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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 2.

Figure 2

Fully anharmonic IR, Raman, VCD and ROA spectra of (R)-methyloxirane compared to their experimental counterparts measured in low-temperature Ar Matrix (IR, VCD76) or gas phase (Raman, ROA79). Vibrational wavenumbers have been computed at the “cheapCC”/B3LYP level55 in conjunction with B3LYP intensities. B3LYP computations have been performed with the SNSD and aug-cc-pVTZ (AVTZ) basis sets. All spectra have been convoluted by means of Lorentzian distribution functions with FWHM of 2 cm–1. 36