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. Author manuscript; available in PMC: 2009 Dec 31.
Published in final edited form as: J Am Chem Soc. 2008 Dec 31;130(52):17858–17866. doi: 10.1021/ja8059864

Table 1.

Summary of EIE calculations for deprotonation of p-nitrophenol and of HpPNP

Deprotonation 15N-EIE 18O-EIE
p-nitrophenol (B3LYP) 1.0050 1.0127
p-nitrophenol (experiment) 1.0023 1.0153
HpPNP 1.0002 1.0245