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Further molecular orbital computations of the internal rotational barrier in thiophenol. Is the global minimum planar?

โœ Scribed by Ted Schaefer; Rudy Sebastian


Book ID
113258008
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
188 KB
Volume
284
Category
Article
ISSN
0166-1280

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๐Ÿ“œ SIMILAR VOLUMES


Gaussian molecular orbital calculations
โœ L. J. Massa; S. Ehrenson; M. Wolfsberg ๐Ÿ“‚ Article ๐Ÿ“… 1970 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 306 KB

## Abstract Extended Gaussian orbital basis set calculations have been carried out on an assumed staggered and eclipsed classical geometrical configuration of C~2~H. The best total energies obtained for these geometries were โˆ’78.170692 a.u. and โˆ’78.170674 a.u. respectively, corresponding to a barri