Table 3.
Energies (R. E. kcal/mol) of calculated structures. Energies are relative to the open form of the radical.
| R. E.a | R. E. + ZPVEb | low frequencyc | |
| 1a' | 0.0 | 0.0 | 21.4 |
| TS1a' | 2.3 | 2.5 | 46.7i |
| 2a' | 0.2 | 0.6 | 19.7 |
| TS2a' | 15.0 | 15.8 | 477.2i |
| 3a' | 7.7 | 8.8 | 35.4 |
| 1g' | 0.0 | 0.0 | 13.30 |
| TS1g' | 2.4 | 2.5 | 41.8i |
| 2g' | 0.4 | 0.7 | 16.6 |
| TS2g' | 11.0 | 12.0 | 446.3i |
| 3g' | 4.2 | 5.7 | 37.5 |
| 1g'' | 0.0 | 0.0 | 13.3 |
| TS1g" | 2.3 | 2.4 | 45.0i |
| 2g" | 0.3 | 0.6 | 13.5 |
| TS2g" | 13.1 | 13.9 | 437.5i |
| 3g" | 7.3 | 8.5 | 34.2 |
| 1f' | 0.0 | 0.0 | 21.3 |
| TS1f' | 2.4 | 2.4 | 42.3i |
| 2f' | 0.2 | 0.5 | 15.9 |
| TS2f' | 15.8 | 16.4 | 473.0i |
| 3f' | 9.1 | 10.0 | 36.1 |
| 1h' | 0.0 | 0.0 | 15.1 |
| TS1h' | 2.3 | 2.4 | 40.3i |
| 2h' | 0.2 | 0.4 | 19.1 |
| TS2h' | 16.2 | 16.9 | 489.8i |
| 3h' | 8.8 | 10.2 | 36.2 |
| 1j' | 0.0 | 0.0 | 17.45 |
| TS1j' | 2.4 | 2.5 | 42.1i |
| 2j' | 0.2 | 0.5 | 16.5 |
| TS2j' | 11.8 | 12.6 | 445.9i |
| 3j' | 2.4 | 4.0 | 34.9 |
| 1j" | 0.0 | 0.0 | 17.5 |
| TS1j" | 2.2 | 2.3 | 41.3i |
| 2j" | 0.3 | 0.6 | 11.5 |
| TS2j" | 13.4 | 14.1 | 463.8i |
| 3j" | 4.9 | 6.2 | 35.7 |
aUB3LYP/6-31G(d) geometry optimized. bFrom (a) with unscaled zero-point vibrational energy (ZPVE) corrections. cLow or imaginary frequencies (cm−1).