ArticleRSC advances2022
Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study.
Article in RSC advances, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Assessment of Double-Hybrid Functionals for the Vertical Excitation Energies of Porphyrins.Molecules (Basel, Switzerland) · 2026Article
- Thermodynamically guided kilogram-scale precipitation of copper iodide clusters for efficient solution-processed light-emitting diodes.Science advances · 2026Article
- Internal conversion dominates the excited state dynamics and fluorescence efficiency of mono-substituted TPE-BODIPY dyes.Scientific reports · 2026Article
- Spin-scaled double hybrids with long-range correction solve the TD-DFT overestimation problem in BODIPY dyes: benchmarking and experimental validation.RSC advances · 2025Article
- Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-Based BODIPY Photosensitizer.Journal of computational chemistry · 2025Article
- The Best Models of Bodipy's Electronic Excited State: Comparing Predictions from Various DFT Functionals with Measurements from Femtosecond Stimulated Raman Spectroscopy.The journal of physical chemistry. A · 2023Article
- Computational Analysis of the Behavior of BODIPY Decorated Monofunctional Platinum(II) Complexes in the Dark and under Light Irradiation.The journal of physical chemistry. A · 2022Article
- Probing the Reactions of Thiourea (CHACS omega · 2022Article
Corrections and comments
- Erratum issued
Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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 dispersion-corrected, spin-component-scaled, double-hybrid (DSD) functionals DSD-BLYP and DSD-PBEP86 were found to have the smallest MAE values of 0.083 eV and 0.106 eV, respectively, which is close to the range of average errors found in the more expensive coupled-cluster methods. Moreover, DSD-BLYP and DSD-PBEP86 functionals show excellent consistency and quality of results (standard deviation = 0.048 eV and 0.069 eV respectively). However, the range separated hybrid (RSH) and the range separated double hybrid (RSDH) functionals were found to provide the best predictability (linear determination coefficient
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Registered trials
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