Future computational work could address this issue, either using FF-based MD calculations or transition state theory, which allows to access longer timescales. Finally, it should not be disregarded that the choice of the force field used to generate the starting configurations could affect the DFT-derived adsorption energies. The preliminary FF calculations might not be able to find the relevant local minima if the FF and DFT potential energy surfaces differed too strongly. In the context of the present work, the pcff parameter set appeared as a plausible choice, as it contains dedicated parameters for zeolites as well as explicitly covering larger organic molecules. However, it has to be pointed out that the pcff adsorption energies differed rather strongly from the DFT results, both in terms of absolute values and relative trends across the set of zeolites. Therefore, it appears that further validation and possibly also FF development studies will be necessary to achieve a more accurate description of CBZ adsorption in zeolites with FF-based methods. Future work could aim at a comparison of different force fields, as well as employing results from DFT calculations to develop more accurate FF parameters.