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(a) EI mass spectrum calculated by QCEIMS and experimental EI mass spectrum of 3,6-dichloro-1,8-dibromo-carbazole. Reproduced from Ref. [110]. Copyright 2021 American Chemical Society. (b) calculated spectrum and 40 eV literature spectrum of the most populated caffeine protomer at 600 K, single collision at 100 eV in the laboratory frame. Reprinted from Ref. [111]. Copyright 2021 American Chemical Society.
