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. Author manuscript; available in PMC: 2021 Apr 14.

Published in final edited form as: J Chem Theory Comput. 2020 Mar 6;16(4):2635–2646. doi: 10.1021/acs.jctc.9b01016

Table 2:

Parameters of COSMO-SAC 2010 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
a_eff	7.25 Å²	7.25 × 10⁻²⁰ m²
r_eff	(a_eff/π)^0.5
f_decay	3.57	3.57
c_OH−OH	4013.78 kcal Å⁴ mol⁻¹ e⁻²	6.542209585204081 × 10⁴ J m⁴ mol⁻¹ C⁻²
c_OT-OT	932.31 kcal Å⁴ mol⁻¹ e⁻²	1.5196068091379239 × 10⁴ J m⁴ mol⁻¹ C⁻²
c_OH-OT	3016.43 kcal Å⁴ mol⁻¹ e⁻²	4.916591656517583 × 10⁴ J m⁴ mol⁻¹ C⁻²
σ₀	0.007 e Å⁻²	0.11215236437999998 C m²
A_ES	6525.69 kcal Å⁴ mol⁻¹ e⁻²	1.06364652940795 × 10⁵ J m⁴ mol⁻¹ C⁻²
B_ES	1.4859 10⁸ kcal Å⁴ K² mol⁻¹ e⁻²	2.421923778247623 × 10⁹ J m⁴ K² mol⁻¹ C⁻²
N_A	6.022140758 × 10²³ mol⁻¹	6.022140758 × 10²³ mol⁻¹
k_B	1.38064903 × 10⁻²³ J K⁻¹	1.38064903 × 10⁻²³ J K⁻¹
R	k_BN_A/4184 kcal mol⁻¹ K⁻¹	k_BN_A J mol⁻¹ K⁻¹