The influence of the dispersion corrections on the performance of DFT method in modeling HNgY noble gas molecules and their complexes

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 fam- ily 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 perturba- tion 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 disper- sion terms is still maintained. Both dispersion corrections perform similarly and they improve the results suggesting that it is worthwhile to include them in calculations.