Table 3.

Comparison of the energies (kJ ${\mathrm{m}\mathrm{o}\mathrm{l}}^{-1}$ ) calculated at 0 K in previous studies for the ${\mathrm{S}}_{\mathrm{N}}2$ reaction, relative to the reactants ${\mathrm{B}\mathrm{r}}^{-}+{\mathrm{C}\mathrm{H}}_3\mathrm{I}$ .

Barrier Height	$\mathrm{C}\mathrm{C}\mathrm{S}\mathrm{D}\left(\mathrm{T}\right)/{\mathrm{C}\mathrm{B}\mathrm{S}}^{\left[\mathrm{a}\right]}$	${\mathrm{C}\mathrm{C}\mathrm{S}\mathrm{D}\left(\mathrm{T}\right)/\mathrm{L}\mathrm{a}\mathrm{n}\mathrm{L}2\mathrm{D}\mathrm{Z}}^{\left[\mathrm{b}\right]}$	${\mathrm{C}\mathrm{C}\mathrm{S}\mathrm{D}\left(\mathrm{T}\right)/\mathrm{S}\mathrm{D}\mathrm{D}}^{\left[\mathrm{b}\right]}$	CCSD(T)‐F12b/${\mathrm{A}\mathrm{V}\mathrm{Q}\mathrm{Z}}^{\left[\mathrm{c}\right]}$	ZORA‐OLYP/${\mathrm{T}\mathrm{Z}2\mathrm{P}}^{\left[\mathrm{d}\right]}$	${\mathrm{G}2(+)}^{\left[\mathrm{e}\right]}$
${\mathrm{D}}_0$ (${\mathrm{B}\mathrm{r}}^{-}\cdots {\mathrm{H}}_3\mathrm{C}\mathrm{I}$ )	47.6	45.9	32.3	42.8	35.9	40.7
Δ${\mathrm{E}}_{\mathrm{f}\mathrm{o}\mathrm{r}\mathrm{w}\mathrm{a}\mathrm{r}\mathrm{d}}$	32.6	13.8	28.3	30.9	15.0	38.4
Δ${\mathrm{E}}_{\mathrm{r}\mathrm{e}\mathrm{v}\mathrm{e}\mathrm{r}\mathrm{s}\mathrm{e}}$	53.6	35.3	36.3	52.3	35.1	51.9
${\mathrm{D}}_0$ (${\mathrm{I}}^{-}\cdots {\mathrm{H}}_3\mathrm{C}\mathrm{B}\mathrm{r}$ )	42.2	37.6	31.1	36.9	28.0	36.3

[a] Calculated in this work in accordance with the W1w protocol. ^[48] [b] Ervin and co‐workers. ^[45] [c] Czakó and co‐workers. ^[46] [d] Bickelhaupt and co‐workers. ^[15] [e] Radom and co‐workers. ^[47]