In our previous study, we found that the partial atomic charges of liquid water from QM calculations are highly dependent on the HF exchange component in the functionals. As are consistent with our previous study. For the B3LYP results (yellow curves), the average magnitude of the molecular charge is about 0.015e, in line with some earlier estimates of the CT amount in liquid water and its interfaces (∼0.02e), and the average molecular dipole is 2.6 D, slightly lower than the experimental estimate (∼2.9 D).