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XIV.K.3.

Transition State Geometries

H + PH3 = H2 + PH2


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Methods with predefined basis sets

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 geom geom
mPW1PW91 geom geom 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  
Coupled Cluster CCD geom geom geom geom geom geom geom  
CCSD(T) 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.