State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, Liaoning 116023, China;
Graduate School of the Chinese Academy of Sciences, Beijing 100039,China;
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, Liaoning 116023, China;
bond dissociation enthalpies, B3LYP, 1-chloroethane, hydroxyl radical, reaction mechanism;