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

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

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Bibliographic Details
Main Authors: Viki Kumar Prasad, M. Hossein Khalilian, Alberto Otero-de-la-Roza, Gino A. DiLabio
Format: article
Language:EN
Published: Nature Portfolio 2021
Subjects:
Q
Online Access:https://doaj.org/article/b91470d7c36b45c3b7cd7248e14e047a
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