Table 2.

Computed Differences in Energies (kcal/mol) and Dipole Moments (D) from G3B3 Calculations for the RXCOYR and C=C&N Sets

RXCOYR
Pair	ΔE (0 K)	ΔH (298 K)	ΔG (298 K)	Δ μ
5	1.06	1.03	1.09	0.50
6	−0.17	−0.09	−0.55	0.80
7	7.47	7.30	8.18	3.05
8	1.24	1.15	1.75	0.34
9	3.03	2.99	3.09	3.60
C=C&N
10	2.67	2.65	2.60	−0.13
11	4.47	4.61	4.01	1.27
12	−4.06	−4.05	−3.95	0.31
13	3.13	3.00	3.44	−0.04
14	−0.16	−0.03	−0.35	−0.01
15	−3.30	−3.21	−3.28	0.37
16	−2.54	−2.43	−2.69	0.54
(17) a	−6.04	−6.00	−6.35	−2.94
(18) a	−19.07	−18.34	−20.40	−2.66

^aThe planar Z form b is a transition state.