First of all, it is worth reiterating that the DFT calculations predicted a considerable variation in the adsorption energies among the eleven zeolites studied, with individual values ranging from -120 to -172 kJ mol -1 for the adsorption of one CBZ molecule per cell, and from -114 to -173 kJ mol -1 for adsorption of two molecules. As all zeolites have identical composition, this reflects the importance of pore topology in determining the interaction strength. No simple correlation between adsorption energy and pore size was observed. This is not a completely surprising finding when considering the non-spherical shape of the CBZ molecule and its ability to distort in order to adjust to the zeolite pores. It was, however, found that frameworks having a diameter of the largest included sphere of less than 7 Å required significant deformation of both host structure and guest molecule to accommodate CBZ in the pores. It hence appears useful to concentrate future efforts on zeolites having pore diameters above this threshold value. Due to the use of different exchange-correlation functionals, the adsorption energies calculated in the present work cannot be directly compared to the prior DFT study of CBZ adsorption on kaolinite (where ∆ = -138 kJ mol -1 ). However, in the view of the known tendency of the PBE-D2 and rev-vdW-DF2 functionals to give relatively similar adsorption energies, it appears reasonable to conclude that the interaction in most all-silica zeolites considered is stronger than for kaolinite. On top of that, they are more hydrophobic, potentially rendering them better suited for the removal of trace amounts of CBZ from water.