BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds

We present an extensive and diverse dataset of bond separation energies associated with the homolytic cleavage of covalently bonded molecules (A-B) into their corresponding radical fragments (A(.) and B(.)). Our dataset contains two different classifications of model structures referred to as “Exi...

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Detalles Bibliográficos
Autores principales: Prasad, Viki Kumar, Khalilian, M. Hossein, Otero-de-la-Roza, Alberto, DiLabio, Gino A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8611007/
https://www.ncbi.nlm.nih.gov/pubmed/34815431
http://dx.doi.org/10.1038/s41597-021-01088-2

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8611007/
https://www.ncbi.nlm.nih.gov/pubmed/34815431
http://dx.doi.org/10.1038/s41597-021-01088-2

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