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XIV.K.3.

Transition State Geometries

CH4 + F = CH3 + HF


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Methods with predefined basis sets
semi-empirical AM1 geom
PM3 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              
Moller Plesset perturbation MP2 geom geom geom geom geom geom geom  
Quadratic configuration interaction QCISD geom              
Coupled Cluster CCD 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.