Table 8.
Step | ΔHf † | Change‡ | Transition state | ΔHf † | Change‡ | Barrier Height | Change‡ |
---|---|---|---|---|---|---|---|
1 | 0.00 | 1 → 2 | +18.42 | +0.49 | 18.42 | +0.49 | |
2 | +2.48 | +5.02 | 2 → 3 | +20.35 | +2.77 | 17.87 | −2.25 |
3 | −1.19 | +3.64 | 1 → 3 | +39.40 | +3.54 | 39.40 | +3.54 |
4 | +5.59 | +1.30 | 4 → 5 | +14.39 | +0.41 | 8.79 | −0.89 |
5 | +1.59 | −3.01 | 5 → 6 | +24.35 | +3.99 | 22.76 | +7.00 |
6 | −2.51 | +3.19 |
† ΔHf relative to that of step 1.
‡Changes are relative to the un-mutated system