Table 1:

Parameters of COSMO-SAC 2002 as implemented by Mullins et al.³⁴ and their SI equivalents. The value for the charge of the electron is e = 1.602176634 × 10⁻¹⁹ C.

Parameter	Value	Value (SI)
q0	79.53 Å2	79.53 × 10−20 m2
r0	66.69 Å3	66.69 × 10−30 m3
z	10	10
rav	0.81764 Å	8.1764 × 10−11 m
aeff	7.5 Å2	7.5 × 10−20 m2
chb	85580 kcal Å4 mol−1 e−2	1.3949003091892562 × 106 J m−4 mol−1 C−2
σhb	0.0084 e Å−2	0.134582837256 C m−2
α′†	16466.72 kcal Å4 mol−1 e−2	2.6839720518033312 × 105 J m−4 mol−1 C−2
R	0.001987 kcal mol−1 K−1	8.313608 J mol−1 K−1

^†: Mullins et al. used an erroneous value in their Table 1. The correct value for the misfit energy parameter¹⁰ is obtained from $\left(0.3f_{\text{pol}}\cdot a_{\text{eff}}^{3/2}\right)/{\epsilon }_0$, with ε₀ = 2.395 × 10⁻⁴ (e² mol)/(kcal Å), ϵ = 3.667, f_pol = (ϵ – 1)/(ϵ + 0.5), and a_eff = 7.5 Ų, according to the FORTRAN code of Mullins et al.