Table 2 Enthalpies (∆H) and free energies (∆G), barrier energies \(\left( {{\text{E}}^{\text{f}}_{\text{a}} ,{\text{E}}^{\text{b}}_{\text{a}} } \right)\), relative energies (∆E) computed at 298 K of the stationary points involved in the studied 13DC reaction using B3LYP/6-311 ++G** level of theory
Product | ∆H | ∆G | \({\text{E}}^{\text{f}}_{\text{a}}\) | \({\text{E}}^{\text{b}}_{\text{a}}\) | ∆E |
|---|---|---|---|---|---|
kJ/mole | |||||
 4 | −273.437 | −59.468 | −72.328 | −182.020 | 3.789 |
 5 | −274.012 | −60.043 | −65.549 | −173.141 | 0 |