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Calculated energies for the aldol reaction of 4-nitrobenzaldehyde with acetone catalyzed by 1.
| Methods | Ere, Hartree | Esi, Hartree | ΔE‡, kcal mol-1 |
|---|---|---|---|
| HF/6-31 + G(d) | –1781.40689070 | –1781.40423631 | 1.67 |
| B3LYP/6-31 + G(d) | –1792.43740590 | –1792.43428507 | 2.85 |
| .SCRF* | –1792.93896219 | –1792.93604120 | 1.83 |
*B3LYP/6-311 ++ G(d,p) scrf=(solvent=dichloromethane)//B3LYP/6-31 + G(d).
