. Author manuscript; available in PMC: 2022 Jun 28.

Published in final edited form as: J Chem Inf Model. 2021 Jun 7;61(6):2806–2817. doi: 10.1021/acs.jcim.1c00426

Table 4:

Optimized AMOEBA+ ion parameters.

ion	vdw		polarization			CT		CP
	σ (Å)	ε (kcal/mol)	α (Å³)	a (mutual)	a* (direct)	A (10³ kcal/mol)	B (Å⁻¹)	α_CP	Z_eff
Li+	1.91238	0.1214	0.028	0.39	0.25	0.1362	8.0000	97.0415	3.0
Na+	2.29371	1.1707	0.08	0.05	0.25	5.9675	2.8000	7.0067	11.0
K+	3.23764	0.9292	0.78	0.05	0.50	13.0744	3.0000	7.6694	19.0
Rb+	3.64298	0.6906	1.35	0.39	0.70	8.8769	3.0000	7.1575	37.0
Cs+	3.96943	0.7275	2.26	0.39	0.70	16.0675	3.2000	7.3729	55.0
F-	4.45376	0.0116	1.35	0.39	0.70	16.9753	7.2432	8.2761	9.0
Cl-	4.70814	0.1757	4.00	0.39	0.55	1.4695	2.5000	3.0400	17.0
Br-	5.02935	0.2014	5.65	0.39	0.70	10.7969	2.8257	2.3347	9.0
I-	5.27445	0.2777	7.25	0.39	0.70	9.2620	2.5029	2.3392	11.6