zeotypes and (where available) relative stabilities of all-silica zeolites with respect to αquartz, indicating that its usage should not result in pronounced systematic errors in the description of the zeolite structure. The relative robustness of this functional was corroborated for different groups of weakly bound solids in a wide-ranging benchmarking study. CONCLUDING REMARKS Calculations for a set of 21 organic contaminants in two all-silica zeolites that employed 13 dispersion-corrected DFT approaches revealed significant quantitative differences in the computed adsorption energies. Qualitative trends, however, were not so heavily affected, indicating that different dc-XC functionals should give similar answers when attempting to identify zeolites having a high affinity towards a given contaminant. Even when comparing different configurations of one molecule in the same zeolite, several functionals gave very similar results, both in terms of relative energies and equilibrium positions of the adsorbed organics. A benchmarking of adsorption energies against high-level DLPNO-CCSD(T) calculations, performed for acetaminophen interacting with clusters cut out from the zeolite structures, showed that all considered dc-XC functionals deliver more negative adsorption energies than the reference method. Among them, rev-vdW-DF2 performs best, with only a very modest tendency towards overbinding, thus appearing as a suitable choice for future DFT studies of organic contaminants or related functional organic molecules in all-silica zeolites.