Another curious example is the Li atom. From Figure , we can observe a significant drop in the C6 value when transitioning from CN Li = 0 to 1. To test if we could observe the artifact with Li, we chose a [LiBz] + complex. Once again, we found two local minima (Figure ). It is worth noting that in this molecular complex, Li has a positive charge and should, in principle, have very low C6 coefficients. However, the D3 model does not account for the electron density distribution of the system, so the C6 coefficients for Li + and neutral Li will be the same. While the D4 model alleviates this problem to some extent by accounting for the electron density distribution, it does not entirely prevent the issues with ill-behaved dispersion energy as observed in the H2-NiKur case (Figure ).