Table 3.

Interaction Energies (kcal/mol) for Benzene-K⁺(H₂O)_n and K⁺AcO^{− a}

Complex	DFTb	FFc	0.5*FFd	OPLS-AA
K+	−18.3	−18.5	−13.0	−8.3
K+(H2O)1	−16.0	−18.1	−12.6	−8.0
K+(H2O)2	−13.6	−17.4	−11.9	−7.4
K+(H2O)3	−11.2	−16.7	−11.3	−6.8
K+AcO− linear	−8.4	−15.9	−10.5	−6.0
K+AcO− bent	−9.5	−16.6	−11.3	−7.0

^aΔE for benzene + K⁺(H₂O)_n or AcO⁻ → benzene + K⁺(H₂O)_n or AcO⁻.

^bωB97X-D/6–311++G(d,p) with counterpoise corrections.

^cUnmodified OPLS/2020 (eq 1).

^dOPLS/2020 with the α values in Table 2 scaled by 0.5.