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. Author manuscript; available in PMC: 2017 Sep 25.
Published in final edited form as: J Phys Chem A. 2015 Dec 1;119(49):11862–11874. doi: 10.1021/acs.jpca.5b10067

Figure 4.

Figure 4

Harmonic and fully anharmonic ROA spectra of (R)-methyloxirane compared to its experimental counterpart (in the gas phase79). Harmonic wavenumbers have been computed at the “cheapCC” level55 and combined with anharmonic corrections at the B3LYP/SNSD level. ROA harmonic and anharmonic intensities are computed at B3LYP/SNSD level. Theoretical spectra have been convoluted by means of Lorentzian distribution functions with FWHM of 2 cm–1 (upper panel) and of 40 cm–1 (lower panel).