Table 3. Calculated Free Energies for Intermediates of Reductive Isomerization for Different Carbonyl-Amine Combinations in Toluenea.
a
Energies are given in kcal·mol–1, M06-2X-D3/def2-TZVPP/IEFPCM//TPSS-D2/6-31+G(d,p)/IEFPCM.
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