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

Alisher
ealisherg@rambler.ru


I attached input file.



On Tue Apr 1 '14 0:37am, sanya wrote
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>>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).

This message contains the 3 kb attachment
[ i631gdp-tddft.inp ] UV spectrum

[ This message was edited on Tue Apr 1 '14 at 1:44pm by the author ]


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