Skip to main content
. Author manuscript; available in PMC: 2010 Mar 11.
Published in final edited form as: J Am Chem Soc. 2009 Mar 11;131(9):3126–3127. doi: 10.1021/ja809097r

Figure 1.

Figure 1

(a) M05-2X/6-311+G(2df,2p) (gray) and CCSD(T)/AVTZ (red) interaction energies of Na+ with C6H5X versus a simple additive model (kcal mol−1). Least squares fit applied only to the M05-2X data; (b) M05-2X/6-311+G(2df,2p) ESPs evaluated at a single point above the center of the ring of substituted benzenes versus the ESP at that point from a simple additive model (kcal mol−1). All quantities evaluated at the equilibrium C6H5X⋯Na+ geometries.