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Name H_nature_2022
Extended ID H_nature_2022_GuanDasSteinHeidar-ZadehBertelsLiuHaghighatlariLiZhangHaoLevenHead-GordonHead-Gordon__DS_lvixye0ynk1o_0
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

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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements H (45.64%)
O (54.36%)
Number of Data Objects 350,121
Number of Configurations 350,121
Number of Atoms 1,513,654
Configuration Sets by Name IRC_H_nature_2022 — Intrinsic reaction coordinate configurations from H_nature_2022
AIMD_H_nature_2022 — ab initio configurations from H_nature_2022
NM_H_nature_2022 — Normal mode displacement configurations from H_nature_2022
Configuration Sets by ID CS_85kaxp2fv9du_0
Data Objects Too many to display
ColabFit ID DS_lvixye0ynk1o_0
Files colabfitspec.json

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