An evaluation of nitro derivatives of cubane using ab initio and density functional theories
β Scribed by Jinshan Li
- Book ID
- 105886264
- Publisher
- Springer
- Year
- 2008
- Tongue
- English
- Weight
- 232 KB
- Volume
- 122
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
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
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