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

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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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:
Science
Q
Online Access:https://doaj.org/article/b91470d7c36b45c3b7cd7248e14e047a
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spelling oai:doaj.org-article:b91470d7c36b45c3b7cd7248e14e047a2021-11-28T12:24:11ZBSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds10.1038/s41597-021-01088-22052-4463https://doaj.org/article/b91470d7c36b45c3b7cd7248e14e047a2021-11-01T00:00:00Zhttps://doi.org/10.1038/s41597-021-01088-2https://doaj.org/toc/2052-4463Measurement(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.16680787Viki Kumar PrasadM. Hossein KhalilianAlberto Otero-de-la-RozaGino A. DiLabioNature PortfolioarticleScienceQENScientific Data, Vol 8, Iss 1, Pp 1-8 (2021)
institution DOAJ
collection DOAJ
language EN
topic Science
Q
spellingShingle Science
Q
Viki Kumar Prasad
M. Hossein Khalilian
Alberto Otero-de-la-Roza
Gino A. DiLabio
BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds
description 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
format article
author Viki Kumar Prasad
M. Hossein Khalilian
Alberto Otero-de-la-Roza
Gino A. DiLabio
author_facet Viki Kumar Prasad
M. Hossein Khalilian
Alberto Otero-de-la-Roza
Gino A. DiLabio
author_sort Viki Kumar Prasad
title BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds
title_short BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds
title_full BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds
title_fullStr BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds
title_full_unstemmed BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds
title_sort bse49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds
publisher Nature Portfolio
publishDate 2021
url https://doaj.org/article/b91470d7c36b45c3b7cd7248e14e047a
work_keys_str_mv AT vikikumarprasad bse49adiversehighqualitybenchmarkdatasetofseparationenergiesofchemicalbonds
AT mhosseinkhalilian bse49adiversehighqualitybenchmarkdatasetofseparationenergiesofchemicalbonds
AT albertooterodelaroza bse49adiversehighqualitybenchmarkdatasetofseparationenergiesofchemicalbonds
AT ginoadilabio bse49adiversehighqualitybenchmarkdatasetofseparationenergiesofchemicalbonds
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