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- W2383886155 abstract "The bond dissociation energies of C-Cl,C-Br for four molecules of CH3CH2Cl,CH2CHCl,CH3CH2Br,CH2CHBr are computed using the levels of HF/6-31G(d)and B3LYP/6-31++G* and MP2/6-311++G**.By comparison,the B3LYP/6-31++G* is found to give the best results of C-X bond dissociation energies for CH3CH2Cl,CH2CHCl and CH2CHBr molecules.And then the MP2/6-311++G** is the most reliable method for the evaluation of the bond dissociation energies of CH3CH2-Br molecules.The equilibrium geometries of the four molecular systems are optimized to compute their bond lengths using the above two ways.We find that the equilibrium geometries optimized using MP2/6-311++G** are more reliable.The C-X bond rupture process is explored by scanning a potential energy surface by the levels of MP4/6-311++G**." @default.
- W2383886155 created "2016-06-24" @default.
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- W2383886155 date "2009-01-01" @default.
- W2383886155 modified "2023-09-26" @default.
- W2383886155 title "Calculations of Bond Dissociation Energies and Bond Lengths of C-X (X: Cl, Br) for Several Kinds of Halogenohydrocarbon Molecules" @default.
- W2383886155 hasPublicationYear "2009" @default.
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