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XIV.K.3.

Transition State Geometries

H + CH4 = H2 + CH3


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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
hartree fock HF geom geom geom geom geom geom geom
density functional B3LYP geom geom geom geom geom geom geom
mPW1PW91 geom geom geom geom geom   geom
Moller Plesset perturbation MP2 geom geom geom geom geom geom geom
Quadratic configuration interaction QCISD   geom geom geom     geom
Coupled Cluster CCD   geom geom geom   geom geom
CCSD   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.