S0 barriers (kcal mol−1) calculated with pyGSM (FOMO-CASCI(6/5)/6-31G) using a minimum number of 20 images between all possible pairs of S0 stationary points. When a number is not given, it indicates that the path connecting two species contains a notable intermediate.
| FROM | TO | |||||||
|---|---|---|---|---|---|---|---|---|
| Benzene | Benzvalene | Carbene | Prefulvene | trans-Benzene | H-Transfer | Fulvene | Dewar Benzene | |
| Benzene | — | Prefulvene | Prefulvene | 154.8 | 122.3 | 114.7 | H-Transfer | trans-Benzene |
| Benzvalene | Prefulvene | — | 16.3 | 18.7 | Benzene | Benzene | Carbene | 46.4 |
| Carbene | Prefulvene | 1.7 | — | 7.0 | Benzene | Benzene | 14.9 | 24.2 |
| Prefulvene | 17.7 | 1.4 | 4.3 | — | 16.5 | Carbene | Carbene | 13.3 |
| trans-Benzene | 1.2 | Benzene | Benzene | 32.7 | — | Benzene | H-Transfer | 19.7 |
| H-Transfer | 12.5 | Benzene | Benzene | Carbene | Benzene | — | 29.8 | Benzene |
| Fulvene | H-Transfer | Carbene | 102.2 | Carbene | H-Transfer | 84.9 | — | 93.9 |
| Dewar benzene | trans-Benzene | 65.6 | 58.0 | 49.8 | 40.1 | Benzene | 40.3 | — |