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QM barriers (kcal/mol, including correction for zero-point energy) to hydrogen abstraction and C2 aromatic carbon oxidation in the doublet and quartet spin states at the B3LYP/LACVP** and B3LYP/BSI levels of theory
| Hydrogen abstraction | Aromatic carbon oxidation | |||
| LACVP** | BSI | LACVP** | BSI | |
| Quartet | 12.4 | 11.1 | 17.2 | 15.9 |
| Doublet | 12.0 | 9.8 | 15.3 | 14.2 |
