Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space
Keyword(s):
Data Set
◽
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.<br>
2020 ◽
2019 ◽
Keyword(s):
2020 ◽
Vol 16
(10)
◽
pp. 6305-6316
Keyword(s):
2020 ◽
2020 ◽
2020 ◽
Vol 16
(4)
◽
pp. 2355-2368
◽
Keyword(s):
2021 ◽
Vol 17
(3)
◽
pp. 1548-1561
2021 ◽