Additional MD simulations were carried out to assess whether TCS can diffuse through the pores of the six all-silica zeolites. These simulations, which started from low-energy TCS@Zeo configurations, also used pcff parameters. Unlike in the MC and simulated annealing simulations, the zeolite frameworks were treated as flexible. Self-diffusion coefficients 𝐷 were determined from a least-square fitting to mean square displacements computed for the individual MD trajectories using the Einstein relation.