Research Article
Tautomerism in 11-Hydroxyaklavinone: A DFT Study
Table 5
G° and values (kJ/mol) of the structures considered (RB3LYP/6–31G(d)).
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| A1→A2 | −4009341.81 | −4009405.41 | −63.6 | A1→A3 | −4009341.81 | −4009424.58 | −82.77 | A1→A4 | −4009341.81 | −4009395.43 | −53.62 | A1→A5 | −4009341.81 | −4009392.24 | −50.43 | A2→A4 | −4009405.41 | −4009395.43 | 9.98 | A3→A4 | −4009424.58 | −4009395.43 | 29.15 | A5→A6 | −4009392.24 | −4009407.42 | −15.18 |
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