. 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 6:

Experimental and AMOEBA+ ion hydration free energies (kcal/mol). “dev.” means deviation of AMOEBA+ from Schmid value. The AMOEBA+ uncertainties are 0.2~0.3 kcal/mol.

	Schmid⁴⁴	Marcus⁴⁵	Tissandier⁴⁶	AMOEBA+	dev.
F	−119.74	−114.96	−104.39	−120.19	−0.45
Cl	−89.15	−85.09	−74.61	−89.35	−0.20
Br	−82.70	−79.11	−68.20	−82.95	−0.25
I	−74.33	−69.55	−59.26	−74.48	−0.15
Li	−113.77	−117.35	−128.43	−111.37	2.40
Na	−88.67	−91.06	−103.19	−88.37	0.30
K	−71.22	−74.33	−86.03	−71.15	0.07
Rb	−65.97	−69.55	−80.60	−65.68	0.29
Cs	−60.00	−63.58	N/A	−59.72	0.28