Theoretical studies of host-guest interaction in the cavity of the nanoporous [Rh2bza4pyz]n crystal

► Intermolecular interactions in nano-porous crystals were studied theoretically. ► The [Rh2bza4pyz]n crystal and adsorbed O2 were employed in this study. ► We found weak attractive interactions between host-frame and guest-molecules. ► Physisorption phenomena in intermediate region contributes to energy stabilization.