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

Autor: Viki Kumar Prasad, M. Hossein Khalilian, Alberto Otero-de-la-Roza, Gino A. DiLabio
Jazyk: angličtina
Rok vydání: 2021
Předmět:
Zdroj: Scientific Data, Vol 8, Iss 1, Pp 1-8 (2021)
Druh dokumentu: article
ISSN: 2052-4463
DOI: 10.1038/s41597-021-01088-2
Popis: Measurement(s) bond separation energies Technology Type(s) ab initio quantum chemistry computational method Factor Type(s) existing or hypothetical model structure Machine-accessible metadata file describing the reported data: https://doi.org/10.6084/m9.figshare.16680787
Databáze: Directory of Open Access Journals