Table 2.

Computed activation energy (E_a) and free energy of reaction (Δ_rE) values in (kcal/mol) of the reactions (3–1) and (3–2) at B3LYP/6-31+G(d) level as a function of the solvatation model.

Reaction	Vacuum		Explicit model		Implicit model
	${\mathit{E}}_{\mathit{a}}$	${\Delta }_{\mathit{r}}\mathit{E}$	${\mathit{E}}_{\mathit{a}}$	${\Delta }_{\mathit{r}}\mathit{E}$	${\mathit{E}}_{\mathit{a}}$	${\Delta }_{\mathit{r}}\mathit{E}$
3–1	36.31	−0.45	20.16	−0.34	31.36	−0.26
3–2	36.38	6.37	21.94	5.65	34.03	6.88