Table 4 The computed energy and activation barriers for TS1, TS2 obtained at B3LYP/6-311++g(d, p) level of theory for the formation of product according to Figs. 4 and 5
Species | Energy (Ha) | Relative energy (Ha) | Relative energy (kcal/mol) |
|---|---|---|---|
Reactant 1 | −533.1227263 | 0 | 0.00 |
TS1 | −532.8979985 | 0.22472785 | 141.02 |
Product 1 | −533.1261536 | −0.00342728 | −2.15 |
Reactant 2 | −533.1150498 | 0 | 0.00 |
TS2 | −532.9009546 | 0.214095141 | 134.35 |
Product 2 | −533.1261536 | −0.011103859 | −6.97 |