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XIV.K.3.

Transition State Geometries

H + H2S = H2 + HS


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Methods with predefined basis sets
Methods with standard basis sets
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
density functional B3LYP geom geom     geom  
mPW1PW91 geom geom        
Moller Plesset perturbation MP2FC geom geom   geom geom  
Coupled Cluster CCSD 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.