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

Transition State Energies for HCN = CNH


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Energies in kJ/mol relative to reactant
Methods with predefined basis sets

Energies in kJ/mol relative to reactant
Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ aug-cc-pVDZ
hartree fock HF 291.8 220.5 411.3      
density functional B3LYP 289.6 229.5 214.0 213.2 216.5 206.5
mPW1PW91 284.5 233.0 222.4 213.1 208.3  
Moller Plesset perturbation MP2 328.5 261.7 245.6 246.9 237.6 237.2
Quadratic configuration interaction QCISD 302.3 234.5 227.2      
Coupled Cluster CCD   243.4        
CCSD 294.3 218.2 204.1 200.1    
CCSD(T) 290.5 217.0 201.9 198.3 199.8  
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.