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. Author manuscript; available in PMC: 2009 Nov 12.
Published in final edited form as: J Am Chem Soc. 2008 Oct 17;130(45):15002–15021. doi: 10.1021/ja803112w

Fig. 6.

Fig. 6

Visual comparison of individual ΔGrxn (A)and ΣΔGrxn (B) values obtained using the four functionals: PW91, OPBE, B3LYP, and B3LYP* taken from Table 4 along a trajectory from 1 to 14 to 1 ending at zero in plot A and ending in the average overall reaction free energy, −26.1 kcal/mol, and comparison with the experimental value of −38.7 kcal/mol (short horizontal line). The sloping line in B is made between 0.00 kcal/mol at state 1 and −26.1 kcal/mol at state 14.