DFT-based AIMD simulations were performed for two purposes: First, the starting structures of the zeolites were obtained as averages over an AIMD trajectory, prior to a DFT optimization (see following subsection). Second, AIMD simulations were carried out to compute the roomtemperature internal energy of adsorption for selected 1CBZ@Zeo cases, namely, CBZ molecules adsorbed in the pores of IFR, MOR, and FAU. The CP2K AIMD simulations used the rev-vdW-DF2 functional, Krack pseudopotentials, and DZVP-MOLOPT-SR basis sets.