Data for Reaction Exploration Reveals Strong Kinetic Filtering in Li-Ion Battery Electrolyte Degradation

All TSs and IRC trajectories are available. The compressed archive file, favorable.zip, includes all the reactions reported in "Reaction Exploration Reveals Strong Kinetic Filtering in Li-Ion Battery Electrolyte Degradation". The files in the favorable folder are named as X_Y-IRC.xyz and X_Y-TS.xyz, where X and Y refer to the node name in this paper. Another compressed archive file, unfavorable.zip, provides the kinetically unfavorable reactions for this study. Note that all the TS and IRC calculations were performed at wB97X-D3/def2-TZVPP level of theory by ORCA package.