Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



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

Thomas Pijper
thomaspijper@hotmail.com


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


Kind regards,
Thom






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).


[ Previous ] [ Next ] [ Index ]           Tue Apr 1 '14 12:11pm
[ Reply ] [ Edit ] [ Delete ]           This message read 455 times