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Jan Jensen edited textbf_Table_1_Comparison_of__.tex
almost 9 years ago
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\textbf{Table 1}. Comparison of
ProCS15//PM6-D3H+ ProCS6-D3H+ and OPBE/6-31G(d,p)//PM6-D3H+ chemical shielding values for 1UBQ and 2OED. The row marked "all" refers to predictions using the first X terms of Eq (1). The row marked $\Delta \sigma_{BB}^{i-1}$ refers to predictions where this terms has been excluded and similarly for the next six rows. The last row, marked ProCS15, refers to the optimum combination of terms for each atoms as a summarized in Table 2 and described further in the text. See Section 4.5 for details of the statistical analysis.
\begin{center}
\begin{tabular}{ c c c c c c c }
\hline
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