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

Table 1. Radical Stabilization Energies (RSE) Based on Equation 1 at the ωB97X-D/6311-G** and CCSD(T)/aug-cc-pVTZ Level of Theory and Spin Populations at the P-Center of RR′P Radicals.

R R′ RSE ωB97X-D/6-311G** (kcal·mol–1) RSE CCSD(T)/aug-cc-pVTZ (kcal·mol–1) ρspin (e)
CH3 H –1.8 –3.8 1.032
CH3 CH3 –3.2 –4.7 1.000
NH2 H –7.8 –9.1 0.844
NH2 NH2 –5.1 –7.8 0.843
–CH=CH2 H –7.4 –6.2 0.865
–CH=CH2 –CH=CH2 –13.3 –13.4 0.734
–N=CH2 H –5.4 –6.2 0.875
–N=CH2 –N=CH2 –11.1 –11.6 0.751