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. 2022 Apr 20;61(17):6459–6468. doi: 10.1021/acs.inorgchem.2c00067

Figure 3.

Figure 3

Computed (B3LYP-D3/def2-TZVP) Kohn–Sham isosurfaces (0.07 au) for (a) HOMO – 1, (b) HOMO, and (c) LUMO of pseudo-oxirene (1O*).