TD-DFT of Dipyrrolonaphthyridinedione (DPND) Annihilators
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https://zenodo.org/record/10914392
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Molecular geometry of the first excited triplet (T1) and singlet (S1) state energies of DPND derivatives 1-6 were modelled using the quantum chemistry software Gaussian. Density functional theory (DFT) geometry optimization was performed using the B3LYP/6-31G(d) functional/basis set in a vacuum. The T1 and S1 energies were obtained by employing time dependent DFT calculations with the same functional/basis set.
创建时间：
2024-07-21
