. Author manuscript; available in PMC: 2014 Jun 11.

Published in final edited form as: J Chem Theory Comput. 2013 May 8;9(6):2733–2748. doi: 10.1021/ct400146w

Table 9a.

The simulated HFE, IOD and CN values for the parameters given in Table 6 (HFE Set)^a.

	TIP3P				SPC/E				TIP4P_EW
	HFE (kcal/mol)	Relative HFE (M²⁺-Cd²⁺) (kcal/mol)	IOD (Å)	CN	HFE (kcal/mol)	Relative HFE (M²⁺-Cd²⁺) (kcal/mol)	IOD (Å)	CN	HFE (kcal/mol)	Relative HFE (M²⁺-Cd²⁺) (kcal/mol)	IOD (Å)	CN
Be²⁺	−572.3	−152.5	1.14	2.0	−571.4	−152.4	1.15	2.0	−572.8	−153.2	0.87	1.0
Cu²⁺	−481.2	−61.4	1.63	4.0	−481.2	−62.2	1.64	4.0	−481.1	−61.5	1.57	4.0
Ni²⁺	−473.0	−53.2	1.65	4.0	−473.2	−54.2	1.66	4.0	−472.4	−52.8	1.60	4.0
Pt²⁺	−467.8	−48.0	1.67	4.1	-468.4	−49.4	1.67	4.1	−468.0	−48.4	1.61	4.0
Zn²⁺	−467.4	−47.6	1.67	4.1	−467.3	−48.3	1.68	4.3	−467.4	−47.8	1.61	4.0
Co²⁺	−457.0	−37.2	1.87	6.0	−456.9	−37.9	1.89	6.0	−458.6	−39.0	1.64	4.0
Pd²⁺	−457.0	−37.2	1.88	6.0	−456.8	−37.8	1.89	6.0	−456.1	−36.5	1.65	4.0
Ag²⁺	−445.0	−25.2	1.93	6.0	−446.0	−27.0	1.94	6.0	−445.2	−25.6	1.69	4.1
Cr²⁺	−441.6	−21.8	1.94	6.0	−441.9	−22.9	1.95	6.0	−442.3	−22.7	1.84	5.6
Fe²⁺	−439.5	−19.7	1.94	6.0	−439.4	−20.4	1.96	6.0	−440.4	−20.8	1.88	6.0
Mg²⁺	−437.7	−17.9	1.95	6.0	−437.6	−18.6	1.96	6.0	−436.5	−16.9	1.89	6.0
V²⁺	−435.9	−16.1	1.95	6.0	−435.8	−16.8	1.96	6.0	−435.6	−16.0	1.90	6.0
Mn²⁺	−419.9	−0.1	2.01	6.0	−420.6	−1.6	2.01	6.0	−419.9	−0.3	1.96	6.0
Hg²⁺	−419.9	−0.1	2.01	6.0	−420.6	−1.6	2.01	6.0	−419.9	−0.3	1.96	6.0
Cd²⁺	−419.8	0.0	2.01	6.0	−419.0	0.0	2.02	6.0	−419.6	0.0	1.96	6.0
Yb²⁺	−360.2	59.6	2.33	7.4	−360.2	58.8	2.30	7.0	−361.3	58.3	2.19	6.1
Ca²⁺	−360.2	59.6	2.33	7.4	−360.6	58.4	2.31	7.0	−359.8	59.8	2.20	6.2
Sn²⁺	−356.5	63.3	2.36	7.7	−356.4	62.6	2.33	7.2	−356.2	63.4	2.23	6.5
Pb²⁺	−340.9	78.9	2.46	8.0	−340.4	78.6	2.45	7.9	−339.7	79.9	2.39	7.7
Eu²⁺	−331.2	88.6	2.51	8.0	−330.9	88.1	2.51	8.0	−331.0	88.6	2.45	7.9
Sr²⁺	−329.7	90.1	2.52	8.1	−330.6	88.4	2.51	8.0	−329.5	90.1	2.46	8.0
Sm²⁺	−328.4	91.4	2.53	8.1	−328.6	90.4	2.52	8.0	−328.8	90.8	2.46	8.0
Ba²⁺	−299.4	120.4	2.74	9.0	−299.2	119.8	2.72	8.8	−299.1	120.5	2.67	8.8
Ra²⁺	−299.4	120.4	2.74	9.0	−299.2	119.8	2.72	8.8	−299.1	120.5	2.67	8.8
Average Error	0.1	0.4	−0.27	−0.4	0.0	−0.5	−0.26	−0.5	0.1	0.2	−0.36	−0.8
Standard Deviation		0.5	0.14	1.0	0.5	0.5	0.14	1.0	0.5	0.5	0.17	1.1
Unsigned Average Error	0.4	0.5	0.27	0.6	0.4	0.6	0.26	0.6	0.5	0.4	0.36	0.9

All the average errors and standard deviations were obtained by treating the corresponding experimental values as the standard (See Table 1). For the average error and standard deviation of simulated IOD values the average experimental IOD values of each metal ion were treated as the reference.