AIMD simulations for all-silica FAU and MOR as well as H-FAU and H-MOR started from the lowest-energy TCS@Zeo configurations. Internal energies of adsorption were computed according to equation ( ), using the results from three independent trajectories computed for the TCS@Zeo complex, the zeolite alone, and TCS in a box. The first column of Table gives the internal energies of adsorption as well as the upper and lower boundary values obtained by using averages over two, rather than three, trajectories. On this basis, the uncertainties in the reported values can be estimated to be on the order of ±8 kJ mol -1 for the all-silica zeolites and ±13 kJ mol -1 for the protonated zeolites. As the AIMD simulations used DZVP basis sets, the ∆𝑈 , values are not directly comparable to the Boltzmann-weighted adsorption energies ∆𝐸 , computed with TZVP basis sets. To allow such a comparison, the ∆𝑈 , values were rescaled using scaling factor 𝑠 , which was calculated as the ratio of the Boltzmann-weighted TZVP and DZVP adsorption energies, i.e., 𝑠 = ∆𝐸 , (𝑇𝑍𝑉𝑃)/ ∆𝐸 , (𝐷𝑍𝑉𝑃). The scaling factors fall in a fairly narrow range (Table ), indicating that this is a suitable strategy to extrapolate the DZVP internal energies of adsorption to larger basis sets. Comparing the scaled internal energies of adsorption ∆𝑈 , , to the ∆𝐸 , values, it is clear that the AIMD-computed values are systematically less negative. The relative difference can be evaluated through the ratio of both quantities, given in the last column of Table . The largest deviation of about 20% occurs for all-silica FAU, followed by H-FAU (16%), whereas the differences for all-silica MOR (10%) and H-MOR (7%) are significantly smaller. As observed in the previous study of CBZ adsorption, where FAU, IFR, and MOR were compared, the deviation between "dynamic" and "static" results is directly correlated with the guest molecule's freedom of motion in the zeolite pores: Much more pronounced oscillations are possible in the large cages of FAU than in the comparatively narrow channels of MOR. This results in a larger impact of thermal motion on the internal energy of adsorption in the former system. In the protonated zeolites, the formation of a relatively strong hydrogen bond further reduces the freedom of motion.