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Geometry of (E)-benzaldehyde phenylhydrazone in ethanol

✍ Scribed by Shih-I Lu; Na-Na Li; Li-Fang Liao

Book ID
116379974
Publisher
Elsevier
Year
2011
Tongue
English
Weight
231 KB
Volume
976
Category
Article
ISSN
2210-271X

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πŸ“œ SIMILAR VOLUMES

Computational study of static first hype
Computational study of static first hyperpolarizability of donor–acceptor substituted (E)-benzaldehyde phenylhydrazone
✍ Shih-I Lu πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 602 KB

Various hybrid functionals (B3LYP, B97-2, PBE0, BMK, BH&HLYP, CAM-B3LYP, and LC-xPBE) implemented in density functional theory were applied to give estimate of static first hyperpolarizabilty (b 0 ) of (E)benzaldehyde phenylhydrazone designated as (E)-BPH. Against those of MP2 computations as a func