return to home page

XVII.C.1.

Calculated Ionization Energy for SiCl3 (trichlorosilyl radical)

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 AM1  
PM3  
PM6  
composite G2 7.771
G3 7.866
G3B3 7.869
G4 7.909
CBS-Q 7.811

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 7.359 9.283 7.951 9.285 8.014 8.014 7.981 8.037 8.037 7.636 7.931 7.906 7.676 7.628 7.879 7.682 7.629 7.607
density functional LSDA 7.641 22.850 8.444 9.493 8.523 8.523 8.541 8.621 8.621 8.255   8.466 8.359   8.531      
SVWN   9.447     8.523   8.541                      
BLYP 7.117 8.883 7.879 8.945 7.995 7.995 8.052 8.126 8.126 7.731   7.925 7.831          
B1B95 7.521 8.017 8.017 9.169 8.079 8.079 8.077 8.131 8.131 7.782   8.005 7.842   8.027 7.857    
B3LYP 7.510 9.236 8.145 9.285 8.244 8.244 8.269 8.338 8.338 7.947 8.235 8.168 8.030 7.991 8.227 8.049 7.995 7.958
B3LYPultrafine         8.244                          
B3PW91 7.604 9.316 8.234 9.322 8.287 8.287 8.278 8.330 8.330 7.982   8.222 8.045          
mPW1PW91 7.632 9.339 8.241 9.345 8.293 8.293 8.286 8.331 8.331 7.982   8.224 8.042          
M06-2X         8.340                          
PBEPBE 7.253 9.023 8.037 9.056 8.117 8.117 8.143 8.203 8.203 7.848   8.053 7.926          
PBE1PBE         8.260                          
HSEh1PBE         8.255                          
TPSSh             8.246                      
Moller Plesset perturbation MP2 6.662 8.782 7.672 8.833 7.764 7.764 7.761 7.818 7.818 7.707 7.766 7.747 7.758   7.954      
MP2=FULL 6.648 8.776 7.657 8.827 7.746 7.746 7.741 7.807 7.807 7.671   7.728 7.717         7.658
MP3         7.826                          
MP3=FULL         7.810   7.805                      
MP4   8.738     7.735       7.794                  
B2PLYP         8.017               7.872          
Configuration interaction CID   8.952 7.808 8.982 7.885     7.928                    
CISD   8.924 7.802 8.952 7.878     7.922                    
Quadratic configuration interaction QCISD   8.819 7.730 8.854 7.818 7.818 7.820 7.876       7.803            
Coupled Cluster CCD   8.890 7.752 8.929 7.843 7.843 7.839 7.895       7.820            

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 9.422 7.953 9.370 7.944 9.445 9.230
density functional B3LYP 9.479 8.238 9.389 8.209 9.412 9.248
Moller Plesset perturbation MP2 8.982 7.830 8.930 7.823 8.896 8.701
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.