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. Author manuscript; available in PMC: 2015 Oct 27.
Published in final edited form as: Chemistry. 2014 Sep 15;20(44):14336–14343. doi: 10.1002/chem.201403862

Figure 1.

Figure 1

Correlations between computed KIEs using different methods [B3LYP & UFF (left), B3LYP & UAKS (middle) and M06-2X & UAKS (right)] and experimental KIEs in the 8 phosphate ester hydrolysis reactions. Circles in red, blue and green correspond to 15k, 18kbridge and 18knonbridge, respectively.