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. Author manuscript; available in PMC: 2020 Apr 10.
Published in final edited form as: J Phys Chem A. 2019 Feb 26;123(9):1710–1719. doi: 10.1021/acs.jpca.8b10010

Figure 4.

Figure 4.

Comparison of dataset (circles) and simulated (squares) ΨCOV/DIR weights (electronic characters). A. MEPcis, MEPtrans and connecting IS. B. MEPdir. C. MEPct. Notice (see also text) that not all simulated points (squares) compare well with the dataset points (circles).