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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2023
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| Materias: | |
| 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 |