return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Excited State > Transition state OR Calculated > Reaction > Transition State > Transition state

Transition State Energies for H + SiH4 = H2 + SiH3


Click on an entry for additional details
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    
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 43.7 57.4 43.5 -765004.8 39.3 35.6 34.7 -765041.9
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 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  
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.