The In order to better understand the factors determining the overall affinity of the zeolite frameworks towards CBZ, the lowest-energy 1CBZ@Zeo configurations were analysed in more detail. When looking at the deformation energy terms, the sum of the two terms is largest for BEA and MOR, amounting to 31 and 18 kJ mol -1 , respectively. Since both ∆ terms are relatively large, it can be inferred that distortions of both the zeolite framework and the guest molecule are necessary to accommodate CBZ in the pores. BEA and MOR are also the only two systems for which the diameter of the largest included sphere is smaller than 7 Å.