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Calculated Ionization Energy for SiCl3 (trichlorosilyl radical)

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Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
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Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
composite G4 7.909

Ionization Energies in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF     8.014           7.931         7.677
density functional BLYP     7.995                      
B3LYP                 8.235          
B3LYPultrafine                       8.050    
M06-2X   8.259 8.340                      
PBE1PBE     8.260                      
HSEh1PBE 9.292   8.255 8.251             8.010      
TPSSh     8.248 8.246     7.960       8.022      
wB97X-D   8.204 8.241 8.228   8.281     8.180 8.228 7.948 7.953    
B97D3 9.106   8.153 8.175   8.234   7.882 8.145   7.943 7.964    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2     7.764   7.818       7.766          
MP2=FULL                         7.658  
MP3=FULL     7.810 7.805                    
B2PLYP     8.017               7.872      
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 7.595
density functional B3LYP                 7.942
PBEPBE                 7.843
Moller Plesset perturbation MP2                 7.676
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.