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A comparison of the results of PCILO andab initioSCF calculations for the molecules glycine, cysteine and N-acetyl-glycine

โœ Scribed by Patricia R. Laurence; Colin Thomson


Publisher
Springer
Year
1981
Tongue
English
Weight
179 KB
Volume
58
Category
Article
ISSN
1432-2234

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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