They were carried out in the NVT ensemble for a temperature of 298 K, using a Nosé-Hoover thermostat. In the initial simulations for guest-free zeolite structures, a timestep of 1 fs was used (time constant: 100 fs), and the structure was obtained by averaging over the last 10 ps of a 12.5 ps trajectory. In simulations aimed at calculations of the internal energy of adsorption, a timestep of 0.5 fs was used (time constant: 50 fs). Here, three independent 12.5 ps trajectories were computed for the CBZ-containing and guest-free zeolite structures, whereas five trajectories were calculated for an isolated CBZ molecule. All quantities were first computed over the 10 ps production stage of each individual simulation before averaging over the three/five trajectories to improve the statistics. The internal energy of adsorption was then calculated according to the following equation: 54