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. 2021 Mar 30;125(13):2770–2781. doi: 10.1021/acs.jpca.1c02326

Figure 6.

Figure 6

Side view and top view of the spin density isosurface (isovalue 0.005 e/A3) of Benz-Ni2+ computed in triplet state at PBE/DZP and DRSLL/DZP levels. Spin population and atomic labels are reported.