Table 3.

Computed energy differences between initial and final complexes and activation barriers with respect to the Init13 complex. Energies are in kcal·mol⁻¹, B3PW91/6–31G(d), (DFT-PCM), {MP2/6–31G(d)//B3PW91/6–31G(d)} and [DFT-D].

	INIT	TS	FIN
13 R	0.0 (0.0) {0.0} [0.0]	12.4 (12.8) {7.4} [6.8]	−2.4 (−2.6) {−13.2} [−8.5]
14 S	5.8 (4.6) {7.2} [6.9]	9.8 (10.4) {5.6} [5.4]	−3.4 (−7.0) {−9.4} [−3.3]
15 R	7.7 (8.0) {7.2} [6.5]	8.2 (8.8) {4.7} [5.5]	−2.4 (−2.7) {−12.5} [−7.5]
16 R	2.9 (1.6) {5.2} [5.6]	14.7 (14.4) {11.8} [12.7]	−2.2 (−4.2) {−11.4} [−6.6]