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Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules
The stabilities of radicals play a central role in determining the thermodynamics and kinetics of many reactions in organic chemistry. In this data descriptor, we provide consistent and validated quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shel...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7374734/ https://www.ncbi.nlm.nih.gov/pubmed/32694541 http://dx.doi.org/10.1038/s41597-020-00588-x |