Computational chemistry methods at different levels of theory have been widely used to study the interaction of various guest molecules with zeolite hosts, targeting phenomena relevant to the synthesis of zeolites or their applications in different fields, such as separation and catalysis. Perhaps surprisingly, the adsorption of PPCP contaminants in general, and CBZ in particular, has received relatively little attention. Although they did not consider CBZ, some computational studies employing molecular dynamics (MD) simulations with classical force fields (FFs) to model the diffusion of other drug molecules through zeolite pores are worth mentioning in this regard. FF-based simulations were also employed in a recent study that showed a reasonable correlation between calculated adsorption energies and experimentally measured removal efficiencies for the adsorption of a number of organic contaminants, including CBZ, in hydrophobic FAU-and MOR-type zeolites. The adsorption energies were subsequently recomputed using density functional theory (DFT) calculations, aiming at a comparison of the results obtained with different exchange-correlation functionals. While more comprehensive DFT investigations of CBZ adsorption in zeolites are lacking, a recent study addressed the adsorption at the surfaces of the mineral kaolinite, a sheet silicate. Use of the dispersion-corrected PBE-D2 functional resulted in an adsorption energy of -138 kJ mol -1 for the adsorption of CBZ at the aluminol surface of kaolinite. Hydrogen bonds to surface protons and dispersion interactions were found to stabilize the adsorption complex. It was concluded that the interaction is sufficiently strong to achieve a preferential adsorption of CBZ from aqueous solution at room temperature.