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Theoretical Investigation on Stability and Isomerizations of CH 3 SO Isomers

โœ Scribed by Li, Xiaoyan; Fan, Hongmin; Meng, Lingpeng; Zeng, Yanli; Zheng, Shijun

Book ID
126058052
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
595 KB
Volume
111
Category
Article
ISSN
1089-5639

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The structures, stabilities and the isomerization reactions of CH 3 SO 2 isomers in a doublet electronic state have been studied at B3LYP/6-311++G (d,p), MP2/6-311++G (d,p) and CCSD(T)/6-311++G (d,p) levels. The three different levels of calculation give the similar results: thirteen minimum isomers