A subset of the DFT-based NPA results for the PuO 2 embedded cluster model are gathered in Table , along with data for the HF and MC-WFT calculations. Additional calculated data can be found in the SI, Tables and. The 5f shell formally contains four electrons. Table lists the excess Pu 5f occupation combined with the population of the diffuse regions of the 5f shell, labeled as 5f'. Perhaps the 5f' population should Table : Natural Charge on Pu atom q(Pu); number of donated electrons (4-q(Pu)); and excess of 7s, 6d, 5f and 5f' populations with varying global percentage of exact exchange (eX) for embedded cluster model of PuO e Sum of 7s, 5f, 5f', and 6d occupations.