Ab initio and density functional theory based studies on collagen triplets
โ Scribed by R. Parthasarathi; B. Madhan; V. Subramanian; T. Ramasami
- Book ID
- 105885566
- Publisher
- Springer
- Year
- 2003
- Tongue
- English
- Weight
- 335 KB
- Volume
- 110
- Category
- Article
- ISSN
- 1432-2234
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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