Molecular interactions in methylimidazolium tetrafluoroborate ionic liquid ([Mim+][BF4−]): Structures, binding energies, topological properties and NMR one- and two bonds spin-spin coupling constants

► The theoretical study of molecular interactions in ([Mim+][BF4-]). ► Calculation of Binding energy, topological properties of electron density, charge transfer, NICS and NMR SSCCs. ► The prediction of some of the physical properties.