Accurate GW frontier orbital energies of 134 kilo molecules
Abstract 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...
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| Hlavní autoři: | , , , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
Nature Portfolio
2023-09-01
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| Edice: | Scientific Data |
| On-line přístup: | https://doi.org/10.1038/s41597-023-02486-4 |
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