Dataset for "Revealing Excited-State Electrochemical Reaction Pathways at Solid Electrolyte Interphases by Ab Initio Nonadiabatic Molecular Dynamics"

This dataset contains the raw data associated with the manuscript “Revealing Excited-State Electrochemical Reaction Pathways at Solid Electrolyte Interphases by Ab Initio Nonadiabatic Molecular Dynamics”. The dataset includes Ehrenfest molecular dynamics simulation data for electron injection into Li-coordinated ethylene carbonate (EC) complexes with different initial electronic excitations, together with the NO₂ spin-dynamics test case. The files are organized by simulation system and initial excitation state, and a README file describes the directory structure and the correspondence between the data and the manuscript figures.Version 1.1: Added a ZIP archive containing the NEB calculation files.