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Calculated transition state energies at HF/6-31 + G(d) level for the aldol reaction of benzaldehyde with acetone catalyzed by 1-3 .
| Catalyst | Ere, Hartree | Esi, Hartree | ΔE‡, kcal mol-1 |
|---|---|---|---|
| 1 | –1577.93731690 | –1577.93530650 | 1.26 |
| 2 | –1639.58782656 | –1639.58757980 | 0.15 |
| 3 | –1565.01694783 | –1565.01497439 | 1.23 |
