Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, 166 10 Prague, Czech Republic.
J Chem Theory Comput. 2020 Oct 13;16(10):6305-6316. doi: 10.1021/acs.jctc.0c00715. Epub 2020 Sep 17.
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.
非共价相互作用图谱（www.nciatlas.org）旨在提供新一代非共价相互作用的基准数据集。这里呈现的 HB300SPX 数据集将氢键的覆盖范围扩展到磷、硫和卤素，直至碘。它还配有一组解离曲线，HB300SPX×10。新数据使得分析例如从简单有机分子到更广泛的化学空间的密度泛函理论（DFT）的色散校正等参数化的可转移性成为可能。HB300SPX×10 也被用于将氢键校正的参数化扩展到半经验 PM6-D3H4X 和 DFTB3-D3H5 方法的其他元素。
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