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39.The final very good accord between computational and experimental absolute values, which is certainly better than expected, should not be overemphasized. It might well be the result, al least in part, of accidental compensation of errors in evaluation of gas phase (Becke3-LYP parametrization and basis set used) and solvation energies (due to approximations in the Tomasi procedure). New data are necessary to confirm or disprove the excellent performance of DFT methods in evaluating absolute values.
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