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33746920686
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note
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See the Supporting Information for more computational details.
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39
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36549092018
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2 + 2, 2_TS, and 2_Prod are 0.0, 24.6, and -10.7 kcal/mol, respectively, while using the larger basis set, the relative electronic energies are 0.0, 25.4, and -13.2 kcal/mol, respectively. For SDDALL, see: (a) Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. J. Chem. Phys. 1987, 86, 866.
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41
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0033515394
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3 ligands does not affect the addition barriers. The geometry around the metal center in each of the transition states also does not change much. The results are understandable because these oxidative addition reactions have early transition states. For references of the ONIOM method, see: (a) Dapprich, S.; Komáromi, I.; Byun, K. S.; Morokuma, K.; Frisch, M. J. J. Mol. Struct. (THEOCHEM) 1999, 462, 1.
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