The full results for all adsorption complexes of a single CBZ molecule in a zeolite unit cell are summarized in Table . For each zeolite, the Boltzmann-weighted adsorption energy ∆ > ,!"#$ was computed for a temperature of 298 K from the individual ∆ values. Table reports these Boltzmann-weighted adsorption energies as well as the adsorption energies ∆ ,D E ) obtained for the lowest-energy configurations. The deformation energies of zeolite framework and CBZ are also reported for these configurations. Moreover, two quantities to gauge pore size are given, (1) the diameter of the largest sphere that can be included in the pores d(LIS) and (2) the diameter of the largest sphere that can diffuse through the pores d(LDS). These values were taken directly from the IZA Database of Zeolite Structures. First of all, it is worth noting that the Boltzmann-weighted adsorption energies are always within 1 to 2 kJ mol -1 of the adsorption energies of the lowest-energy configuration. An inspection of the individual values shows (Table ) that there are usually two or more local minima that are close in energy, often within 2 or 3 kJ mol -1 . Only for ISV and DON, the Boltzmann average is dominated by a single configuration. Considering the adsorption of a complex molecule like CBZ in the pores of zeolites, it is clearly expected that there will be several co-existing local minima. The observation that calculations for different configurations often deliver similar energy values gives some confidence that the preliminary FF-based calculations are suited to generate starting structures that allow the DFT-based identification of the relevant local minima, thus being able to identify trends in adsorption energy across the set of zeolites.