To validate the corrected OPLS/corr. force field, we first investigated the interaction between benzene and Li + using B3LYP/6-311++G(d,p) (dash-dot line in Fig. for ωB97X-D/6-311++G(d,p) at a distance 1.9 Å. An experimental binding energy of -38.30 kcal/mol further supports our finding. In contrast, with the OPLS-AA force field, the binding energy is -27.83 kcal/mol at a distance of 1.57 Å (dashed line in Fig. ).