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

Transition State Energies for H + NH3 = H2 + NH2


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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** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 94.2 102.9 104.0 102.6 94.6 100.1 101.2  
density functional B3LYP 7.8 28.5 34.2   23.8 32.9 37.8  
mPW1PW91 25.3 44.5 48.9   38.1 46.3    
Moller Plesset perturbation MP2 85.8 108.8 100.9 -148110.6 84.8 90.2 94.0 -148141.5
Quadratic configuration interaction QCISD 64.2 83.5 75.1   58.0 61.8    
Coupled Cluster CCD 71.8 92.0 83.4 -148162.8 66.2 70.4 -148053.8  
CCSD -146950.0 84.3            
CCSD(T) -146956.6 82.3 73.8   56.5      
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.