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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

โœ Scribed by Boys, S.F.; Bernardi, F.


Book ID
111687670
Publisher
Taylor and Francis Group
Year
1970
Tongue
English
Weight
957 KB
Volume
19
Category
Article
ISSN
0026-8976

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The calculations of small molecular conf
โœ I.A. Topol; S.K. Burt ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 490 KB

The differences in the conformational energies for the gauche (G) and trans (T) conformers of 1,2-difluoroethane and for myo-and scyllo-conformer of inositol have been calculated by local density functional method (LDF approximation) with ge ometry optimization using different sets of calculation pa