Research Article
A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications
Table 10
Absorption wavelength, highest oscillator strength, main transitions (in %), and light harvesting efficiencies of PEPH and PPEH computed at CAM-B3LYP/def2-tzvpp and B97-XD/def2-tzvpp levels of theory.
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Eabs ⟶ excitation energies (in eV), ⟶ wavelengths (in nm), ƒ ⟶ oscillator strengths, MO ⟶ molecular orbital coefficients, H ⟶ HOMO, L ⟶ LUMO, LHE ⟶ light harvesting efficiencies. |