We performed NBO analysis at the BH&HLYP/6-311++G** level on e - (aq) snapshots separated by 100 fs extracted from our BH&HLYP-D3 QM/MM trajectories using NBO 7.0.8, 76 interfaced with Q-Chem 5.0.2. Special care is needed in the NBO analysis of solventsupported states, such as e - (aq) , since the default approach is to optimize spin NBOs to each have approximately unit occupation. For e - (aq) , this resulted in a single water close to the electron having a Lewis structure of H OH -; i.e., with a broken OH bond, and with the excess charge assigned to the resulting hydroxide ion. Since we do not observe OH bond breaking in our AIMD simulations, we view this Lewis structure as unphysical. This behavior was avoided by specifying in the input a Lewis structure that leaves water molecules intact.