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. Author manuscript; available in PMC: 2019 Apr 26.
Published in final edited form as: J Chem Theory Comput. 2013 Aug 27;9(9):4097–4115. doi: 10.1021/ct400450k

Figure 7.

Figure 7

S3 ← S0 electronic circular dichroism (ECD) spectrum of trans-(R,R)-dimethyloxirane computed with the path integral approach at the AH|FC level. Band broadening was simulated at T=0K (in blue) and T=298K (in red) with Gaussian distribution functions with HWHM=150 cm−1.