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. Author manuscript; available in PMC: 2006 Apr 7.
Published in final edited form as: J Phys Chem A. 2000 Jun 29;104(25):6069–6076. doi: 10.1021/jp000038y

TABLE 2.

Difference in Energy between the Most Stable Salt-Bridge Conformer (I1) and the Most Stable Ion–Molecule Form (III1) Calculated Using Density Functional Theorya

functional basis energy diff (kcal/mol)
EDF1 6-31+G*//6-31G* 7.2
EDF1 6-31++G**//6-31++G** 5.7
B3LYP 6-31+G*//6-31+G* 10.0
B3LYP 6-311++G**//6-31+G* 7.7
a

A positive value indicates that the salt bridge is more stable.