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The excitation energies of 13 BODIPY dye sensitizers are benchmarked by means of TD-DFT, using 36 functionals. Spin-component-scaled double-hybrid (DSD) functionals are found to show the best performance.

rsc advances

Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study