Table 10. Simulated IOD Peak (Å), Free Energy of Hydration (HFE, kJ/mol) and Coordination Number (CN) Values Using the Developed Parameters for the Considered Force Fields^a.

		IOD	MAE(IOD)	HFE	MAE(HFE)	CN
Zn2+	Li et al.	1.93	0.16	–1849.33	105.85	6
	Babu and Lim	1.98	0.11	–1779.53	175.65	6
	12-6-1F	1.97	0.12	–1801.39	153.79	6
	12-6-1	2.04	0.05	–1960.62	5.44	6
	12b-1F-E1Gr	2.07	0.02			6
	Exp.	2.09 ± 0.006		–1955.18		6
Ni2+	Li et al.	1.92	0.14	–1874.01	105.86	6
	Babu and Lim	1.98	0.08	–1800.74	179.13	6
	12-6-1F	1.97	0.09	–2022.78	42.91	6
	12-6-1	2.01	0.05	–2082.59	102.72	6
	12b-1F-E1Gr	2.03	0.03			6
	Exp.	2.06 ± 0.01		–1979.87		6
*Mg2+	Li et al.	2.03	0.06	–1724.23	105.85	6
	Babu and Lim	2.08	0.01	–1651.10	178.98	6
	12-6-1F	2.01	0.08	–1759.79	70.29	6
	12-6-1	2.03	0.06	–1871.92	41.84	6
	12b-1F-E1Gr	2.06	0.03			6
	Exp.	2.09 ± 0.004		–1830.08		6
*Ca2+	Li et al.	2.49	0.03	–1399.97	105.01	8
	Babu and Lim	2.61	0.15	–1328.19	166.79	8.3
	12-6-1F	2.46	0.00	–1431.76	73.22	8
	12-6-1	2.53	0.07	–1551.43	46.45	8
	12b-1F-E1Gr	2.50	0.04			8
	Exp.	2.46		–1504.98		8
Na+	Joung and Cheatham	2.34	0.01	–374.89	10.05	5.87
	12-6-1F	2.34	0.01	–389.53	24.69	5.91
	12-6-1	2.34	0.01	–389.95	25.11	5.95
	12b-1F-E1Gr	2.35	0.00			5.72
	Exp.	2.35 ± 0.06		–364.84		5–6

^aResults are compared with the ones of Li et al., Babu and Lim, Joung and Cheatham, and experimental data. The mean absolute errors are with respect to the experimental references.