As we stated, the main problem stems from the definition of the C6 AB coefficients, which necessitates revisiting this definition to address the issue. Since we now know that the C6 AB vs. CN plots have sharp step-like changes, we need to understand what affects the sharpness of the step. From equation 7, we see that the k3 parameter in the expression for Lij is responsible for this sharpness. The most straightforward and obvious solution would be to decrease the value of k3 from 4 to a lower number. However, simply decreasing k3 is not a viable solution, as the absolute value of the C6 AB change for metal atoms can be several times higher than for main-group non-metallic elements like carbon. Hence, to eliminate the presence of the artifact minima for, say, the H2-NiKur complex, we would need to set k3 to a value around 0.9, which would result in a significant loss in accuracy when measured through benchmarks of dissociation energies across large datasets (Table ). Therefore, different atoms require different degrees of smoothness and thus different k3 values. In our D3S scheme, we redefine the C6 AB coefficient definition by setting the k3 parameter to be atomic-pair dependent, allowing us to tailor the degree of smoothness needed for each specific pair.