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XIV.K.3.

Transition State Geometries

H + H2O = H2 + OH


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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 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 geom geom geom  
Coupled Cluster CCD geom geom geom geom geom 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.