[EMIm][BF 4 ] at 3 different temperatures is in good agreement with available experimental data. The computed densities at 293 K, 328 K, and 353 K were 1.270 g/cm 3 , 1.308 g/cm 3 , and 1.288 g/cm 3 , respectively, compared with their experimental counterparts of 1.286 g/cm 3 , 1.265 g/cm 3 , and 1.253 g/cm 3 at the same temperatures.