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. Author manuscript; available in PMC: 2010 Apr 14.
Published in final edited form as: Interdiscip Sci. 2010 Mar 1;2(1):3–11. doi: 10.1007/s12539-010-0096-8

Table 1.

Total energies values (in a. u.) and ZPE energies (kcal.mol−1)

Compound E ZPVE
Deprotonated 4-hydroxybenzaldehyde −420.2423 68.9
Deprotonated kojic acid −532.5137 70.3
o-toluate −459.5796 87.8
Benzoate −420.2532 69.6
2,6-Dimethylbenzoate −498,8870 105.2