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

Transition State Energies for H + SiH4 = H2 + SiH3


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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 51.1 69.3 62.6 64.5 62.3 63.3 60.9  
density functional B3LYP 2.3 7.6 3.7   4.3 5.3 3.8  
mPW1PW91 4.3 11.4 6.9   7.4 8.1    
Moller Plesset perturbation MP2 43.7 57.4 43.5 -765004.8 39.3 35.6 34.7 -765041.9
Quadratic configuration interaction QCISD 35.2 46.5 34.8   29.5 25.1    
Coupled Cluster CCD 37.7 49.6 37.9 -765091.0 32.6 28.4    
CCSD -760510.5 46.5 34.8   29.6      
CCSD(T) -760757.1 43.6 33.6   28.2   -765011.0  
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.