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Mean unsigned error (kcal/mole) of ΔHrxn and ΔH‡ calculated with B3LYP and B3LYP-LOC
| ΔHrxn | ΔH‡ | |||
|---|---|---|---|---|
| reaction type | B3LYP | B3LYP-LOC | B3LYP | B3LYP-LOC |
| cycloaddition | 14.6 | 0.8 | 7.1 | 0.9 |
| electrocyclic | 3.6 | 0.7 | 0.6 | 1.7 |
| dipolar cycloaddition | 8.9 | 1.3 | 3.8 | 1.0 |
| SN2 | 1.5 | 2.0 | 1.5 | 1.4 |
| carbon radical | 4.3 | 0.9 | 1.9 | 0.8 |
| hydrogen radical | 2.3 | 1.0 | 4.3 | 1.3 |
| cycloreversion(x) | n/a | n/a | 4.6 | 2.0 |
| sigmatropic shift(xi) | n/a | n/a | 0.8 | 1.2 |
| all reaction types | 6.1 | 1.1 | 3.3 | 1.1 |
