Here, 〈 & @ 〉 , 〈 〉 and 〈 〉 correspond to averages over the total (kinetic and potential) energies obtained from the production stages of the AIMD simulations. The indices 3tr/5tr indicate the number of trajectories used in the averaging. The time evolution of the total energies over time as well as the standard deviation, calculated via the block averaging method, are visualized in the Supporting Information (Figure to S21). In order to estimate the uncertainty of the internal energies of adsorption, ∆ ,!"#$ was recomputed using only subsets of AIMD trajectories (two trajectories for 1CBZ@Zeo and guest-free zeolite, three trajectories for CBZ), considering all possible permutations. For each zeolite, the least and most negative values of ∆ ,!"#$ obtained in this way are reported as boundary values ∆ and ∆ -. In addition, the root mean square displacements of atoms and groups of atoms were analysed using VMD, version 1.9.3. 56