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note
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Gaussian 94 (Revision E4), M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, Gaussian Inc., Pittsburgh PA, 1995. All structures were optimized at the B3LYP/6-311+G(2d,p) level of theory, characterized by frequency calculations and are zero-point energy corrected. In the case of homolytic bond cleavage reactions unrestricted calculations were carried out. CCSD(T)/6-31G* energies correspond to single-point calculations of the B3LYP/6-311+G(2d,p) structures. These energies were corrected with the zero-point energies obtained at the B3LYP/6-311+G(2d,p) level. For all transition structures IRC calculations were performed.
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Houk, K.N.3
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