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XIV.K.3.

Transition State Geometries

OH + CH4 = H2O + CH3


Click on an entry for additional details
Methods with predefined basis sets
semi-empirical AM1 geom

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 geom geom geom geom geom geom geom geom
density functional B3LYP   geom geom geom     geom geom
mPW1PW91   geom geom geom     geom geom
Moller Plesset perturbation MP2     geom geom        
Quadratic configuration interaction QCISD geom geom geom          
Coupled Cluster CCD geom   geom          
CCSD geom   geom          
CCSD(T) geom   geom          
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.