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Comparison of the calculated (BP86/TZVP) bond distances and relative energies of the nitrate complexes and of the possible peroxynitrite coordination modes, bound to the ferric heme-thiolate NOS model
Bottom rows, with the H2O hydrogen bond donor; top rows, without the H2O hydrogen bond donor. The coordinating atom of the peroxynitrite ligand is indicated in boldface type.
