While being computationally slightly more demanding than, for example, PBE-D3 (with SCF iterations for identical systems taking roughly 40% longer in CP2K calculations), this functional is still applicable to zeolites with large unit cells, where the use of more demanding approaches (e.g., hybrid functionals) would incur a significant computational overhead. Calculations using rev-vdW-DF2 should alsp provide a useful starting point for the validation of FF parameters, which could then, in turn, be employed in MC or MD simulations to investigate the adsorption and diffusion of large organics in zeolites.