return to home page

XIV.K.1. (III.G.4.)

Transition State Energies for H + PH3 = H2 + PH2


Click on an entry for additional details
Energies in kJ/mol relative to reactant
Methods with predefined basis sets

Energies in kJ/mol relative to reactant
Methods with standard basis sets
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
hartree fock HF 33.6 51.1 46.9 48.4 45.5 47.3 45.2
density functional B3LYP 0.0 0.6 -1.5   -0.3 0.5 -0.0
mPW1PW91 0.5 6.3 3.3   4.1 5.2  
Moller Plesset perturbation MP2 29.3 42.6 31.7 -899578.0 27.3 24.7 23.3
Quadratic configuration interaction QCISD 21.5 32.6 115.9   18.8    
Coupled Cluster CCD 24.6 36.3 27.2 -899656.8 22.2 19.3 -899575.1
CCSD(T) -894717.2 31.6 22.3   17.5 13.8  
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.