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XIV.K.1. (III.G.4.)

Transition State Energies for CH3CH2Cl = CH2CH2 + HCl


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Energies in kJ/mol relative to reactant
Methods with predefined basis sets
semi-empirical PM3 199.9

Energies in kJ/mol relative to reactant
Methods with standard basis sets
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
hartree fock HF 264.6 290.8 271.4 269.6 273.2 271.7 258.3
density functional B3LYP 228.2 251.8 237.1   237.7 237.5 228.1
mPW1PW91 236.8 262.6 247.5   245.4 245.7  
Moller Plesset perturbation MP2 271.3 305.3 289.9   284.2 274.1 258.8
Quadratic configuration interaction QCISD   298.2 285.3        
Coupled Cluster CCD   311.7          
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.