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Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study
The vertical excitation energies of 13 BODIPY based dye sensitizers are benchmarked by means of TD-DFT, using 36 functionals from different DFT rungs. Most TD-DFT results were found to overestimate the excitation energies, and show mean absolute error (MAE) values in the range 0.2–0.5 eV. The disper...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8978916/ https://www.ncbi.nlm.nih.gov/pubmed/35425182 http://dx.doi.org/10.1039/d1ra08795a |