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.

Institute of Organic Chemistry and Biochemistry Czech Academy of Sciences 166 10 Prague Czech Republic

Citace poskytuje Crossref.org

PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method

On the similar spectral manifestations of protonic and hydridic hydrogen bonds despite their different origin

Reliable Dimerization Energies for Modeling of Supramolecular Junctions