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. 2021 Apr 29;12(21):7294–7307. doi: 10.1039/d1sc00775k

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