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. 2023 Jun 29;19(20):6859–6890. doi: 10.1021/acs.jctc.3c00347

Figure 10.

Figure 10

Contour plots of the HOMO (left) and LUMO (right) of [An(CpiPr5)2] determined with TPSS,226 Stuttgart–Cologne scalar relativistic ECPs,227 and the corresponding basis sets.228,229 Orbital isovalues of 0.03 were used. Reprinted with permission from ref (225). Copyright 2019 American Chemical Society.