Experimental reference data of ε are taken from Ref. Radial distribution functions. We calculated the radial distribution functions of Oxygen-Oxygen, Oxygen-Hydrogen and Hydrogen-Hydrogen (g OO (r), g OH (r), g HH (r)) pairs with MDAnalysis 2.0.0. We considered a cutoff of 10Å and 500 equally spaced bins. Experimental reference data of radial distribution functions are taken from Ref. Self diffusion coefficient. The self-diffusion coefficient D is calculated using Einstein's relation for a diffusive particle as: