| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9591363 | Journal of Molecular Structure: THEOCHEM | 2005 | 9 Pages |
Abstract
All rate constants (kr), activation electronic energies (ÎE#), enthalpies (ÎH#) and Gibbs free energies (ÎG#) for 1â2 tautomerizations, are calculated at HF, DFT (B3LYP) and MP2 levels of theory, using 6-31G* standard basis set.
Related Topics
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Physical and Theoretical Chemistry
Authors
M.Z. Kassaee, S. Arshadi, N. Ahmadi-Taheri,