The Coulomb contribution is overall much weaker than the vdW contribution. This means, that following up on our previous work, the driving force of flexibility in DUT-8(Ni) upon adsorption of methane derivates are London dispersion interactions. Coming back to the original question of the molar adsorption energy difference of CCl 4 between our simulations and the experimental reference, the insights above only decompose the disagreement into its contributions. A possible explanation lies in the limited range of loading used in the experiment. These differences could be analyzed, for example, in adsorption experiments on different MOFs or by simulations on the rigid A(op) conformer of DUT-8(Ni).