Table 2.
The total zero-point energy (a.u.) of 2-HPY, T.S. and 2-PY forms and activation energies (kJ/mol) of 2-HPY and 2-PY tautomers using different functionals with 6-311++G** and aug-cc-pvdz basis sets.
| Functional | Basis Set | 2-HPY | T.S. | 2-PY |
|---|---|---|---|---|
| B3LYP | 6-311++G** | −323.5205 | −323.4665 | −323.5218 |
| Activ. Energy | 135.544 | 138.080 | ||
| aug-cc-pvdz | 323.4725 | −323.4195 | −323.4727 | |
| Activ. Energy | 133.032 | 133.536 | ||
| CAM-B3LYP | 6-311++G** | −323.3592 | −323.3034 | −323.3595 |
| Activ. Energy | 140.06 | 140.812 | ||
| aug-cc-pvdz | −323.3102 | −323.2555 | −323.3094 | |
| Activ. Energy | 137.3 | 135.292 | ||
| ωB97XD | 6-311++G** | −323.4021 | −323.3469 | −323.4031 |
| Activ. Energy | 138.556 | 141.064 | ||
| aug-cc-pvdz | −323.3591 | −323.3049 | −323.3590 | |
| Activ. Energy | 136.044 | 135.792 | ||
| M062X | 6-311++G** | −323.3834 | −323.3258 | −323.3810 |
| Activ. Energy | 144.58 | 138.556 | ||
| aug-cc-pvdz | −323.3480 | −323.2916 | −323.3446 | |
| Activ. Energy | 141.568 | 133.032 |