Journal of Theoretical Chemistry / 2014 / Article / Tab 1 / Research Article
On the Importance of Water Molecules in the Theoretical Study of Polyphenols Reactivity toward Superoxide Anion Table 1 Electronic energies differences between the reactants and transition state or products. For two to four water molecules, two conformations have been tested. The free energies are given relative to the most stable reactants.
Number of water molecules Transition state Products Relative reactants free energy Relative products free energy 0 in cam-B3lyp 15 kcal/mol −4 kcal/mol −3.4 kcal/mol in wB97XD 15 kcal/mol −4 kcal/mol −3.1 kcal/mol 1 in cam-B3lyp 8 kcal/mol −9 kcal/mol 0.7 kcal/mol −8.7 kcal/mol 4 kcal/mol −10 kcal/mol −10 kcal/mol in wB97XD 8 kcal /mol −9 kcal/mol −8.1 kcal/mol 6 kcal/mol −9 kcal/mol 0.6 kcal/mol −8.8 kcal/mol 2 in cam-B3lyp +8 kcal/mol −17 kcal/mol 1.8 kcal/mol −11.2 kcal/mol +4 kcal/mol −14 kcal/mol −13.9 kcal/mol in wB97XD +9 kcal/mol −16 kcal/mol 1.1 kcal/mol −13.2 kcal/mol +7 kcal/mol −11 kcal/mol −14.4 kcal/mol 3 in cam-B3lyp +5 kcal/mol −17 kcal/mol 1.9 kcal/mol −13.5 kcal/mol +6 kcal/mol −17 kcal/mol −12.8 kcal/mol in wB97XD +9 kcal/mol −16 kcal/mol 0.5 kcal/mol −14.7 kcal/mol +9 kcal/mol −19 kcal/mol −15. kcal/mol 4 in cam-B3lyp
+1.6 kcal/mol −21 kcal/mol 0.6 kcal/mol −18.1 kcal/mol +4 kcal/mol −21 kcal/mol −17.2 kcal/mol in wB97XD +3 kcal/mol −21 kcal/mol 1 kcal/mol −17.4 kcal/mol +9 kcal/mol −21 kcal/mol −17.6 kcal/mol 6 in cam-B3lyp No barrier −24 kcal/mol −20 kcal/mol in wB97XD −23 kcal/mol −21 kcal/mol