where ∆𝐸 cluster is the difference in 𝐸 cluster from each structure to the most stable one, and R is the gas constant. The temperature, T, was set to 350 K. Previous DFT studies concluded that 1,3-diether exhibits a strong preference for chelation on the {110} surface, while for phthalate, the adsorption energy does not differ much among the three possible modes: Chelate, bridge on {110}, and bridge on {100}. This observation led researchers to consider that the broader molecular weight distribution of PP produced by phthalate, when compared to 1,3-diether, might be the result of an increase in the variety of exposed surfaces. However, this study, which explicitly included ID-driven MgCl2 reconstruction in the co-presence of TiCl4, revealed a modified picture. Chelation dominates in both DEP and DE, and the surface exposure is not widely different between these IDs.