Compared to the calculation of adsorption energies for different combinations of zeolites and contaminants, the energetic ordering of different adsorption configurations for the same zeolite-contaminant combination constitutes a more intricate problem. The energy differences among different configurations are often on the order of a few kJ mol -1 , and it is clear that none of the dispersion-corrected DFT approaches considered could deliver an accuracy that would allow to determine the energetic ordering with certainty. For those configurations that are not too close in energy, the majority of functionals give qualitatively and quantitatively similar results. It is noteworthy that there is no one-to-one correspondence between absolute adsorption energies and relative energies of different configurations: For example, optPBE-vdW delivers adsorption energies that are 40 to 70 kJ mol -1 more negative than those obtained with PBE-D3 for ACA, IBU, and TCS adsorbed in MOR, but the relative energies of different configurations computed with these two functionals agree to within 1 kJ mol -1 .