Since the behavior of H-MOR is somewhat simpler, the results for this zeolite are presented first. ). This hydrogen bond is formed to a framework oxygen atom that does not neighbor the Al atom (Figure ). A somewhat different chain of events unfolds in the AIMD simulations for 8H2O@(TCS@H-FAU). Here, two concerted proton transfers occur during the very initial stages of the AIMD simulation (completed within 0.1 to 0.4 ps): The HZeo proton leaves its position at the framework oxygen atom and moves to the Oh atom of TCS, whereas the Hh proton, initially bonded to Oh, is transferred to a water molecule, forming a hydronium ion (Figure To compute the adsorption energy in a way that is comparable to the calculations for all-silica zeolites, described above, the following approach was used: For both H-FAU and H-MOR, the last 5 ps of each trajectory were analyzed to identify the frame having the lowest potential energy. This frame was then optimized with DZVP basis sets, and the total energy recomputed using TZVP basis sets. For 8H2O@(TCS@H-FAU), a Boltzmann-averaged adsorption energy of -613.5 kJ mol -1 was obtained. This value is 17.5 kJ mol -1 less negative than the sum of the adsorption energies computed for TCS and for eight H2O molecules, which amount to -153.5 and -478.5 kJ mol -1 , respectively. For H-MOR, on the other hand, the ∆𝐸 , value computed from three optimized AIMD frames of -686.8 kJ mol -1 is about 2.5 kJ mol -1 more negative than the sum of the individual values (TCS: -190.6 kJ mol -1 , (H2O)8: -493.7 kJ mol -1 ).