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The existence of syn adenines makes the helical analysis of apH helices very difficult, even when the very flexible X3DNA program is used. The only parameters that can be safely derived from helical analysis are those displayed in Table 3.
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These values agree very well with our own B3LYP/6-31G(d) estimates (-12. 1 and -12.6 kcal/mol, respectively), and with MP2/6-31G*(0.25) estimates by Sponer and Hobza (-11.8 (WC) and -12.7 kcal/mol, respectively, from ref 23).
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