Dataset

H_nature_2022


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Name :
H_nature_2022
Extended ID :
H_nature_2022__Guan-Das-Stein-Heidar-Zadeh-Bertels-Liu-Haghighatlari-Li-Zhang-Hao-Leven-Head-Gordon-Head-Gordon__DS_lvixye0ynk1o_0
ColabFit ID :
DS_lvixye0ynk1o_0
Files :
colabfitspec.json
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.
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
DOI :
10.60732/ebb9ca58 https://commons.datacite.org/doi.org/10.60732/ebb9ca58 https://doi.datacite.org/dois/10.60732%2Febb9ca58 https://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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
315,943
Num. Atoms :
1,399,037
Downloads :
56
Calculated Property Types :
atomic_forces cauchy_stress 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
Configuration Sets by Name :
Configuration Sets by ID :
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