With regard to host-guest interactions, an analysis of the adsorption complexes showed that zeolites having one-dimensional 12MR pore systems consisting of zig-zag channels (IFR) or channels with slightly undulating pore walls (AFI) afford the strongest interaction with single molecules of CBZ, because attractive dispersion interactions can be maximized in these Clearly, there are a number of aspects that affect the real-world CBZ adsorption behavior that remained unaddressed in the present study. First of all, the CBZ uptake from aqueous solution at given conditions (temperature, concentration) will depend on the free energy of transfer. It was assumed here that that the DFT adsorption energies, computed without considering the effects of temperature or solvent, are correlated with the free energies of transfer, allowing to use them as a descriptor to identify adsorbents having a high preference for CBZ over water.