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An ab initio molecular orbital study of the structures and stabilities of the C2H4O+.cntdot. isomers

โœ Scribed by Bouma, Willem J.; MacLeod, John K.; Radom, Leo


Book ID
126329245
Publisher
American Chemical Society
Year
1979
Tongue
English
Weight
666 KB
Volume
101
Category
Article
ISSN
0002-7863

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Structures and stabilities of C6H3โจฅ6 iso
โœ Wolfram Koch; Helmut Schwarz ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 279 KB

The ground-state potential energy surface of C6H63-+ was explored by ab initio molecular orbital calculations using the split valence 3-21G basis set. Various isomers were located as minima, the most stable corresponding to the fulvene tricat-.... 0 -1 3+ โ€ข โ€ข ion (1). The heat of formation of 1 Is e