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For the CH3CHOO Criegee intermediates (ethanal-oxide) and analogous anions,we obtain heats of formations and electron affinities at CCSDT(Q)/CBS level oftheory by means of the high-level W3-F12 thermochemical protocol. The electronaffinities amount to 0.20 eV and 0.35 eV for the cis and trans isomer,respectively. Neutral cis and trans isomers are separated by 14.1 kJ/mol, theanions are almost isoenergetic (0.4 kJ/mol separation). Harmonic vibrationalfrequencies are presented at CCSD(T)/aug'-cc-pVTZ level of theory. Since thesynthesis of these species in gas-phase experiments might be possible in thenear future, we include a predicted photoelectron spectrum.

The CH3CHOO `Criegee Intermediate' and its anion: Isomers, Infrared spectra, and W3-F12 energetics