【摘 要】
:
Gas-phase hydrogen abstraction reactions have been compared using the popular density functional theory(DFT) functional BHandHLYP/aug-cc-pVTZ/RECP level of theory,on the basis of the model reaction CH
【机 构】
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College of Chemical Engineering,Gansu Key Laboratory of Environmental Friendly Composites and Biomas
【出 处】
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The 15th ICQC International Congress of Quantum Chemistry(第1
论文部分内容阅读
Gas-phase hydrogen abstraction reactions have been compared using the popular density functional theory(DFT) functional BHandHLYP/aug-cc-pVTZ/RECP level of theory,on the basis of the model reaction CHCl·-/CCl2·-+CX3H(X = F,Cl,Br and I).
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