Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study
Qabas Alkhatib, Wissam Helal, Ali Marashdeh
Abstract
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.
Topics & Concepts
Benchmark (surveying)Component (thermodynamics)Excited stateBODIPYSpin (aerodynamics)Materials scienceChemistryPhysicsAtomic physicsQuantum mechanicsFluorescenceThermodynamicsGeodesyGeographyLuminescence and Fluorescent MaterialsNanoplatforms for cancer theranosticsPhotochromic and Fluorescence Chemistry