The AIMD trajectories were further analyzed to investigate the evolution of the hydrogen bonds during the simulation. Although this analysis remains limited to the picosecond timescale, it can permit some conclusions on the stability/lability of these bonds. For MOR, H-FAU, and H-MOR, average RDFs over the three trajectories were used as basis for the analysis, because differences among the individual trajectories were primarily of a statistical nature. For FAU, however, a distinct behavior was observed in one of the three trajectories (labelled as "Traj1"), which will be discussed in more depth at the end of this section. Therefore, the average RDFs for FAU were calculated only over the other two trajectories. Figure shows the RDFs of the intramolecular hydrogen bond of TCS, including the cumulative RDFs that correspond to the number of interatomic contacts within a given distance range. Both in free TCS and in the adsorption complexes, the intramolecular hydrogen bond persists during the AIMD simulations, with 97.5 to 99% of the distances 𝑟(H ••• O ) remaining below 2.5 Å. While the maxima in the RDFs of free TCS and of the TCS@FAU and TCS@MOR complexes are very close to the DFT-optimized bond distances tabulated in Table , those computed for TCS in protonated zeolites are shifted towards somewhat higher distances. ), do not exhibit any systematic trends.