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Re^2: How to calculate T1-S0 energy for phosphorescence emission

Fumihito Mohri
qzg00677@nifty.com


Dear Sanya
Thank you for your detailed comment.
>Finally, DFT, even with hybrid functionals, frequently underestimates
>the excitation energies (either triplet or singlet).
 I see.  This is a matter that I first know.
>Within DFT, your E(B) is underestimated, while E(A) and E(C) seem to
>be better due to compensation of errors.
This is a very helpful comment. Many Thanks!

Best regards,
Fumihito Mohri


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