Although it cannot be ruled out that lower-energy configurations may exist in some cases, it is also clear that a comprehensive sampling would require an approach that becomes computationally much more demanding due to the sheer number of configurations that would have to be treated at the DFT level. In this context, it is particularly important to consider that the adsorbed CBZ molecules are often deformed to fit into the zeolite pores (shown in more detail below). Hence, any sampling algorithm that is based solely on an insertion of rigid molecules would be bound to fail. and pore connectivities (1D channels in MOR, DON, SFH; 2D pore system in SSF). The three zeolites with three-dimensional 12MR pore systems (BEA, FAU, ISV) afford a rather weak interaction. It is worth noting that these zeolites also have the lowest framework densities (between 13.5 and 16 T atoms per 1000 Å 3 ). The low affinity towards CBZ can be explained with decreased contribution of attractive long-range dispersion interactions in these open frameworks. It is, however, worth noting that there is no meaningful correlation between /0 and adsorption energy for the remaining zeolites, where the adsorption energies vary rather widely despite similar framework densities (between 17 and 18.5 T atoms per 1000 Å 3 ).