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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2021
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| Materias: | |
| 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 |