Since the D3 scheme does not include any information about the electronic structure of the considered molecule, it overestimates the C6 coefficients and dispersion energy contribution from positively charged metals. As a result, if we consider the subset that includes only charged species, the RMSDs (in kJ/mol) for B3LYP are 4.19 for the uncorrected functional, 13.99 for D3S(BJ) corrected, and 13.05 for D3(BJ) corrected. Thus, both the D3 and D3S schemes worsen the accuracy of binding interaction predictions, with the RMSD values increasing by approximately 10 kJ/mol. However, if we consider neutral molecules, the results are significantly different. The RMSDs for pure_B3LYP are 10.95; D3S(BJ) is 10.69; and D3(BJ) is 10.73. In this case, both the D3 corrections marginally improve the RMSDs. These results are consistent with the conclusion of the original assessment , which found that density-dependent dispersion corrections were used in the most accurate functionals. Another good point of comparison for the precision of the model is how well it estimates the molecular pair C6 coefficients for molecular dimers, for which the experimental values are known from dipole oscillator strength distribution. With the D3S scheme, the mean absolute percentage error (MAPE) does not increase significantly compared to the D3 case. The biggest differences between D3 and D3S are observed for dimers where Li atom is present, which is reasonable since the most affected k3 AB coefficients are for metal atoms. As the k3 coefficients for these atoms decrease significantly (e.g., from k3 LiLi =4 to k3 LiLi = 0.65), the contribution from higher CN to a smaller CN C6 AB coefficient becomes more pronounced, resulting in an overall lower C6 coefficient for the free metal atom.