As mentioned above, excluding the D3 correction from calculations eliminates the artifact and corrects the behavior of the H2 vibrational modes. To clearly illustrate the effect of the D3 dispersion energy correction on the PES, we present a 1D PES scan along the H2-Ni distance. The results are shown in Figure . As we can see, the pure DFT energy behaves smoothly in the considered region, while the D3BJ dispersion energy exhibits a sharp, step-like shape. The overall summation of the DFT energy with the dispersion energy leads to the formation of artifactual local minimum corresponding to H2-NiKur- .