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In the present study, we use the ONIOM strategy of Morokuma and coworkers to examine the various CH bond dissociation energies (BDEs) of a small peptide (2ONW) and compare these with values obtained for its component individual amino acid residues. To evaluate suitable methods for ONIOM‐based geometry optimizations, we test an “internal consistency” approach against full B3‐LYP//B3‐LYP results, and...
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