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 CH4 + F = CH3 + HF


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
hartree fock HF 110.9 102.2 86.1 85.5 93.0 88.3 82.6
density functional B3LYP -21.4            
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2 53.7 31.7 20.3 15.8 27.7 18.7 14.4
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Quadratic configuration interaction QCISD 48.4            
Coupled Cluster CCD 59.4            
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
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.