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

06 July 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


non-covalent interactions
benchmark data sets
Hydrogen bonding

Supplementary materials

NCIA H-bonds SPX 2020 preprint SI

Supplementary weblinks


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