A density functional study of the glycin
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Nguyen, D. T.; Scheiner, A. C.; Andzelm, J. W.; Sirois, S.; Salahub, D. R.; Hagl
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Article
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1997
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John Wiley and Sons
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English
โ 289 KB
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amine group, presents a distinct challenge. The relative energy of this conformer is extremely sensitive to the basis set, the level of correlation, or the functional used. The widely used BP86, PP86, and BP91 nonlocal functionals overestimate the strength of the hydrogen bond and predict that this