Where @ and are the total DFT energies of the CBZ adsorption complex and of the guest-free zeolite, respectively, while corresponds to the total DFT energy of CBZ in the gas phase, obtained from non-periodic calculations using a wavelet Poisson solver. corresponds to the number of CBZ molecules per unit cell. For simplicity, adsorption complexes with one or two CBZ molecule(s) per unit cell will be referred to as "1CBZ@Zeo" and "2CBZ@Zeo" complexes, respectively.