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An examination of density functional theories on isomerization energy calculations of organic molecules

✍ Scribed by Jong-Won Song; Takao Tsuneda; Takeshi Sato; Kimihiko Hirao


Book ID
118296838
Publisher
Springer
Year
2011
Tongue
English
Weight
371 KB
Volume
130
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


Heats of formation of organic molecules
✍ Labanowski, Jan; Schmitz, Lawrence; Chen, Kuo-Hsiang; Allinger, Norman L. πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 160 KB πŸ‘ 2 views

Heats of formation of alkanes have been calculated with an accuracy of better than 0.36 kcalrmol by using the total energy calculated by density functional theory, plus bond and group equivalents and statistical mechanical corrections. The necessary equivalents were assigned to bonds and groups in m