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Electronic structure data at ground and excited state of the structural and opto-electronic properties of organic photovoltaic materials
This work presents data coming from electronic structure calculations at the Density Functional Theory level, performed in a series of organic photovoltaic materials. The data represents the Cartesian coordinates of such molecular systems at the lowest energy geometry and at the first excited state....
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8039554/ https://www.ncbi.nlm.nih.gov/pubmed/33850983 http://dx.doi.org/10.1016/j.dib.2021.106952 |