Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space
Jan Řezáč
Abstract
The Non-Covalent Interactions Atlas (www.nciatlas.org) aims to provide a new generation of benchmark data sets for noncovalent interactions. The HB300SPX data set presented here extends the coverage of hydrogen bonds to phosphorus, sulfur, and halogens up to iodine. It is again complemented by a set of dissociation curves, HB300SPX×10. The new data make it possible to analyze the transferability of the parametrization of, e.g., dispersion corrections for the density functional theory (DFT) from simple organic molecules to a broader chemical space. The HB300SPX×10 has also been used for the extension of the parametrization of hydrogen-bonding corrections in the semiempirical PM6-D3H4X and DFTB3-D3H5 methods to additional elements.
Topics & Concepts
Chemical spaceTransferabilityNon-covalent interactionsDissociation (chemistry)Covalent bondComputational chemistryHydrogen bondAtlas (anatomy)MoleculeHalogenComputer scienceIonic bondingParametrization (atmospheric modeling)Density functional theoryBenchmark (surveying)Chemical physicsStatistical physicsChemistryPhysicsPhysical chemistryQuantum mechanicsOrganic chemistryMachine learningGeodesyPaleontologyGeographyBiochemistryAlkylBiologyDrug discoveryRadiative transferLogitIonCrystallography and molecular interactionsChemical Thermodynamics and Molecular StructureAdvanced Chemical Physics Studies