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. Author manuscript; available in PMC: 2020 Jul 11.
Published in final edited form as: J Phys Chem B. 2019 Jul 1;123(27):5791–5804. doi: 10.1021/acs.jpcb.9b04633

Figure 6:

Figure 6:

Correlation plot between the C=C stretch frequencies predicted from the frequency map (ωmap) and from DFT calculations (ωDFT ) for CMP, TMP and UMP. The plot contains 1200 data points from the corresponding NMP-water clusters. The root-mean-square deviation is 10.8 cm−1.