The analysis of the AIMD results for IFR, MOR, and FAU has shown that the inclusion of thermal motion affects the internal energy of adsorption to a different extent in different zeolites, depending on the degree of confinement in the zeolite pores. However, it was also pointed out that the degree of confinement will influence the entropy loss upon adsorption, hence affecting the free energy of transfer. If both contributions counterbalance each other, at least approximately (and if the role of solvent is similar for all zeolites, see below), the assumed correlation between DFT adsorption energies and (unknown) free energies of transfer should be sufficiently valid to draw qualitative conclusions. Nevertheless, it is clear that future efforts are warranted to confirm these assumptions, ideally through a combination of computational predictions and adsorption experiments at low concentrations, which allow a determination of the Henry constants. It could then be assessed whether DFT adsorption energies and experimentally measured Henry constants show a correlation. Although direct calculations of the free energies of transfer with FF methods have been reported, the required statistical approach appears presently unfeasible at the DFT level. As it was assumed that the coadsorption of water molecules does not affect the trends in CBZ adsorption in these hydrophobic systems, it was not considered here. An established strategy to address the role of water coadsorption in computational studies is the use of "microsolvated" models. The explicit inclusion might be especially interesting for systems containing defects, such as silanol nests, which are likely to affect the zeolites' affinity towards water more significantly than the affinity towards the organic guest. Another point that has not been investigated is the diffusion behavior, assuming -on the basis of prior experimental resultsthat CBZ can diffuse into the pores of zeolites having 12MRs or larger rings. However, this assumption disregards the potential impact of more intricate features of the pore topology, such as the influence of channel distortions or of zig-zag channels on the mobility of CBZ.