Abstract
Hydrogen radical abstraction from ethane with a hydrogen radical was studied with several ab initio and density functional theory (DFT) methods. In all computational studies, the 6-311G(2 d,2 p) Gaussian basis set was used. These computational methods have been proved to be very difficult to compute and many otherwise reliable computational methods failed to generate an acceptable reaction barrier. This computational study was performed in order to select appropriate methods for handling these chemical systems. Several ab initio and DFT methods were evaluated and suitable computational approaches that should generate accurate computational results were suggested.
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