Table 1.

Simulated electron vertical detachment energies and dissociation energies of the reaction intermediates from CCSD(T)/CBS results.

Complex	VDE		${\mathrm{D}}_0$ [kJ ${\mathrm{m}\mathrm{o}\mathrm{l}}^{-1}$ ]
	${}^2{\mathrm{P}}_{3/2}$ [eV]	${}^2{\mathrm{P}}_{1/2}$ [eV]
${\mathrm{B}\mathrm{r}}^{-}\cdots {\mathrm{H}}_3\mathrm{C}\mathrm{I}$ (Min1)	3.84	4.30	47.6
${\mathrm{B}\mathrm{r}}^{-}\cdots {\mathrm{H}\mathrm{C}\mathrm{H}}_2\mathrm{I}$ (Min2)	3.76[*]	4.22[*]	43.6[*]
${\mathrm{B}\mathrm{r}}^{-}\cdots {\mathrm{I}\mathrm{C}\mathrm{H}}_3$ (Min3)	3.71	4.17	35.7
${\mathrm{I}}^{-}\cdots {\mathrm{H}}_3\mathrm{C}\mathrm{B}\mathrm{r}$ (Min4)	3.44	4.38	42.2

[*] Calculated at the CCSD(T)/AVTZ level of theory.