Research Article
B3LYP Study on Reduction Mechanisms from to at the Catalytic Sites of Fully Reduced and Mixed-Valence Bovine Cytochrome Oxidases
Table 2
Total energies (au), expectation values of square of spin angular momentums (au), and relative energies (kcal/mol) of optimized intermediates.
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(C, 2S+1) means (total charge, spin multiplicity). O2-binding energy: = E() − E() − E(O2). Electron affinity of 2: = E() − E(). -binding energy: = E() − E() − E(). |