To date, molecular dynamics (MD) simulations in combination with experimental approaches have provided good insight into the structure and dynamics of ILs . Quantum chemical methods are useful in developing and understanding, at the molecular level, the design of new and advanced ILs . This is because the molecular interactions between cations and anions, and the interplay between the short-range and long-range interactions, govern the details of ILs' physicochemical properties. The KohnSham (KS) density functional theory (DFT) is the most widely used method for electronic structure calculations in condensed matter physics and quantum chemistry. However, in general, the drawback of all the common functionals is their inability to describe long-range electron correlations responsible for noncovalent interactions . Coupled cluster theory with singles, doubles, and perturbatively connected triple excitations [CCSD(T)], in conjunction with large basis sets, can accurately describe these effects . Unfortunately, CCSD(T) calculations are computationally very demanding and therefore can be applied for systems with few atoms. Second-order Møller Plesset perturbation theory (MP2) has a much lower computational cost, and is seen as a suitable method to partly account for dispersive interactions in large systems. However, it tends to overestimate binding energies for π-stacked systems . Due to the high cost of Coupled cluster methods, there has been considerable effort to capture the long-range correlation effects at a much reduced cost by nonempirical DFT based approaches such as symmetry-adapted intermolecular perturbation theory (SAPT). However, since this representation of dispersion interactions is nonempirical in nature, the computational cost still represents a serious bottleneck. Therefore, the method of choice has been the use of DFT-D based description of non-covalent interactions, leading to several dispersion-corrected methods . The simplest approach, normally designated as DFT-D, introduces dispersion interactions using an empirical potential . The DFT-D has been applied to calculate the intermolecular interactions energies for large benchmark sets of noncovalent molecules with very satisfactory results . The ωB97X-D functional has been shown to have the best performance in treating π-π intermolecular interactions and charge transfer excitations . For large molecular systems where Coupled cluster is very expensive to use, the ωB97X-D functional can provide accurate description of intermolecular distances. Therefore, we believe that the ωB97X-D functional approach can also be an excellent alternative to deal with ionic liquids containing immidazolium based systems where the effect of dispersion interactions leads to ring stacking interactions and delicate intermolecular interactions like H-bonding occur predominantly.