Table 1 Zero point energy (ZPE), electronic energy (E), enthalpy (H) and free energies (G), total energy (E + ZPE) computed at 298 K of the stationary points involved in the studied 13DC reaction using B3LYP/6-311 ++G** level of theory
Structure | ZPE | E | H | G | Et |
|---|---|---|---|---|---|
au | |||||
 2 | 0.05058 | −170.88289 | −170.82720 | −170.85818 | −170.83231 |
 3 | 0.12172 | −928.57717 | −928.44370 | −928.49390 | −928.45545 |
 3D | 0.11855 | −928.49839 | −928.36910 | −928.41635 | −928.37984 |
 TS1 | 0.17372 | −1099.43404 | −1099.24270 | −1099.30732 | −1099.26032 |
 TS2 | 0.17355 | −1099.43868 | −1099.24740 | −1099.31274 | −1099.26513 |
 4 | 0.17903 | −1099.50842 | −1099.30020 | −1099.37243 | −1099.32939 |
 5 | 0.17858 | −1099.50940 | −1099.31520 | −1099.37487 | −1099.33082 |