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Table 4. TDDFT-Calculated
Energies (in cm–1), Polarization, Oscillator Strengths,
and Percent Contributions from One-Electron Excitations for the Major
Electronic Transitions of NOCbi+ (Band Assignments Are
Shown in Figure 6). Donor
and Acceptor MOs Are Labeled According to Their Predominant Co/Corrin-π
Character, with Percent Co Contributions Shown in Parentheses.