As a further test, a comparison between quantum chemistry and molecular mechanics intermolecular energies was performed for the most important interacting dimers extracted from the experimental crystalline structure of [8]CPP. These dimers were not part of the training set used for the parameterization of our force field and they thus serve to test its ability to reproduce the binding energies of [8]CPP in different situations. Note also that these dimers are those contributing the most to the crystalline cohesive energy of the [8]CPP system. In Table , B3LYP-D3(BJ)/cc-pVTZ interaction energies previously computed are compared with HF-3c and FF energies. Note that HF-3c underestimates by 10-17% the interaction energies provided by the B3LYP-D3(BJ) method, in line with previous applications to interaction energies and crystal structures of organic molecules, but it allows a much faster screening of the non-covalently bound systems shown in Figure . The interaction energies calculated with molecular dynamics force fields are very similar to the HF-3c ones and slightly better in the comparison with DFT values, showing that the parameterization is robust.