Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules

We present two open-source datasets that provide time-dependent density-functional tight-binding (TD-DFTB) electronic excitation spectra of organic molecules. These datasets represent predictions of UV-vis absorption spectra performed on optimized geometries of the molecules in their electronic grou...

Descripción completa

Detalles Bibliográficos
Autores principales: Lupo Pasini, Massimiliano, Mehta, Kshitij, Yoo, Pilsun, Irle, Stephan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10442335/
https://www.ncbi.nlm.nih.gov/pubmed/37604820
http://dx.doi.org/10.1038/s41597-023-02408-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10442335/
https://www.ncbi.nlm.nih.gov/pubmed/37604820
http://dx.doi.org/10.1038/s41597-023-02408-4

Ejemplares similares