The Boltzmann-weighted adsorption energies ∆ > and the adsorption energy of the lowestenergy configuration, together with the deformation energy of the zeolite framework and the sum of CBZ deformation and guest-guest interaction energies of this configuration, are supplied in Table . Figure compares the adsorption energies of 1CBZ@Zeo and 2CBZ@Zeo complexes. Altogether, three different scenarios can be distinguished: The first one, observed only for the BEA framework, is a pronounced decrease of the interaction strength (i.e., a less negative adsorption energy) compared to the 1CBZ@Zeo case. As discussed above, the pores of BEA are too narrow to accommodate CBZ without significant deformation. Therefore, the adsorption of two CBZ molecules instead of one requires an even more pronounced deformation of host this arrangement allows a maximization of π-π stacking interactions, while at the same time maintaining stabilizing hydrogen bonds to the framework. Among the zeolites having 1D channels, such a partly stacked arrangement can only be formed in the spacious channels of DON, which are larger than those of all other zeolites having 14MRs (Table ).