The comparison of the adsorption complexes optimised with different dc-XC functionals showed that numerous functionals give fairly similar results. Specifically, three of the vdW-DF1 approaches and both vdW-DF2 approaches delivered atomic positions that are very close to those with PBE-D3. The agreement in the coordinates is rather striking when considering that the adsorption energies computed with these methods vary considerably: For example, the smallest deviation in coordinates from PBE-D3 was found for optPBE-vdW, which, as discussed in the preceding paragraph, gives much more negative adsorption energies. Rather surprisingly, substantial deviations were apparent among the GGA+D3 functionals, despite the consistent derivation of the dispersion correction term. This indicates that the exchange-correlation contribution has an important impact on the equilibrium position of the guest molecule, despite the dominant influence of dispersion interactions on the total interaction strength. Altogether, it can be concluded that functionals giving similar adsorption energies do not necessarily deliver similar equilibrium structures, and vice versa. More comprehensive benchmarking studies against higher-level data should therefore take both interaction energies and structural properties into account.