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. Author manuscript; available in PMC: 2011 Sep 6.
Published in final edited form as: Chem Biol Interact. 2010 Feb 13;187(1-3):220–224. doi: 10.1016/j.cbi.2010.02.012

Figure 3.

Figure 3

Potential energy surface (ΔG(298K), kcal/mol, B3LYP/6311+G**//B3LYP/6-31+G*) for the aqueous (PCM) hydrolysis of GB by ethyl thiolate. *The PC structure is omitted due to failures in convergence of the PCM-optimization.