To model the van der Waals interactions, we used Lennard-Jones (LJ) truncated and shifted potentials with a 12 Å cut-off without tail corrections. The atoms of the structures were modeled using the LJ parameters from the universal force field UFF. For xenon we used the following LJ parameters: 𝜖 Xe = 221.0 K and 𝜎 Xe = 4.100 Å. To determine cross interaction parameters between xenon and the host atoms, we used the Lorentz-Berthelot combination rules. Throughout the article, all interaction energies are calculated with these same parameters, and while the exact results in terms of adsorption enthalpies depend on the force field chosen, the goal of this article is the comparison of different methodologies.