High level ab initio, DFT, and RRKM calculations for the unimolecular decomposition reaction of ethylamine
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چکیده
منابع مشابه
High level ab initio, DFT, and RRKM calculations for the unimolecular decomposition reaction of ethylamine
The mechanism for the decomposition reaction of ethylamine, CH 3 CH 2 NH 2 , was investigated using high level ab initio and DFT calculations. Optimized geometries were fully optimized at MP2 and B3LYP levels of theory using 6-31G(d) and 6-31+G(d) basis sets. Single point energies were determined at G3MP2B3 and G3B3 levels of theory. Thermodynamics properties, activation energies, enthalpies an...
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ژورنال
عنوان ژورنال: Journal of Computational Science
سال: 2014
ISSN: 1877-7503
DOI: 10.1016/j.jocs.2014.02.003