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Density functional calculations on the heats of formation of cyclic hydrocarbons

โœ Scribed by David W. Ball


Book ID
114142554
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
704 KB
Volume
417
Category
Article
ISSN
0166-1280

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Nonlocal density functional calculation
โœ Dariush Habibollahzadeh; M. Edward Grice; Monica C. Concha; Jane S. Murray; Pete ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 304 KB

A general procedure is presented for computing the gas phase heats of formation of a wide variety of organic compounds. A E for the formation of the molecule from its elements at 0 K is obtained from density functional calculations (Gaussian 92/DFT) for optimized geometries. This result is converted