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A DFT study on the interaction between adsorbed silver on C60 and disulfide bond

✍ Scribed by Azizi, Khaled; Sohrabinia, Ali


Book ID
119299712
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
808 KB
Volume
38
Category
Article
ISSN
1093-3263

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## Abstract A PCM continuum model, at the B3LYP, B3P86, and B3PW91 three‐parameter hybrid DFT methods with 6‐311G\*\* basis set, is used to study the bond dissociation energies (BDEs) of benzyl nitrites. Compared the computed results with the experimental values, it is noted that B3PW91 functional