Please use the corrected .npz file for reaction 12 12a_irc_d_corr.npz and 12a_irc_q_corr.npz
Use the link for citation https://doi.org/10.34974/0jr1-pb24 and cite as
@misc{https://doi.org/10.34974/0jr1-pb24,
doi = {10.34974/0JR1-PB24},
url = {https://github.com/THGLab/H2COMBUSTION_DATA},
author = {Das, Akshaya and Stein, Christopher J. and Heidar-Zadeh, Farnaz and Bertels, Luke and Liu, Meili and Guan, Xingyi and Haghighatlari, Mojtaba and Li, Jie and Zhang, Oufan and Hao, Hongxia and Leven, Itai and Head-Gordon, Martin and Head-Gordon, Teresa},
keywords = {hydrogen combustion reactions, Normal Mode simulation, AIMD simulations, IRC simulations, deep learning},
language = {en},
title = {A Benchmark Data Set for Hydrogen Combustion},
publisher = {Molecular Sciences Software Institute},
year = {2021}
}