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The 70 eV mass spectra of anisole calculated with QCEIMS. (left) The in silico spectrum calculated with the OM2 semiempirical function, while (right) shows the GFN1-xTB Hamiltonian. Both algorithms underestimate the peak at m/z 78 and overestimate the peak at m/z 93. This leads to a similarity score of 569 for OM2 and a somewhat higher match score of 660 for the new GFN1-xTB method. Further methodic improvements have to be made to increase the quality of the simulated spectra.
