The calculated adsorption energy of CH 3 Cl agrees well with the experimental reference. For CH 2 Cl 2 and CHCl 3 the deviation is more pronounced, but the trend coincides with the experiments as well. The overall larger energy gain in our simulations can be attributed to the low loading in experiment, where guestguest interactions are expected to be less intense. For CCl 4 the suggested trend deviates from the experimental reference. Our calculations predict a significantly larger energy gain than the experiment, even though the loading is much closer to the experimental loading (7 versus approx. 5 molecules per f.u. MOF).