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,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
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.