Table 4.

Computed E – Z Free Energy Differences (kcal/mol) in the Gas Phase and in Aqueous Solution at 298 K^a

Pair	Δ Ggas	Δ μ	Δ Δ Ghyd	Δ Gaq
7	8.18	3.05	−0.52	7.66
3	7.42	3.10	−0.60	6.82
1	5.27	2.92	−2.39	2.88
4	4.38	3.19	−0.12	4.26
11	4.01	1.27	−1.82	2.18
13	3.44	−0.04	1.75	5.19
9	3.09	3.60	0.26	3.35
2	2.67	0.32	1.43	4.10
10	2.60	−0.13	0.29	2.89
8	1.75	0.34	0.37	2.12
5	1.09	0.50	0.00	1.09
14	−0.35	−0.01	−1.02	−1.37
6	−0.55	0.80	1.28	0.73
16	−2.69	0.54	−1.06	−3.75
15	−3.28	0.37	−0.36	−3.64
12	−3.95	0.31	1.79	−2.16
(17)	−6.35	−2.94	−0.11	−6.46
(18)	−20.40	−2.66	−1.40	−21.80

^aG3B3 results in the gas phase; hydration effect (ΔΔG_hyd) from GB/SA calculations. Ordered by decreasing ΔG_gas.