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Planar Heteropairing Possibilities of the DNA and RNA Bases: An ab Initio Density Functional Theory Study

✍ Scribed by Kelly, R.E.A.; Kantorovich, L.N.


Book ID
126712590
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
834 KB
Volume
111
Category
Article
ISSN
1932-7447

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Ab initio and density functional theory
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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