Calculations of the adsorption energies for TCS in all-silica zeolites delivered very similar adsorption energies in the range of -153 to -160 kJ mol -1 for five of the six frameworks, with a weaker interaction being observed only for FAU, which possesses large supercages. This is a notably different finding compared to the previous DFT study of CBZ adsorption, where adsorption energies obtained for these five zeolites varied between -122 kJ mol -1 for BEA and -172 kJ mol -1 for IFR. This qualitative difference can be attributed to the higher flexibility of TCS, which allows it to adjust in a way that the interaction with the pore walls in differently shaped pores is maximized. At first glance, it might appear that the low affinity of FAU disagrees with the findings of Jiang et al., who observed the highest affinity towards TCS in a FAU-type sample. However, it has to be taken into account that this sample also had the highest Si/Al ratio among the zeolites with 12MR pore systems, thus being most hydrophobic.