The letter reports a comparative assessment of the usefulness of the two different Grimme’s corrections for evaluating dispersion interaction (DFT-D3 and DFT-D3BJ) for the representative molecules of the family of noble-gas hydrides HXeY and their complexes with the HZ molecules, where Y and Z are F/Cl/OH/SH. with special regard to the dispersion term calculated by means of the symmetry-adapted perturbation theory (at the SAPT0 level). The results indicate that despite differences in the total interactions energy (DFT+corrections) versus SAPT0 results, the sequence of contributions of the individual dispersion terms is still maintained. Both dispersion corrections perform similarly and they improve the results suggesting that it is worthwhile to include them in calculations.

这封信报告了对两种不同的Grimme校正对评估稀有气体氢化物HXeY家族及其与HZ分子的络合物的代表性分子（DFT-D3和DFT-D3BJ）的相互作用的有效性的比较评估，其中Y和Z为F / Cl / OH / SH。特别注意借助对称自适应扰动理论（在SAPT0级别）计算的色散项。结果表明，尽管总相互作用能（DFT +校正）相对于SAPT0结果有所不同，但各个色散项的贡献顺序仍保持不变。两种色散校正的性能相似，并且它们改善了结果，表明值得将它们包括在计算中。