The tddft excitation energies of the bodipys; the dft and tddft challenge continues

HIGHLIGHTS

• who: Adrien Schlachter et al. from the Département de Chimie, Université de Sherbrooke, Boulde l'Université, CNRS, Dijon, France have published the article: The TDDFT Excitation Energies of the BODIPYs; The DFT and TDDFT Challenge Continues, in the Journal: Molecules 2021, 26, 1780. of /2021/
• what: This work proposes a revisit where new basis sets and computational methods are applied to find the best combination to provide a better agreement between computations and experiments. Figure 1 depicts the structure of the BODIPY core and its classical numbering scheme, for the purpose of this paper . . .
  

   

  

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