The invariom model and its application: refinement of d,l-serine at different temperatures and resolution

Dittrich, B.; Hübschle, C.B.; Messerschmidt, M.; Kalinowski, R.; Girnt, D.; Luger, P.

doi:10.1107/S0108767305005039

Acta Crystallographica Section A
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Figure 2
R factor plotted versus resolution for different basis sets using (a1) the 100 K and (a2) the 20 K data. (b) Comparison of the IAM and the invariom approximation for all temperatures for the basis set B3LYP/6–311++G(3df,3pd).

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ISSN: 2053-2733

Volume 61| Part 3| April 2005| Pages 314-320

doi:10.1107/S0108767305005039

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