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Jan Jensen edited subsection_Effect_of_Solvation_xx__.tex
over 8 years ago
Commit id: fa0e4020c35333f8626af4a736dd516e8d35d3cc
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\subsection{Effect of Solvation}
xx The inclusion of bulk solvation effects leads to very modest ($\le$ 0.5 kcal/mol) decreases in the MADs (Table \ref{table1}). Some errors decrease, by as much as 3.0 kcal/mol for the reaction energy of AspDC, while others increase, by as much as 3.5 kcal/mol for the second reaction energy of PTE. This is in part due to the fact that the effect of bulk solvation on the B3LYP results is at most 4 kcal/mol for all methods, including B3LYP. The one exception is the second step in the PTE mechanism where solvation increases decreases the reaction energy by 10.7, 12.1, and 14.2 kcal/mol at the B3LYP, PM6, and PM7 level of theory. Thus, in general results in the condensed phase are neither more or less accurate than those in the gas phase.
