Table 3 Energy barriers (\(\Delta {E^ \ne }\)) in Kcal mol− 1 for the transition States involved in the reactions of I species.
Species | \(\Delta {E^ \ne }\) | Species | \(\Delta {E^ \ne }\) | Species | \(\Delta {E^ \ne }\) |
|---|---|---|---|---|---|
TS8 | -3.21 | TS17b | 1.40 | TS21 | -2.53 |
TS9 | -1.82 | TS18a | 41.57 | TS22 | 31.47 |
TS10 | 31.83 | TS18b | -2.33 | TS23 | -1.60 |
TS11 | -1.89 | TS18c | 30.76 | TS24- | 29.22 |
TS12 | 32.33 | TS18d | -1.59 | TS25 | -0.17 |
TS13 | -3.93 | TS18e | 30.11 | TS26 | 28.79 |
TS14 | 33.58 | TS18f | -2.19 | TS27 | -4.25 |
TS15 | -3.23 | TS18g | 29.81 | TS28 | 33.46 |
TS16 | 33.34 | TS19 | -0.82 | ||
TS17 | 36.93 | TS20 | 28.48 |
