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. 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 5.

Comparison of results of different scaling methods in the VDW-disappearing and appearing steps of the HFE calculation for the Be²⁺ and Ba²⁺ ions.^a

		VDW-appearing				VDW-disappearing
		L	K4	K6	SC	L	K4	K6	SC
Be²⁺	3 Windows	-----	-----	-----	0.44	-----	-----	-----	−0.45
	5 Windows	0.25	0.19	0.17	-----	−0.26	−0.38	−0.38	-----
	7 Windows	0.28	0.24	0.23	-----	−0.29	−0.38	−0.39	-----
	9 Windows	0.30	0.27	0.25	-----	−0.29	−0.39	−0.37	-----
Ba²⁺	3 Windows	-----	-----	-----	1.56	-----	-----	-----	−1.41
	5 Windows	−0.40	−1.34	−1.74	-----	0.54	−2.08	−1.76	-----
	7 Windows	0.12	−0.74	−1.10	-----	0.05	−1.83	−1.90	-----
	9 Windows	0.31	−0.45	−0.59	-----	−0.18	−1.74	−1.95	-----

^a

in kcal/mol.