AIMD simulations for T = 298 K were performed for IFR as the zeolite having the highest affinity towards CBZ, and for FAU and MOR, two zeolites where the CBZ adsorption has previously been studied experimentally. In each case, the AIMD simulations started from the lowestenergy 1CBZ@Zeo configuration. The internal energies of adsorption were computed according to equation 5. Because the AIMD simulations used double-zeta basis sets, these ∆ ,!"#$ values are not directly comparable to the Boltzmann-weighted adsorption energies ∆ > ,!"#$ discussed above, which were obtained from single-point calculations employing TZVP basis sets. To allow a comparison, ∆ ,!"#$ were scaled by ratios of the adsorption energies ∆ (TZVP)/∆ (DZVP) of the respective 1CBZ@Zeo configurations. Although this scaling adds a potential source of uncertainty, its effect is likely smaller than the uncertainty in the ∆ ,!"#$ values themselves, which can be estimated to be on the order of ±9 to ±13 kJ mol -1 from the boundary values ∆ and ∆ -computed from subsets of AIMD trajectories (2/2/3 trajectories instead of 3/3/5 for CBZ@Zeo/guest-free zeolite/CBZ, including all possible permutations).