These results are reported in Table . For in-vacuum complexes and interaction energy V AB (Table ), results were obtained using periodic DFT by relaxing clusters obtained from crystal placed in a large unit cell (box size of 70. a 0 ), so to minimize interaction between periodic images. The usage of planewave-DFT avoid any superposition errors in estimating the interaction energies in molecular clusters. Periodic DFT simulations were run at the high-performing computing cluster of the Division of Theoretical Physics of the Ruđer Bošković Institute, Zagreb, Croatia.