A benchmark dataset for Hydrogen Combustion

Xingyi Guan; Akshaya Das; Christopher J. Stein; Farnaz Heidar-Zadeh; Luke Bertels; Meili Liu; Mojtaba Haghighatlari; Jie Li; Oufan Zhang; Hongxia Hao; Itai Leven; Martin Head-Gordon; Teresa Head-Gordon

doi:10.1038/s41597-022-01330-5

Scientific Data (May 2022)

A benchmark dataset for Hydrogen Combustion

Xingyi Guan,
Akshaya Das,
Christopher J. Stein,
Farnaz Heidar-Zadeh,
Luke Bertels,
Meili Liu,
Mojtaba Haghighatlari,
Jie Li,
Oufan Zhang,
Hongxia Hao,
Itai Leven,
Martin Head-Gordon,
Teresa Head-Gordon

Affiliations

Xingyi Guan: Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California
Akshaya Das: Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California
Christopher J. Stein: Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California
Farnaz Heidar-Zadeh: Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California
Luke Bertels: Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California
Meili Liu: Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California
Mojtaba Haghighatlari: Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California
Jie Li: Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California
Oufan Zhang: Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California
Hongxia Hao: Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California
Itai Leven: Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California
Martin Head-Gordon: Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California
Teresa Head-Gordon: Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California

DOI: https://doi.org/10.1038/s41597-022-01330-5
Journal volume & issue: Vol. 9, no. 1
pp. 1 – 7

Abstract

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Measurement(s) ab initio energies and forces of hydrogen combustion Technology Type(s) density functional theory • ab initio molecular dynamics • normal modes Factor Type(s) cartesian coordinates

Published in Scientific Data

ISSN: 2052-4463 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/sdata/

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