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|Title:||Excited state geometries and vertical emission energies of solvated dyes for DSSC: a PCM/TD-DFT benchmark study||Authors:||Bernini, Caterina
|Issue Date:||2014||Project:||None||Journal:||JOURNAL OF CHEMICAL THEORY AND COMPUTATION||Abstract:||
The ability of Time-Dependent Density FunctionalTheory (TD-DFT) to provide excited state geometries andreproduce emission energies of organic D-π-A dyes designed forDSSC applications is evaluated. The performance of six functionals(CAM-B3LYP, MPW1K, ωB97X-D, LC-BLYP, LC-ωPBE, andM06-HF) in combination with three basis sets (cc-pVDZ,6-31+G(d,p), and 6-311+G(2d,p)) has been analyzed. Solventeffects have been taken into account by means of a PolarizableContinuum Model in both LR and SS formalisms. Our LR-PCM/TD-DFT results show that accurate emission energies areobtained only when solvent effects are included in the computationof excited state geometries and when a range separated hybridfunctional is used. Vertical emission energies are reproduced with a mean absolute error of at most 0.2 eV. The accuracy is furtherimproved using the SS-PCM formalism.
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