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An ab Initio Molecular Dynamics and Density Functional Theory Study of the Formation of Phosphate Chains from Metathiophosphates

✍ Scribed by Mosey, Nicholas J.; Woo, Tom K.


Book ID
127298513
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
441 KB
Volume
45
Category
Article
ISSN
0020-1669

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πŸ“œ SIMILAR VOLUMES


Ab initio and density functional theory
✍ Branko S. Jursic πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 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