Experimental, ab initio and density functional theory studies on sulfadiazine
β Scribed by Gulce Ogruc-Ildiz; Sevim Akyuz; Aysen E. Ozel
- Book ID
- 108213041
- Publisher
- Elsevier Science
- Year
- 2009
- Tongue
- English
- Weight
- 665 KB
- Volume
- 924-926
- Category
- Article
- ISSN
- 0022-2860
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## Abstract __Ab initio__ and density functional theory (DFT) studies were performed on three isomers of tetradehydrobenzene (benzdiynes). Four different density functionals (BPW91, BLYP, B3LYP, and B1LYP) and two higher levels of theory [QCISD and CCSD(T)] incorporating basis sets up to Dunning's
The HF, MP2, QCISD(T), G1, G2, and G2MP2 ab initio and twenty-two density functional theory (DFT) methods were used to perform the computational studies of the syn-and cis-diazene transformation into trans-diazene. In all calculations the Gaussian type 6-311 + G(2d,2p) basis set was used. The DFT co