Here, the first term on the right-hand side corresponds to the total energy obtained from a single-point calculation for the guest-free zeolite/isolated CBZ molecule, taking the structural parameters from the optimized adsorption complex. Assuming that true minima were found in the optimizations of zeolite framework and CBZ molecule, the deformation energy should always be positive. A slightly more complex scenario arises for the 2CBZ@Zeo complexes.