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. Author manuscript; available in PMC: 2015 Jan 17.
Published in final edited form as: ACS Chem Biol. 2013 Nov 19;9(1):227–236. doi: 10.1021/cb400581f

Figure 2.

Figure 2

Tautomers of OxyT and their relative Gibbs energies calculated in Gaussian09 using B3LYP functional and 6-31G (d, p) basis set in the presence of explicit water molecules and various implicit environments (vacuum, argon, acetonitrile and water).