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Density Functional Theory Study of Several Nitrotriazole Derivatives

✍ Scribed by Xiaohong, Li; Qingdong, Chen; Xianzhou, Zhang


Book ID
111657736
Publisher
Taylor and Francis Group
Year
2010
Tongue
English
Weight
373 KB
Volume
28
Category
Article
ISSN
0737-0652

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Density functional theory study of vibra
✍ Xuefeng Zhou; Christine J.M. Wheeless; Ruifeng Liu πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 806 KB

Harmonic vibrational frequencies of several small organic molecules which were used to validate the scaled quantum mechanical (SQM) force field procedure of Pulay et al. were calculated using six popular density functional (DR) methods and compared with experimental results. The combination of Becke