The overall force analysis is provided by the plot in Fig. ), which shows that MBD yields the smallest forces on average. The vdW force magnitudes are generally not much higher than 1 kcal/mol/Å; this is expected given that equilibrium geometries are involved. Higher vdW forces would be expected for non-equilibrium geometries. Further, largest discrepancies in force magnitude were found in D4 compared to XDM. This is corroborated by the distribution of the atomic force magnitudes for all atoms. The most significant outliers in force magnitude discrepancies are associated with D4 and Fig. ) demonstrates that those outliers of up to 3-4 times the magnitude of the MBD force are found on C atoms in descending order for L2I3, L2B3, L3I1, and L3I2 (Fig. of the SI). The FFAST software 66 allows for visualization of the discrepancies between the vdW atomic forces to confirm that the C atoms were found at the binding site, an example of such a visualization can be seen in Fig. ) depicting SF2I2. The difference in force magnitudes is visible not only on the atoms of the binding site as expected but also in proximity to it showing the differing impact of the ligand interactions in the different methods. For the SF2I2, there is a notable difference between the comparisons of XDM and D4 w.r.t. MBD (the MBD depiction is available in Fig. of the SI).