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Effect of microsolvation on zwitterionic glycine: an ab initio and density functional theory study

✍ Scribed by Prabhat K. Sahu; Shyi-Long Lee


Book ID
106239873
Publisher
Springer-Verlag
Year
2008
Tongue
English
Weight
185 KB
Volume
14
Category
Article
ISSN
1610-2940

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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