Ion-pairs formed in [Mim+][N(CN)2−] ionic liquid: Structures, binding energies, NMR SSCCs, volumetric, thermodynamic and topological properties

► The strong and directional H-bonds in [Mim+][N(CN)2−] IL have been investigated. ► Five ion pairs (A-E) were found on the potential energy surface. ► Binding energies in gas and solution phases were calculated. ► The ΔHf,g,2980 and ΔGf,g,2980 of ion pairs were calculated. ► Volumetric and topological properties as well as SSCCs were calculated.