Dataset

H_nature_2022


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Species content of dataset


Name :
H_nature_2022
Authors :
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
Description :
Over 300,000 configurations in an expanded dataset of 19 hydrogen combustion reaction channels. Intrinsic reaction coordinate calculations (IRC) are combined with ab initio simulations (AIMD) and normal mode displacement (NM) calculations.
DOI :
https://doi.org/10.60732/ebb9ca58 https://commons.datacite.org/doi.org/10.60732/ebb9ca58
Cite As :
Guan, X., Das, A., Stein, C. J., Heidar-Zadeh, F., Bertels, L., Liu, M., Haghighatlari, M., Li, J., Zhang, O., Hao, H., Leven, I., Head-Gordon, M., and Head-Gordon, T. "H nature 2022." ColabFit, 2023. https://doi.org/10.60732/ebb9ca58.
ColabFit ID :
DS_lvixye0ynk1o_0
Extended ID :
H_nature_2022__Guan-Das-Stein-Heidar-Zadeh-Bertels-Liu-Haghighatlari-Li-Zhang-Hao-Leven-Head-Gordon-Head-Gordon__DS_lvixye0ynk1o_0
Date Added :
2023-02-22
License :
CC-BY-4.0
Downloads :
57
Num. Configurations :
315,943
Num. Atoms :
1,399,037
Calculated Property Types :
atomic_forces energy
Elements :
H (47.2%) O (52.8%)
Methods :
DFT-ωB97X-V
Software :
Q-Chem
Publication Link :
https://doi.org/10.1038/s41597-022-01330-5
Data Source Link :
https://doi.org/10.6084/m9.figshare.19601689.v3
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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