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A Model for the Frequency Dependence of the Polarizability of a Polar Molecule

✍ Scribed by Calderwood, J. H.; Coffey, W. T.; Morita, A.; Walker, S.


Book ID
120151065
Publisher
The Royal Society
Year
1976
Tongue
English
Weight
597 KB
Volume
352
Category
Article
ISSN
0962-8444

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The prediction accuracy of density functional theory (DFT) has been investigated for the calculation of harmonic vibrational frequencies of natural, protected amino acids and dipeptides in solution within two implementations of polarizable conductor continuum model (CPCM). A training set of 20 amino