Table 3.
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 |