--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: S12L references: "10.1002/chem.201200497": "Grimme, S. Chem. Eur. J. 2012, 18, 9955–9964." text: "Interaction energies in large noncovalent complexes derived from experiment" method_energy: "Interaction energies derived from experimental binding free energies in solution" notes: The original reference energies derived from experiment are not very reliable, we advise using some alternative reference data groups_by: by the type of the interaction groups: - dispersion - H-bonds - charged global_setup: job: interaction molecule_a: selection: "%molecule(1)" charge: 0 multiplicity: 1 molecule_b: selection: "%molecule(2)" charge: 0 multiplicity: 1 #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: 2a tetracyanoquinone ... tweezer shortname: 2a_TCNA_tweezer geometry: S12L:2a reference_value: -29.9 group: dispersion tags: "neutral dispersion, cc2022" - !ruby/object:ProtocolDataset::DataSetItem name: 2b dicyanobenzene ... tweezer shortname: 2b_DCB_tweezer geometry: S12L:2b reference_value: -20.5 group: dispersion tags: "neutral dispersion, cc2022" - !ruby/object:ProtocolDataset::DataSetItem name: 3a TNF ... pincer shortname: 3a_TNF_pincer geometry: S12L:3a reference_value: -24.3 group: dispersion tags: "neutral dispersion" - !ruby/object:ProtocolDataset::DataSetItem name: 3b NDB ... pincer shortname: 3b_NDB_pincer geometry: S12L:3b reference_value: -20.4 group: dispersion tags: "neutral dispersion" - !ruby/object:ProtocolDataset::DataSetItem name: 4a fullerene C60 ... catcher shortname: 4a_C60_catcher geometry: S12L:4a reference_value: -27.5 group: dispersion tags: "neutral dispersion, cc2022" - !ruby/object:ProtocolDataset::DataSetItem name: 4b fullerene C70 ... catcher shortname: 4b_C70_catcher geometry: S12L:4b reference_value: -28.7 group: dispersion tags: "neutral dispersion" - !ruby/object:ProtocolDataset::DataSetItem name: 5a glycine anhydride ... macrocyle shortname: 5a_GLH_mcyle geometry: S12L:5a reference_value: -34.8 group: H-bonds tags: "neutral H-bond, cc2022" - !ruby/object:ProtocolDataset::DataSetItem name: 5b benzoquinone ... macrocyle shortname: 5b_BQ_mcyle geometry: S12L:5b reference_value: -21.3 group: H-bonds tags: "neutral H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 6a butylammonium ... cucurbit[6]uril shortname: 6a_BuNH4_CB6 geometry: S12L:6a reference_value: -77.4 setup: charge: 1 molecule_a: charge: 0 molecule_b: charge: 1 group: charged tags: "charged +1 cation, cc2022" - !ruby/object:ProtocolDataset::DataSetItem name: 6b propylammoniaum ... cucurbit[6]uril shortname: 6b_PrNH4_CB6 geometry: S12L:6b reference_value: -77 setup: charge: 1 molecule_a: charge: 0 molecule_b: charge: 1 group: charged tags: "charged +1 cation" - !ruby/object:ProtocolDataset::DataSetItem name: 7a ferrocene ... cucurbit[7]uril shortname: 7a_FECP_CB7 geometry: S12L:7a reference_value: -131.5 setup: charge: 2 molecule_a: charge: 0 molecule_b: charge: 2 group: charged tags: "charged +2 cation iron" - !ruby/object:ProtocolDataset::DataSetItem name: 7b hydroxyadamantane ... cucurbit[7]uril shortname: 7b_ADOH_CB7 geometry: S12L:7b reference_value: -22.6 group: H-bonds tags: "neutral H-bond, cc2022" #=============================================================================== # Alternative data #=============================================================================== alternative_reference: # Data from Hesselman, http://dx.doi.org/10.1063/1.4893990 # DZ->TZ extrapolation "DFT-SAPT/CBS(DZ,TZ)": [-31.33, -20.16, -31.64, -28.12, -31.93, -34.11, -37.77, -25.87, -84.52, -81.98, -132.51, -24.09] "MP2/CBS(DZ,TZ)": [ -49.72, -33.54, -56.72, -44.67, -80.02, -85.64, -47.5, -35.2, -91.22, -87.74, -150.52, -32.7 ] # DZ->TZ extrapolation, correlation contribution multiplied by 1.08 "DFT-SAPT/CBS_1.08": [ -35.09, -22.86, -36.39, -31.50, -37.17, -39.68, -41.03, -28.73, -86.98, -83.99, -137.53, -27.32 ] "MP2C/CBS_1.08": [ -36.6, -24.83, -40.58, -32.76, -42.25, -44.35, -44.46, -30.83, -89.05, -85.89, -141.89, -28.43 ] # Deformation energies, SCS-MP2/(DZ->TZ): "Deformation,MP2": [ 3.25, 2.03, 23.63, 21.34, 1.24, 2.56, 8.05, 6.49, 4.09, 4.53, 0.48, 0.14 ] "Deformation,SCS-MP2": [ 3.12, 1.82, 17.67, 15.60, 1.21, 2.55, 7.21, 5.66, 4.37, 4.86, 2.49, 0.33 ] # Values with deformation energies: "DFT-SAPT/CBS(DZ,TZ)+Edef": [ -28.21, -18.34, -13.97, -12.52, -30.72, -31.56, -30.56, -20.21, -80.15, -77.12, -130.02, -23.76 ] "DFT-SAPT/CBS_1.08+Edef": [ -31.96, -21.05, -18.73, -15.9, -35.96, -37.13, -33.82, -23.07, -82.61, -79.13, -135.04, -26.99 ] "MP2C/CBS_1.08+Edef": [ -33.48, -23.01, -22.91, -17.16, -41.04, -41.8, -37.25, -25.17, -84.68, -81.03, -139.4, -28.1 ] "MP2/CBS(DZ,TZ)+Edef": [ -46.47, -31.51, -33.09, -23.33, -78.78, -83.08, -39.45, -28.71, -87.13, -83.21, -150.04, -32.56 ] # Data from http://pubs.acs.org/doi/suppl/10.1021/acs.jctc.5b00002 # Missing data for systems 4a and 4b replaced with 0s "MP2/CBS_noCP": [ -53.63, -36.97, -47.35, -33.18, 0.0, 0.0, -45.54, -33.83, -91.96, -87.28, -163.12, -39.97 ] "MP2/CBS_CP": [ -48.44, -32.98, -35.29, -24.56, 0.0, 0.0, -41.06, -29.98, -88.45, -84.52, -160.17, -35.28 ] "MP2/CBS_halfCP": [ -51.035, -34.975, -41.32, -28.87, 0.0, 0.0, -43.3, -31.905, -90.205, -85.9, -161.645, -37.625 ] # Ka Un Lao 2022 (https://pubs.acs.org/doi/10.1021/acs.jpca.2c01421) # tag "cc2022" "DLPNO-CCSD(T0)": [ -32.37, -20.6, ~, ~, -41.12, ~, -36.7, ~, -85.08, ~, ~, -28.06 ]