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Bond dissociation energies in sulfanes: An ab initio study

โœ Scribed by N.Colin Baird


Book ID
119116585
Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
527 KB
Volume
137
Category
Article
ISSN
0166-1280

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Ab initio potential energy curve for CH
โœ Ronald J. Duchovic; William L. Hase; H. Bernhard Schlegel; Michael J. Frisch; Kr ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 532 KB

Ab mltio calcuhl~ons on CH4 -CHI + H were periormed at the MP4/6-3lC\*' level mcludmg all single. double trlplc and qusdruplc ekclrxtions Although triple e\atallons have httle cficct on the dissociation energy. they are very important m the 2-3 A range. The polentlal curve appears 10 IIS~ more shxpl