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

preprint
submitted on 30.06.2020 and posted on 06.07.2020 by Jan Řezáč
The Non-Covalent Interactions Atlas (www.nciatlas.org) 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.

Funding

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

History

Email Address of Submitting Author

rezac@uochb.cas.cz

Institution

Institute of Organic Chemistry and Biochemistry AS CR

Country

Czech Republic

ORCID For Submitting Author

0000-0001-6849-7314

Declaration of Conflict of Interest

No Conflict of Interest to declare

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