Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space
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https://figshare.com/articles/dataset/Non-Covalent_Interactions_Atlas_Benchmark_Data_Sets_2_Hydrogen_Bonding_in_an_Extended_Chemical_Space/12971019
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资源简介：
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.
创建时间：
2020-09-17
