. Author manuscript; available in PMC: 2006 Jan 20.

Published in final edited form as: J Phys Chem A. 2000 Nov 2;104(43):9793–9796. doi: 10.1021/jp002970e

TABLE 1.

Effect of Basis Set on the Difference in Energy between the Lowest Energy Charge-solvated (CS1) and Salt-Bridge (SB) Structures of Gly·M²⁺^a

		B3LYP			MP2
M	R (pm)	LACVP+(d,p)	1	2	LACVP+(d,p)	1	2
Be	41	6.5	8.0	7.2	4.8	5.7	5.4
Mg	86	−6.9	−5.3	−6.6	−9.7	−6.2	−8.2
Ca	114	−9.2			−10.6
Sr	132	−9.5			−12.1
Ba	149	−8.4			−12.4

The values are calculated using both the B3LYP and the local MP2 level using the 6-311++G(d,p), abbreviated 1, and the 6-311(2+,2+)G(2df,2pd)//6-311++G(d,p), abbreviated 2, basis sets. These values include zero-point energy corrections.