Self-diffusion coefficients were computed for the same 3 temperatures used to calculate densities in this work for IL pairs with reported experimental values. The diffusive regime was achieved by analyzing trajectories running 10 ns production after 1 ns for equilibration at the target temperature. Correction for finite-size effects were included using the correction formula by Yeh and Hummer. Table shows the calculated and experimental references for [EMIm] and [BMIm] (D cation ), both paired with [BF 4 ] to form the corresponding IL.