Finally, we turn our attention to the ten cases where there are two possible halide reaction sites (Figures ). Our methodology attempts to predict the most reactive site in addition to the regioselectivity by comparing the relative energies of all isomers. However, in eight of the ten cases the neutral pathway predicts a mix of isomers including the experimentally observed one using the 3 kcal/mol ≈ 12.6 kJ/mol cutoff. For the remaining two cases (Figure ) our method agrees with experiment in one case, but disagrees in another.