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Assessing the performance of density functional theory for the dynamic polarizabilities of amino acids: Treatment of correlation and role of exact exchange

✍ Scribed by Alipour, Mojtaba; Mohajeri, Afshan


Book ID
119947042
Publisher
John Wiley and Sons
Year
2013
Tongue
English
Weight
464 KB
Volume
113
Category
Article
ISSN
0020-7608

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## Abstract Energies of different conformers of 22 amino acid molecules and their protonated and deprotonated species were calculated by some density functional theory (DFT; SVWN, B3LYP, B3PW91, MPWB1K, BHandHLYP) and wave function theory (WFT; HF, MP2) methods with the 6‐311++G(d,p) basis set to o