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For 1,3-dipolar cycloadditions, B3LYP/6-31G* has a mean absolute deviation of 1.5 kcal/mol compared to the multicomponent ab initio CBS-QB3 method for activation barriers. See: Ess, D. H.; Houk, K. N. J. Phys. Chem. A 2005, 109, 9542.
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3) is nearly twice the amount from azide to acetylene. Ess, D. H.; Khaliullin, R. Z.; Head-Gordon, M.; Houk, K. N. Unpublished results.
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3) is nearly twice the amount from azide to acetylene. Ess, D. H.; Khaliullin, R. Z.; Head-Gordon, M.; Houk, K. N. Unpublished results.
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