Assessment of the performance of four dispersion-corrected DFT methods using optoelectronic properties and binding energies of organic monomer/fullerene pairs

In this study, we employ ωB97x-D, B97-D3, B3LYP-D3, and PBE1PBE-D3 and assess their accuracy by computing binding energies and electronic parameters (such as HOMO and LUMO eigenvalues) of the various (promising) molecular pairings of organic monomers and fullerenes. In addition, we employ time dependent DFT (TD-DFT) to determine optical properties of monomers such as their maximum absorption wavelengths and compare them with the experimental findings. Our results show that B97-D3 and B3LYP-D3 methods give the largest binding energies relative to the other D-DFT methods and they yield (relative to experimental values) the most accurate electronic and absorption results.Graphical abstract
Source: Computational and Theoretical Chemistry - Category: Chemistry Source Type: research