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Experimental and calculated relative energies
| entrya | substrate | exptl. dr anti/syn | exptl. ΔGsyn − ΔGanti (kcal/mol) | calcd. ΔGsyn − ΔGanti (kcal/mol) |
|---|---|---|---|---|
| 1 | 1a | 96:4 | 1.9 | 2.4 |
| 2 | 1j | 97:3 | 2.0 | 1.3 |
| 3 | 1l | 95:5 | 1.8 | 2.5 |
| 4 | 1p | 99:1 | >2.5 | 3.9 |
| 5 | 2a | 95:5 | 1.8 | 2.7 |
| 6 | 2b | 84:16 | 1.0 | 2.0 |
| 7 | 2e | 94:6 | 1.6 | 3.7 |
| 8 | 2f | 97:3 | 2.1 | 2.8 |
ωB97X-D/def2-TZVPP, SMD (MeOH)//ωB97X-D/def2-SVP, SMD (MeOH). exptl. = experimental; calcd. = calculated
