Nitromethane−Methyl Nitrite Rearrangement: A Persistent Discrepancy between Theory and Experiment
✍ Scribed by Nguyen, Minh Tho; Le, Hung Thanh; Hajgató, Balázs; Veszprémi, Tamás; Lin, M. C.
- Book ID
- 125922636
- Publisher
- American Chemical Society
- Year
- 2003
- Tongue
- English
- Weight
- 126 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1089-5639
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📜 SIMILAR VOLUMES
Equilibrium geometries of the staggered conformers of disilane, silylgermane, and digermane were located at the CCSD(T), CCSD, CISD, MP2, DFT, and HF levels of theory, using a number of valence double-and triple-zeta basis sets augmented by polarization functions. Contrary to doubts expressed by Obe
Ab initio calculations have be-n carried out on the fLst uld second IA" states of HCN usin,o relatively large and flexible basis sets The predicted geometries have been compared with the experimental results of Hemberg 2nd Innes and with earlier calculations on HCN. These calculations concur Mth ear