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Harmonic and fully anharmonic VCD spectra of (R)-methyloxirane in the 800–940 cm–1 range compared to experiment.76 Harmonic wavenumbers have been computed at the “cheapCC” level55 and combined with anharmonic corrections at the B3LYP/SNSD level. VCD harmonic and anharmonic intensities are computed at B3LYP/SNSD level. All spectra have been convoluted by means of Lorentzian distribution functions with FWHM of 2 cm–1.
