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Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space

submitted on 30.06.2020 and posted on 06.07.2020 by Jan Řezáč
The Non-Covalent Interactions Atlas ( aims to provide a new generation of benchmark data sets for non-covalent 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 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.


Czech Science Foundation, grant 19-13905S

European Regional Development Fund, project Chem-BioDrug, No. CZ.02.1.01/0.0/0.0/16 019/0000729

Institute of Organic Chemistry and Biochemistry AS CR, Research Project RVO 61388963

IT4Innovations National Supercomputing Center, LM2015070


Email Address of Submitting Author


Institute of Organic Chemistry and Biochemistry AS CR


Czech Republic

ORCID For Submitting Author


Declaration of Conflict of Interest

No Conflict of Interest to declare