In order to generate adsorption complexes of TCS, water ((H2O)N), or both TCS and water in different zeolites, a combination of Monte Carlo (MC) and molecular dynamics (MD) simulations was used, employing parameters from the pcff force field. The typical protocol consisted of fixed-loading MC simulations using the MS Sorption module, from which five lowenergy snapshots were extracted for each combination of guest and zeolite. To enhance the sampling, MD-based simulated annealing runs using the MS Forcite module were then carried out, starting from the five snapshots, with each run consisting of 20 annealing cycles. The configurations from the end of each annealing cycle were optimized. Out of the 100 configurations obtained via this procedure, five low-energy configurations were selected as starting points for the DFT optimizations. These configurations were labelled as "guest@Zeo,