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Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond Interactions

✍ Scribed by Rao, Li; Ke, Hongwei; Fu, Gang; Xu, Xin; Yan, Yijing


Book ID
120984990
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
943 KB
Volume
5
Category
Article
ISSN
1549-9618

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✍ 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