AIMD Simulation Data and MATLAB Scripts for Mode-Selective Excitation of Isolated Nitromethane

This dataset contains ab initio molecular dynamics (AIMD) simulation data and post-processing MATLAB scripts for mode-selective excitation from m2 to m15. The repository includes atomic coordinate files, mass-weighted atomic velocity files under excited and unexcited states, quantum chemical results (harmonic frequencies, normal mode eigenvector matrix, and atomic mass information), as well as MATLAB codes for kinetic energy calculation and spectral energy density (SED) analysis. All data are archived in three compressed packages: Coordinate.zip, Velocity.zip, and Scripts.zip. This dataset is temporarily restricted for peer review only and will be publicly available after manuscript acceptance.