Looking beyond adsorption energies, it is also useful to assess to what extent the choice of functional affects the equilibrium structure of the adsorbed contaminant (as noted above, structural parameters of the zeolite framework were held fixed in all calculations). While a detailed analysis could make use of various intermolecular quantities (bond lengths, bond angles, dihedral angles) as well as distances to framework atoms, it would quickly become rather cumbersome, given the number of configurations and dc-XC functionals considered. As it is the main aim of the present analysis to determine how similar or different the configurations obtained with different functionals are, a less refined approach was used: In this approach, the PBE-D3 optimised structures were taken as reference, and the distance vectors 𝑣 𝑖 ⃗⃗⃗ between the positions of a given atom 𝑖 in the structure optimised with another functional and its position in the PBE-D3 structure were computed. The average positional deviation 𝑑𝑒𝑣 was then calculated over all N atoms as 𝑑𝑒𝑣 = . As in Part 1, the use of PBE-D3 coordinates as reference is arbitrary, as coordinates optimised with any other functional could equally well be used. However, PBE-D3 appears as an appropriate choice because numerous other dc-XC functionals give relatively similar ∆𝐸 𝑎𝑑𝑠 values.