For all the examples regioselectivity predicted by at least one mechanism matched the previously reported experimental results, see Table . In the cases where only one product was predicted it is expected to be isolated in high yield without the need of further purification from any other regioisomer. For the examples where formation of multiple products was expected due to the close energies of the respective reaction intermediates, the ratio of products was calculated from the relative energies of these intermediates using the Boltzmann distribution equation. Benzene, Pd(OAc)2, O2, HOAc, DMA, 130 °C, 20h 12 , Pd(OAc)2, CuCO3, dioxane, DMSO, 140 °C, 16h