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...

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Detalles Bibliográficos
Autores principales: St. John, Peter C., Guan, Yanfei, Kim, Yeonjoon, Etz, Brian D., Kim, Seonah, Paton, Robert S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Data Descriptor
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

Internet

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

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