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Potential-Energy and Free-Energy Surfaces of Glycyl-Phenylalanyl-Alanine (GFA) Tripeptide: Experiment and Theory

✍ Scribed by Haydee Valdes; Vojtech Spiwok; Jan Rezac; David Reha; Ali G. Abo-Riziq; Mattanjah S. de Vries; Pavel Hobza


Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
640 KB
Volume
14
Category
Article
ISSN
0947-6539

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The ammonia dimer potential energy surfa
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Seven different structures of the ammonia dimer have been investigated by ab initio MO techniques. Geometries have been optimized and vibrational frequencies calculated using SCF MP2 and QCISD methods, with basis sets as large as 6-31 I +G (3d', 2~). Final energies were obtained using QCISD(T) theor