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DFT model of the cross-linked substrate radical. Model obtained using an unrestricted B3LYP formalism and a TZVP basis set on all atoms, and including Conductor-like Screening Model (COSMO) as a solvation model. Numbers indicate Mulliken spin populations (only atoms with spin populations above 0.01 are indicated). Cyan and magenta mesh surfaces represent positive and negative spin density distribution, respectively.
