On the ability of periodic dispersion-corrected DFT calculations to predict molecular crystal polymorphism in para-diiodobenzene

► Dispersion-corrected DFT calculations have been applied to the para-diiodobenzene crystal. ► DFT-TS calculations well predict the structure and energy ordering of the α and β forms of p-DIB. ► The PBE-TS functional predict the energetic and structural packing of organic molecular crystals.