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Jan Jensen edited Lars_nye_data_Secondary_begin__1.tex
almost 9 years ago
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Lars' nye data
Secondary \textbf{Table 1}. Comparison of ProCS15//PM6-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.
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