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XVII.C.1.

Calculated Ionization Energy for SiH3 (Silyl radical)

Experimental Ionization Energy is 8.135 ± 0.005 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 8.182
CBS-Q 8.120

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 5.163 7.711 7.622 7.661 7.577 7.557 7.574 7.603 7.569 7.583 7.573 7.602 7.606 7.602 7.590 7.600 7.602 7.603
ROHF   7.684 7.586   7.541 7.520 7.537 7.565       7.562 7.560          
density functional LSDA 6.263 8.730 8.703 8.682 8.662 8.655 8.680 8.695 8.680 8.654   8.665 8.689   8.676      
SVWN   8.730     8.662   8.680                      
BLYP 5.825 8.066 8.026 8.043 8.005 7.992 8.030 8.046 8.026 7.994   8.009 8.035          
B1B95 5.852 6.039 8.081 8.125 8.078 8.047 8.070 8.093 8.063 8.037   8.055 8.073          
B3LYP 5.978 8.247 8.195 8.217 8.167 8.154 8.183 8.201 8.178 8.155 8.177 8.174 8.187 8.183 8.188 8.182 8.183 8.187
B3LYPultrafine         8.168                          
B3PW91 6.063 8.354 8.302 8.306 8.261 8.250 8.268 8.284 8.258 8.246   8.256 8.264          
mPW1PW91 6.043 8.325 8.291 8.304 8.236 8.224 8.245 8.262 8.254 8.240   8.229 8.239          
M06-2X         8.114                          
PBEPBE 5.957 8.282 8.245 8.248 8.216 8.205 8.233 8.243 8.219 8.203   8.212 8.229          
PBE1PBE         8.231                          
HSEh1PBE         8.223                          
TPSSh             8.239                      
Moller Plesset perturbation MP2 5.061 7.759 7.768 7.720 7.733 7.770 7.788 7.762 7.820 7.909 7.847 7.891 7.979   7.927 7.989    
MP2=FULL   7.756     7.733 7.770 7.788 7.763 7.822     7.890           7.985
MP3         7.764                          
MP3=FULL         7.763   7.820                      
MP4   7.775     7.782                          
B2PLYP         7.954               8.050          
Configuration interaction CID         7.759     7.783                    
CISD         7.768                          
Quadratic configuration interaction QCISD   7.785     7.788 7.814 7.833 7.814 7.860     7.941 8.035          
QCISD(T)         7.799             7.958 8.070          
Coupled Cluster CCD   7.780     7.775 7.807 7.825 7.800       7.931 8.015          
CCSD         7.786                          
CCSD(T)                       7.958 8.069     8.084   8.067

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 7.652 7.526 7.695 7.619 7.890 7.699
density functional B3LYP 8.216 8.121 8.237 8.179 8.418 8.233
Moller Plesset perturbation MP2 7.693 7.717 7.738 7.804 7.926 7.745
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.