Accurate GW frontier orbital energies of 134 kilo molecules

HOMO and LUMO energies are critical molecular properties that typically require high accuracy computations for practical applicability. Until now, a comprehensive dataset containing sufficiently accurate HOMO and LUMO energies has been unavailable. In this study, we introduce a new dataset of HOMO/L...

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Detalles Bibliográficos
Autores principales: Fediai, Artem, Reiser, Patrick, Peña, Jorge Enrique Olivares, Friederich, Pascal, Wenzel, Wolfgang
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/PMC10480222/
https://www.ncbi.nlm.nih.gov/pubmed/37669957
http://dx.doi.org/10.1038/s41597-023-02486-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10480222/
https://www.ncbi.nlm.nih.gov/pubmed/37669957
http://dx.doi.org/10.1038/s41597-023-02486-4

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