Trajectories were calculated for a total duration of 12.5 ps, using a time step of 0.5 fs (25,000 steps). Unless otherwise noted, the final 10 ps of each AIMD trajectory were taken as production part that was used in the analysis. The AIMD simulations usually started from DFToptimized structures (exception: simulations of TCS and H2O co-adsorption in protonated zeolites, discussed in more detail in the Results section). For each structure considered, three independent 12.5 ps simulations were run. After completing AIMD simulations for a given TCS@Zeo configuration, the zeolite framework alone, and TCS in a box, the internal energy of adsorption was calculated as: