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. Author manuscript; available in PMC: 2014 Nov 21.
Published in final edited form as: J Chem Theory Comput. 2007 Jul 12;3(5):1721–1733. doi: 10.1021/ct700046j

Figure 6.

Figure 6

Variation of χ (I) and charge on LPinner (II) with respect to the LPinner–C distance when the QM level was HF/6-31G(d) (A, blue), B3LYP/aug-cc-PVTZ (B, red), or MP2/aug-cc-PVTZ (C, black) for acetate for charge arrangement III in Figure 5.