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. 2022 Oct 4;61(41):16266–16281. doi: 10.1021/acs.inorgchem.2c01968

Table 2. RSE, Spin Population at the P-Center, and Geometrical Parameters for Divinyl Radicals at the ωB97X-D/6-311G** level.

symmetry RSE (kcal·mol–1) ρspin (e) ϑ (deg) d(P–C) (Å) d(C=C) (Å)
C2v –13.3 0.734 0 1.785 1.345
C1 –10.3 0.755 17.3 1.788 1.345
C2 –7.7 0.792 42.7 1.798 1.342