The resulting internal energies of adsorption are listed in Table , where the scaled values are also compared to the adsorption energies obtained from the optimizations. It is evident that the overall trends remain the same, with the interaction in FAU being much weaker than in the other two zeolites. However, the AIMD internal energies of adsorption for IFR and MOR are much closer together than the DFT adsorption energies, being only about 7.5 kJ mol -1 (rather than 25 kJ mol -1 ) apart. This can be understood when looking at the root mean square displacements _`a0(CBZ) of the non-hydrogen atoms of the adsorbed CBZ molecules (_`a0 values of individual atoms and suitable groups of atoms were also computed, see Table to S8, but since the overall picture was not affected, the discussion relies only on the overall _`a0 value of all non-hydrogen atoms). _`a0(CBZ) is much smaller for MOR than for IFR, showing that the motion of the adsorbed molecule is much more restricted in the narrower channels of the former framework. As a consequence, the CBZ molecule remains closer to the local minimum, resulting in a less pronounced impact of thermal motion on the internal energy of adsorption. On the other hand, this also means that the entropy loss upon adsorption can be expected to be much higher for MOR in comparison to IFR. The opposite scenario occurs for FAU: Here, _`a0(CBZ) is much larger than for either MOR or IFR, because the molecule can move rather freely in the large supercages. For this reason, the relative difference between the AIMD internal energy of adsorption and the DFT adsorption energy is largest, with