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Ab initio quantum chemical study of the formation, decomposition and isomerization of the formaldiminoxy radical (CH2NO): comparison of the Gaussian-2 and CASPT2 techniques in the calculation of potential energy surfaces

✍ Scribed by Warwick A. Shapley; George B. Bacskay


Book ID
105887154
Publisher
Springer
Year
1998
Tongue
English
Weight
249 KB
Volume
100
Category
Article
ISSN
1432-2234

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## Abstract The stationary points involved in the CH~3~SO + NO~2~ radical‐radical reaction were examined at the B3LYP/6‐311++G(2df,2pd) and CCSD/cc‐pVDZ levels of theory. Singlet potential energy surface was calculated using the CCSD(T)/aug‐cc‐pVTZ//CCSD/CC‐pVDZ single‐point calculations and the CB