Research Article
Tautomerism in 11-Hydroxyaklavinone: A DFT Study
Table 4
G° and relative G° (kJ/mol) values of the structures considered.
| Structure | RB3LYP/6–31G(d) | RB3LYP/6–31G(d,p) | | Rel | | Rel |
| A1 | −4009341.81 | 82.77 | −4009474.40 | 84.60 | A2 | −4009405.41 | 19.17 | −4009539.59 | 19.41 | A3 | −4009424.58 | 0 | −4009559.00 | 0 | A4 | −4009395.43 | 29.15 | −4009529.11 | 29.89 | A5 | −4009392.24 | 32.34 | −4009524.75 | 34.25 | A6 | −4009407.42 | 17.16 | −4009541.43 | 17.57 |
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