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Re^4: The best dft method for TDDFT of C=O containing compounds

Thomas Pijper

I think you're right. Judging from the structure, it will probably exist predominantly as 4-hydroxyquinazoline.

Kind regards,

On Tue Apr 1 '14 0:37am, sanya wrote
>>I have calculated quinozolin-4-one by TDDFT/B3LYP1(PBE0)/6-31G(d,p).

>Can you attach *.xyz file? anyway, I could not find any spectral data for this compound (which is rather strange, if it is stable).

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