This archive contains the data of spectra calculations with QCxMS2 for the respective publication. Each directory contains the input coordinates in.xyz, the experimental data exp.csv,QCxMS2 computed spectra at different levels of theory with default settings and rounded to integer m/z values: -GFN2-xTB energies on geometries: gfn2_gfn2_qcxms2.csv -wB97X-3c energies on GFN2-xTB geometries: wb97x3c_gfn2_qcxms2.csv -wB97X-3c energies on wB97X-3c geometries: wb97x3c_wb97x3c_qcxms2.csv and QCxMS computed spectra with GFN2-xTB rounded to integer m/z values: gfn2_qcxms.csv