Concerning computational characteristics, most of the differences in the driving force come from electronic effects (comparison of ΔE to ΔG ). The match between the datasets calculated by B3LYP-D3 and PBE0-D3 is remarkable with the latter predicting systematically higher ΔG . The differences are attributable to variably both electronic energy and thermodynamic corrections. Examination of the CBS extrapolation parameters B (eq. 2) and α (eq. 3) for both datasets (Supporting Information, Table ) shows that both parameters assume systematically lower values with PBE0-D3 compared to B3LYP-D3. This means that the CBS convergence for PBE0-D3 is flatter, and the functional is less sensitive to the size of the basis set.