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

0533115 - ÚOCHB 2021 RIV US eng J - Článek v odborném periodiku
Řezáč, Jan
Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space.
Journal of Chemical Theory and Computation. Roč. 16, č. 10 (2020), s. 6305-6316. ISSN 1549-9618. E-ISSN 1549-9626
Grant CEP: GA ČR(CZ) GA19-13905S; GA MŠMT(CZ) EF16_019/0000729
Institucionální podpora: RVO:61388963
Klíčová slova: Plesset perturbation theory * consistent basis sets * interaction energies
Obor OECD: Physical chemistry
Impakt faktor: 6.006, rok: 2020
Způsob publikování: Omezený přístup
https://doi.org/10.1021/acs.jctc.0c00715

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.
Trvalý link: http://hdl.handle.net/11104/0311739