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. 2018 Oct 25;3(10):14127–14143. doi: 10.1021/acsomega.8b01800

Figure 2.

Figure 2

NBO, Mulliken, and Löwdin charge calculated for An3+ in [An(NO3)]2+ with LDA, TPSS, B3LYP, PBE0, B972, M06, and M11 with the Stuttgart RSC 1997 ECP and associated basis set, including all diffuse basis functions on the An basis set. The lines are included as a visual aid and do not represent function continuity.