "fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 06 chloromethane ... methane shortname: 06_chloromethane-methane geometry: X40:06 reference_value: -0.98 setup: {} group: induction tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 07 trifluoromethane ... methane shortname: 07_trifluoromethane-methane geometry: X40:07 reference_value: -0.691 setup: {} group: induction tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 08 trichloromethane ... methane shortname: 08_trichloromethane-methane geometry: X40:08 reference_value: -1.146 setup: {} group: induction tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 09 fluoromethane dimer shortname: 09_fluoromethane-fluoromethane geometry: X40:09 reference_value: -1.648 setup: {} group: dipole_dipole tags: "fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 10 chloromethane dimer shortname: 10_chloromethane-chloromethane geometry: X40:10 reference_value: -1.338 setup: {} group: dipole_dipole tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 11 trifluorobenzene ... benzene shortname: 11_benF3-ben geometry: X40:11 reference_value: -4.405 setup: {} group: stack tags: "fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 12 hexafuorobenzene ... benzene shortname: 12_benF6-ben geometry: X40:12 reference_value: -6.121 setup: {} group: stack tags: "fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 13 chloromethane ... formaldehyde shortname: 13_chloromethane-formaldehyde geometry: X40:13 reference_value: -1.17 setup: {} group: X-bond tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 14 bromomethane ... formaldehyde shortname: 14_bromomethane-formaldehyde geometry: X40:14 reference_value: -1.722 setup: {} group: X-bond tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 15 iodomethane ... formaldehyde shortname: 15_iodomethane-formaldehyde geometry: X40:15 reference_value: -2.382 setup: {} group: X-bond tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 16 trifluorochloromethane ... formaldehyde shortname: 16_F3chloromethane-formaldehyde geometry: X40:16 reference_value: -2.246 setup: {} group: X-bond tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 17 trifluorobromomethane ... formaldehyde shortname: 17_F3bromomethane-formaldehyde geometry: X40:17 reference_value: -3.103 setup: {} group: X-bond tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 18 trifluoroiodomethane ... formaldehyde shortname: 18_F3iodomethane-formaldehyde geometry: X40:18 reference_value: -4.08 setup: {} group: X-bond tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 19 chlorobenzene ... acetone shortname: 19_benCl-acetone geometry: X40:19 reference_value: -1.489 setup: {} group: X-bond tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 20 bromobenzene ... acetone shortname: 20_benBr-acetone geometry: X40:20 reference_value: -2.426 setup: {} group: X-bond tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 21 iodobenzene ... acetone shortname: 21_benI-acetone geometry: X40:21 reference_value: -3.46 setup: {} group: X-bond tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 22 chlorobenzene ... trimethylamine shortname: 22_benCl-Nm3 geometry: X40:22 reference_value: -2.113 setup: {} group: X-bond tags: "chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 23 bromobenzene ... trimethylamine shortname: 23_benBr-Nm3 geometry: X40:23 reference_value: -3.778 setup: {} group: X-bond tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 24 iodobenzene ... trimethylamine shortname: 24_benI-Nm3 geometry: X40:24 reference_value: -5.807 setup: {} group: X-bond tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 25 bromobenzene ... methanethiol shortname: 25_benBr-mSH geometry: X40:25 reference_value: -2.316 setup: {} group: X-bond tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 26 iodobenzene ... methanethiol shortname: 26_benI-mSH geometry: X40:26 reference_value: -3.078 setup: {} group: X-bond tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 27 bromomethane ... benzene shortname: 27_CH3Br-ben geometry: X40:27 reference_value: -1.814 setup: {} group: X-pi tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 28 iodomethane ... benzene shortname: 28_CH3I-ben geometry: X40:28 reference_value: -2.483 setup: {} group: X-pi tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 29 trifluorobromomethane ... benzene shortname: 29_CF3Br-ben geometry: X40:29 reference_value: -3.11 setup: {} group: X-pi tags: "bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 30 trifluoroiodomethane ... benzene shortname: 30_CF3I-ben geometry: X40:30 reference_value: -3.915 setup: {} group: X-pi tags: "iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 31 trifluoromethanol ... water shortname: 31_trifluorometOH-wat geometry: X40:31 reference_value: -9.669 setup: {} group: H-bond tags: "(O-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 32 trichloromethanol ... water shortname: 32_trichlorometOH-wat geometry: X40:32 reference_value: -10.405 setup: {} group: H-bond tags: "(O-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 33 HF ... methanol shortname: 33_HF-mOH geometry: X40:33 reference_value: -9.593 setup: {} group: H-bond tags: "(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 34 HCl ... methanol shortname: 34_HCl-mOH geometry: X40:34 reference_value: -6.3 setup: {} group: H-bond tags: "(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 35 HBr ... methanol shortname: 35_HBr-mOH geometry: X40:35 reference_value: -5.356 setup: {} group: H-bond tags: "(X-O),bromine" - !ruby/object:ProtocolDataset::DataSetItem name: 36 HI ... methanol shortname: 36_HI-mOH geometry: X40:36 reference_value: -3.971 setup: {} group: H-bond tags: "(X-O),iodine" - !ruby/object:ProtocolDataset::DataSetItem name: 37 HF ... methylamine shortname: 37_HF-mNH2 geometry: X40:37 reference_value: -14.318 setup: {} group: H-bond tags: "(X-O),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 38 HCl ... methylamine shortname: 38_HCl-mNH2 geometry: X40:38 reference_value: -11.419 setup: {} group: H-bond tags: "(X-O),chlorine" - !ruby/object:ProtocolDataset::DataSetItem name: 39 methanol ... fluoromethane shortname: 39_methanol-fluoromethane geometry: X40:39 reference_value: -3.893 setup: {} group: H-bond tags: "(O-XC),fluorine" - !ruby/object:ProtocolDataset::DataSetItem name: 40 methanol ... chloromethane shortname: 40_methanol-chloromethane geometry: X40:40 reference_value: -3.778 setup: {} group: H-bond tags: "(O-XC),chlorine" #=============================================================================== # Alternative data #=============================================================================== alternative_reference: # Helgaker extrapolation aTZ, aQZ "MP2/CBS": [ -0.543, -1.252, -1.518, -1.561, -0.697, -1.012, -0.605, -1.284, -1.552, -1.439, -6.624, -8.593, -1.241, -1.871, -2.610, -2.304, -3.203, -4.228, -1.598, -2.594, -3.669, -2.381, -4.268, -6.584, -2.705, -3.596, -2.698, -3.551, -4.056, -5.039, -9.700, -10.608, -9.640, -6.857, -5.961, -4.519, -14.513, -12.803, -3.809, -3.889 ] # The deltaCCSD(T) correction separately "dCCSD(T)/haDZ": [ 0.070, 0.194, 0.249, 0.253, -0.021, 0.061, -0.050, 0.168, -0.058, 0.122, 2.152, 2.385, 0.092, 0.175, 0.272, 0.071, 0.128, 0.204, 0.123, 0.197, 0.271, 0.287, 0.546, 0.893, 0.403, 0.553, 0.850, 1.031, 0.899, 1.079, 0.155, 0.362, 0.178, 0.677, 0.724, 0.642, 0.390, 1.620, 0.006, 0.186 ] "dCCSD(T)/haTZ": [ 0.052, 0.173, 0.218, 0.215, -0.054, 0.032, -0.085, 0.139, -0.096, 0.101, 2.219, 2.471, 0.071, 0.148, 0.228, 0.059, 0.100, 0.148, 0.108, 0.169, 0.209, 0.268, 0.490, 0.777, 0.389, 0.518, 0.884, 1.068, 0.945, 1.124, 0.031, 0.203, 0.048, 0.557, 0.605, 0.548, 0.195, 1.384, -0.084, 0.111 ] # MP2.5, constructed as MP2/CBS + correction in aDZ "MP2.5/CBS(aDZ)": [ -0.485, -1.112, -1.345, -1.391, -0.686, -0.947, -0.587, -1.120, -1.561, -1.337, -4.842, -6.573, -1.124, -1.691, -2.380, -2.181, -3.040, -4.030, -1.405, -2.347, -3.395, -2.002, -3.662, -5.734, -2.351, -3.166, -2.037, -2.771, -3.346, -4.210, -9.632, -10.342, -9.591, -6.525, -5.575, -4.153, -14.294, -12.011, -3.779, -3.729 ]