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XVII.C.1.

Calculated Ionization Energy for SiH (Silylidyne)

Experimental Ionization Energy is 7.89 ± 0.07 eV
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.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 7.930
CBS-Q 7.839

Ionization Energies in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 4.098 7.542 7.489 7.522 7.451 7.445 7.457 7.462 7.449 7.478 7.462 7.485 7.493 7.492 7.493 7.493 7.493  
density functional LSDA 5.308 6.565 8.507 8.535 8.468 8.468 8.492 8.491 8.489 8.472   8.489 8.502   8.508      
SVWN   8.564         8.492                      
BLYP 4.739 7.898 7.842 7.887 7.818 7.815 7.850 7.840 7.834 7.819   7.833 7.845          
B1B95 4.781 6.150 7.884 7.946 7.869 7.862 7.884 7.881 7.873 7.860   7.874 7.875   7.892      
B3LYP 4.918 8.083 8.022 8.068 7.992 7.988 8.015 8.008 8.001 7.992 8.011 8.009 8.013 8.012 8.032 8.015 8.012  
B3LYPultrafine         7.992                          
B3PW91 5.021 8.190 8.134 8.159 8.091 8.089 8.105 8.102 8.094 8.095   8.109 8.108          
mPW1PW91 5.003 8.162 8.124 8.156 8.071 8.069 8.086 8.083 8.091 8.093   8.086 8.087          
M06-2X         7.819                          
PBEPBE 4.904 8.110 8.061 8.092 8.036 8.033 8.059 8.048 8.041 8.039   8.048 8.056          
PBE1PBE         8.067                          
HSEh1PBE         8.057                          
TPSSh             8.097                      
Moller Plesset perturbation MP2 3.878 7.467 7.569 7.449 7.539 7.545 7.560 7.560 7.571 7.738 7.627 7.674 7.787 7.816 7.720 7.802 7.826  
MP2=FULL   7.464     7.533 7.540 7.553 7.556 7.567     7.671   7.802        
MP3         7.538                          
MP3=FULL         7.531   7.551                      
MP4   7.385                     7.861          
B2PLYP         7.775               7.876          
Configuration interaction CID         7.505     7.528                    
CISD         7.515                          
Quadratic configuration interaction QCISD   7.362     7.519 7.522 7.537 7.544 7.551     7.689 7.834          
QCISD(T)                       7.704 7.870          
Coupled Cluster CCD   7.368     7.507 7.511 7.526 7.531       7.669 7.806          
CCSD         7.517                          
CCSD(T)                       7.702 7.869         7.849
CCSD(T)=FULL         7.523                          

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 7.646 7.567 7.531 7.484 7.847 7.509
density functional B3LYP 8.170 8.086 8.042 7.979 8.361 8.038
Moller Plesset perturbation MP2 7.535 7.692 7.445 7.624 7.718 7.432
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.