Table 3.

Energies and relative energies (∆E) of the reactants, transition states, and products.

System	E (a.u.)	∆E (Kcal/mol) a	∆G (Kcal/mol) a
1	−438.804
2	−344.429
TS4	−783.212	13.213	26.498
TS5	−783.210	14.197	27.013
TS6	−783.208	15.539	27.231
TS7	−783.198	21.849	34.320
4	−783.282	−30.691	−16.514
5	−783.284	−32.179	−18.097
6	−783.280	−29.502	−16.561
7	−783.273	−25.174	−11.936

^a The energies of the TSs and products are referred to the sum (E₁ + E₂).