Besides the functionals, the quality of the basis set is another important factor that affects the speed and accuracy of calculations. Since large basis sets, in general, yield more accurate results than smaller basis sets, triple-zeta basis sets or even larger have been routinely employed to compare different functionals. However, large basis sets make the calculations too slow for large systems. Smaller basis sets, such as those of double-zeta quality, could make the calculations faster but may not describe noncovalent interactions accurately, such as halogen bonding . Therefore, small basis sets, which could combine high computational speed and accuracy, are in great demand . It has been shown that for halogen-bonded complexes for which the complexation energies have been previously calculated with more accurate CCSD(T)/CBS method, the DGDZVP basis set performed far better than other double-zeta basis sets, and it even outperformed the triple-zeta basis sets. Due to its small size, it is well suited for studying halogen bonding in large systems. The DGDZVP basis set in combination with ωB97XD functional has been shown to perform better than other double-zeta basis sets, and at least as good as triple-zeta basis sets and is well-suited for calculating halogen bond strengths on large complexes . The DGDZVP basis set has been used in our work in combination with ωB97XD functional and results were compared against previously reported experimental results as well as other basis sets such as 6-311++G(d,p), . What is more, on account of higher accuracy, ab initio molecular dynamics (AIMD) simulations add valuable insight into solvation mechanisms and energetics of ionic salts in a variety of organic solvents, but they require relatively higher computational demands . Due to the limited time-and sizescales of DFT methods and high cost of AIMD simulations, classical molecular dynamics (MD) has largely been the method of choice for investigations of IL structure . Early imidazolium based ionic liquid force fields by the groups of Maginn , Berne , and Stassen helped shape initial thoughts as to the origin of their unique solvent properties.