. 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 9b.

The simulated HFE, IOD and CN values for the parameters given in Table 7 (IOD Set)^a.

	TIP3P				SPC/E				TIP4P				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	HFE (kcal/mol)	Relative HFE (M²⁺-Cd²⁺) (kcal/mol)	IOD (Å)	CN
Be²⁺	−469.8	−103.9	1.66	4.0	−472.0	−108.1	1.66	4.0	−435.0	−91.9	1.68	4.4	−446.8	−97.3	1.68	4.0
Cu²⁺	−395.2	−29.3	2.10	6.0	−395.4	−31.5	2.10	6.0	−368.7	−25.6	2.11	6.0	−378.6	−29.1	2.12	6.0
Ni²⁺	−407.6	−41.7	2.05	6.0	−408.2	−44.3	2.05	6.0	−380.9	−37.8	2.07	6.0	−390.4	−40.9	2.07	6.0
Zn²⁺	−400.0	−34.1	2.08	6.0	−400.0	−36.1	2.08	6.0	−373.5	−30.4	2.10	6.0	−382.0	−32.5	2.10	6.0
Co²⁺	−397.0	−31.1	2.09	6.0	−397.1	−33.2	2.09	6.0	−370.7	−27.6	2.11	6.0	−379.6	−30.1	2.11	6.0
Cr²⁺	−402.8	−36.9	2.07	6.0	−403.2	−39.3	2.07	6.0	−376.0	−32.9	2.09	6.0	−385.0	−35.5	2.09	6.0
Fe²⁺	−394.8	−28.9	2.10	6.0	−395.3	−31.4	2.10	6.0	−369.3	−26.2	2.11	6.0	−378.4	−28.9	2.12	6.0
Mg²⁺	−400.3	−34.4	2.08	6.0	−400.5	−36.6	2.08	6.0	−373.9	−30.8	2.09	6.0	−382.9	−33.4	2.10	6.0
V²⁺	−372.8	−6.9	2.21	6.6	−372.2	−8.3	2.19	6.1	−349.5	−6.4	2.26	7.0	−356.2	−6.7	2.22	6.3
Mn²⁺	−375.6	−9.7	2.18	6.3	−375.4	−11.5	2.18	6.0	−351.6	−8.5	2.22	6.6	−359.9	−10.4	2.20	6.1
Hg²⁺	−350.1	15.8	2.41	7.9	−346.4	17.5	2.40	7.6	−329.4	13.7	2.42	8.0	−335.1	14.4	2.42	7.9
Cd²⁺	−365.9	0.0	2.29	7.1	−363.9	0.0	2.28	6.8	−343.1	0.0	2.31	7.4	−349.5	0.0	2.31	7.1
Ca²⁺	−342.3	23.6	2.45	8.0	−340.6	23.3	2.45	7.9	−323.3	19.8	2.46	8.0	−329.2	20.3	2.47	8.0
Sn²⁺	−317.6	48.3	2.61	8.6	−314.8	49.1	2.61	8.2	−299.8	43.3	2.63	8.8	−305.2	44.3	2.63	8.6
Sr²⁺	−314.2	51.7	2.63	8.6	−311.8	52.1	2.62	8.3	−297.7	45.4	2.65	8.8	−301.7	47.8	2.65	8.7
Ba²⁺	−288.2	77.7	2.82	9.2	−285.1	78.8	2.82	9.0	−273.3	69.8	2.84	9.4	−276.9	72.6	2.84	9.2
Average Error	51.1	−2.5	−0.01	0.4	51.9	−3.7	−0.01	0.3	74.8	−1.6	0.01	0.5	67.2	−2.8	0.01	0.4
Standard Deviation	25.2	25.2	0.00	0.8	24.3	24.3	0.00	0.7	29.3	29.3	0.01	0.9	27.5	27.5	0.00	0.8
Unsigned Average Error	51.1	20.0	0.01	0.4	51.9	19.7	0.01	0.3	74.8	22.3	0.01	0.5	67.2	21.5	0.01	0.4

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 ions were treated as the reference.