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. Author manuscript; available in PMC: 2010 Apr 16.
Published in final edited form as: J Phys Chem A. 2009 Apr 16;113(15):3648–3655. doi: 10.1021/jp811250r

Figure 2.

Figure 2

Linear relationship between the MEP difference and experimental pKa values for all 228 data points. The MEP reference value for N, O, and S compounds is −18.28, −22.20, and −59.12 a.u., respectively. Symbols: N: open blue cycle; O: filled red square; S: filled green triangle