Recently, it has been discovered that the widely used D3 dispersion correction can introduce unphysical minima and artifacts on the potential energy surface (PES) when the coordination number of atoms changes. These artifacts can lead to incorrect estimations of binding energies and thermodynamic properties even for practically relevant cases. These issues stem from the method used to compute the C AB 6 coefficients within the D3 scheme, which can result in bumps, particularly when there are changes in the coordination number of atoms. In response to these challenges, the D3S scheme was developed by redefining the Gaussian weighting k 3 parameter and introducing k AB 3 coefficients specific to each atomic pair. This refinement successfully smoothed the dispersion energy PES and mitigated the occurrence of unphysical local minima, while maintaining the accuracy of the D3 model.