Table 1.

Electrostatic (MEP) energy, polarization energy, and total energy (GMIP_p and SCF) for the interaction of Na⁺ with several aromatic systems

Molecule	Eele(MEP)	Epol	GMIPp	E(SCF)
1	15.0	9.9	21.9	27.1
2	14.2	13.7	25.1	28.7
3	18.8	12.4	28.2	32.6
4	17.1	16.2	29.5	34.1
5	9.8	10.0	16.8	22.0
6	14.0	10.3	21.3	26.9
7	19.3	10.7	27.0	31.8
8	11.1	11.1	19.2	24.4
9	9.3	10.9	17.1	21.5
10	3.3	11.4	11.7	15.7
11	4.6	10.1	11.6	16.8
12	−0.3	10.3	6.9	12.4
13	18.1	9.7	24.4	29.6
14	11.2	9.2	16.7	21.0
15	11.2	9.4	17.3	21.0
16	8.4	9.6	15.2	20.0

MEP, E_pol, and GMIP_p were computed by placing the Na⁺ at 2.47 Å above the aromatic ring. The SCF values were computed by optimizing the complex geometry. All the values are in kcal/mol. (See Fig. 3.)