return to home page

XIV.K.3.

Transition State Geometries

H + H2 = H2 + H


Click on an entry for additional details
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
ROHF   geom            
density functional B3LYP geom geom geom geom geom geom geom geom
mPW1PW91 geom geom geom geom geom geom geom geom
Moller Plesset perturbation MP2FC geom 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 geom
CCSD geom geom geom geom geom geom geom geom
CCSD(T) geom 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.