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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    
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 85.8 108.8 100.9 -148110.6 84.8 90.2 94.0 -148141.5
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
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      
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
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.