For the simulations with meta-GGAs, systems use a cubic 12.445 3 Å 3 periodic box of 64 water molecules corresponding to a density of ∼1 g/cm 3 , simulated via Car-Parrinello MD. The wavefunction fictitious mass is chosen to be 800 a.u. and all hydrogens were assigned the mass of deuterium to increase the integration time steps.