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The mechanism and kinetics for the O(3P)+CH3CHCHCN reaction has been investigated firstly. The BHandHLYP and M05-2X methods were employed to obtain the initial geometries. The triplet/singlet potential energy surfaces (PESs) were constructed with high-level BMC-CCSD method. The conventional transition-state theory (CTST) and multichannel RRKM theory were employed to calculate the total and individual...
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