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Ab initio density functional theory applied to the structure and proton dynamics of clays

โœ Scribed by L. Benco; D. Tunega; J. Hafner; H. Lischka


Book ID
108312175
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
152 KB
Volume
333
Category
Article
ISSN
0009-2614

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โœ Branko S. Jursic ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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