The comparison of results from Part 1, where the structures were optimised using DZVP-SR basis sets, and Part 2, where a full optimisation using TZVP basis sets was performed, showed that the optimisation with the larger basis sets had only a marginal influence on the resulting adsorption energies. From the viewpoint of an efficient use of computational resources, it seems thus attractive to routinely combine optimisations with smaller basis sets and adsorption energy calculations using larger basis sets. This strategy could also be employed for AIMD simulations, where a few snapshots from a trajectory might be extracted for a recalculation of energies with larger basis sets. Nevertheless, it is clear that there may also be cases where a full optimisation with triple-zeta basis sets can be desirable, e.g., when aiming at a detailed analysis of the equilibrium structure (generally, use of basis sets beyond triple-zeta quality for DFT structure optimisations is rarely necessary ).