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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  
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2 271.3 305.3 289.9   284.2 274.1 258.8
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Quadratic configuration interaction QCISD   298.2 285.3        
Coupled Cluster CCD   311.7          
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary Predefined means the basis set used is determined by the method.