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An ab initio and Density Functional Theory Study of Radical-Clock Reactions

✍ Scribed by Jäger, Christof M.; Hennemann, Matthias; Mieszała, Andrzej; Clark, Timothy


Book ID
121329665
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
603 KB
Volume
73
Category
Article
ISSN
0022-3263

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Ab initio and density functional theory
✍ Branko S. Jursic 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 384 KB

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