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Quantum-Theoretical Esitmates of Chemical Reactivities

✍ Scribed by O. E. Polansky


Publisher
John Wiley and Sons
Year
1966
Tongue
English
Weight
203 KB
Volume
5
Category
Article
ISSN
0044-8249

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Theoretical investigations of NMR chemic
✍ BοΏ½hl, Michael; Hamprecht, Fred A. πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 263 KB πŸ‘ 1 views

Employing gradient-corrected levels of density-functional theory Ž . DFT , medium-sized basis sets, and optimized geometries, chemical shifts are w xŽ . w Ž . x w Ž . x y calculated for VOCl F n s 0᎐3 , VF , VO OCH CH N , V CO , n 3yn 5 2 2 3 6 wŽ . Ž .x y w Ž . x Ž V CO N , as well as for the model