The structures of the adsorption complexes (15 species in MOR, 21 species in FAU) and of isolated contaminants were optimised using DZVP-SR basis sets, and the computed adsorption energies are collected in Table .1 (EXCEL spreadsheet S1). The adsorption energies were then recomputed using TZVP-MOLOPT basis sets, employing the DZVP-SRoptimised structures (Table When comparing the adsorption energies computed for a given molecule in one zeolite, the large dependence on the choice of dc-XC functional is immediately apparent. This is illustrated for the smallest and largest contaminant species, acetaminophen (ACA) and fluoxetine (FLX),