This comparison reveals a substantial difference of more than 10 kcal/mol energy and a shift of 0.27 Å in the binding distance. Using the optimized OPLS-AA/corr. parameters, as a prediction, we accurately captured the magnitude and location of the binding energy concerning the B3LYP/6-311++G(d,p) level. Furthermore, the long-range behavior of the binding energy profile along the specific path was also well captured, except for deviations of 1-2 kcal/mol. However, for the short-range region, this prediction indicated an overly stiff potential. This deviation is reasonable since the model is parameterized using 2D binding energy landscapes, where each point corresponds to the minimum energy and the minimum distance between the conjugated molecule and the Li + ion, rather than being based on a distance-dependent binding energy profile.