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Single-point energy computations at the B3LYP/AE1 level afford somewhat higher barriers compared to the BP86 data (a typical effect of including Hartree-Fock exchange in the exchange-correlation functional). Even though this difference in computed barrier heights can approach ca. 8 kcal/mol in individual cases (see data in Table S5 of the Supporting Information), the qualitative conclusions (in particular concerning solvent assistance) are not affected.
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Single-point energy computations at the B3LYP/AE1 level afford somewhat higher barriers compared to the BP86 data (a typical effect of including Hartree-Fock exchange in the exchange-correlation functional). Even though this difference in computed barrier heights can approach ca. 8 kcal/mol in individual cases (see data in Table S5 of the Supporting Information), the qualitative conclusions (in particular concerning solvent assistance) are not affected.
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78
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37549006850
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Wiberg, K. Tetrahedron 1968, 24, 1083-1096.
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(1968)
Tetrahedron
, vol.24
, pp. 1083-1096
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Wiberg, K.1
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