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Scaled quantum mechanical force field for alanyl–alanine peptide in solution

✍ Scribed by Alan F. Weir; Alfred H. Lowrey; Robert W. Williams


Publisher
Wiley (John Wiley & Sons)
Year
2001
Tongue
English
Weight
180 KB
Volume
58
Category
Article
ISSN
0006-3525

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The ground-state geometries, scaled quantum mechanical SQM quadratic force field, and infrared and Raman intensities of p-difluorobenzene and p-fluorotoluene have been determined from density functional theory, using the B3-LYP hybrid functional and the 6-31G U basis set. Based on these calculations