Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
102 (1995), S. 364-370
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Density functional calculations with large basis sets have been performed for nine conformers of neutral glycine. The results obtained by standard, even gradient corrected functionals are significantly different from the best post-Hartree–Fock computations and the available experimental data. Inclusion of some Hartree–Fock exchange significantly improves matters, thus providing a promising protocol for the study of noncovalent interactions in biomolecules. © 1995 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.469411
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