Electronic structure data at ground and excited state of the geometries of organic photovoltaic materials.

The data show a collection of electronic structure properties of a series of 33 OPV materials with potential to be implemented as a component in a solar cell device. The data was obtained considering ground state geometries (lowest energy geometries), and also excited states at the Density Functional Theory (DFT) level by using the PBE/def2-TZVP methodology. Such data is directly related to the research papers: “The role of photoisomerization in the opto-electronic properties of organic photovoltaic materials: A DFT study” [1]. [1] C. Delesma, C. Amador-Bedolla, M. Robles, J. Muñiz, Photoisomerization and its effect in the opto-electronic properties of organic photovoltaic materials: A quantum chemistry study, Journal of Photochemistry and Photobiology A: Chemistry (2021) 409, 113155.