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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

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 AM1  
PM3  
PM6  
composite G2 8.085
G3 8.188
G3B3 8.187
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 7.621 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 7.635 7.541 7.520 7.413 7.565 7.529     7.562 7.560 7.557 7.548 7.554 7.557  
density functional LSDA 6.263 10.929 8.703 8.682 8.662 8.655 8.680 8.694 8.680 8.654   8.665 8.689   8.676 8.681    
SVWN   8.730     8.662   8.680       8.676              
BLYP 5.825 8.066 8.026 8.043 8.005 7.992 8.030 8.046 8.026 7.993   8.009 8.035          
B1B95 5.924 8.106 8.106 8.126 8.078 7.978 8.084 8.100 8.071 8.053   8.071 8.073     8.068    
B3LYP 5.978 8.247 8.196 8.217 8.168 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                     8.181    
B3PW91 6.063 8.354 8.302 8.306 8.260 8.250 8.268 8.284 8.258 8.245   8.256 8.264          
mPW1PW91 6.043 8.345 8.291 8.304 8.256 8.244 8.265 8.282 8.254 8.239   8.248 8.258          
M06-2X     -31.547   8.114                          
PBEPBE 5.957 8.282 8.245 8.248 8.216 8.205 8.233 8.243 8.219 8.202   8.212 8.229          
PBE1PBE         8.231                          
HSEh1PBE   8.312     8.223   8.231           8.227          
TPSSh         8.233   8.239     8.212     8.226          
wB97X-D     8.161   8.101       8.105       8.098     8.094    
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
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 7.990    
MP2=FULL 5.046 7.756 7.768 7.717 7.733 7.770 7.788 7.763 7.822 7.917   7.890 7.981     7.989   7.985
ROMP2 6.054 11.905 9.513 8.988 9.431 9.934 9.968 9.535 10.172 10.384   10.161 10.768   10.269      
MP3         7.764                          
MP3=FULL         7.763   7.820                      
MP4   7.775     7.782       7.871                  
B2PLYP         7.954               8.050          
Configuration interaction CID   7.772 7.790 7.738 7.759     7.783                    
CISD   7.776 7.799 7.740 7.768     7.793                    
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
Quadratic configuration interaction QCISD   7.785 7.818 7.751 7.787 7.814 7.833 7.814 7.861 7.966   7.941 8.035          
QCISD(T)         7.799             7.958 8.070   8.017 8.084    
Coupled Cluster CCD   7.780 7.804 7.748 7.775 7.807 7.825 7.800 7.853 7.947   7.931 8.015   7.976 8.024    
CCSD         7.786                          
CCSD(T)                       7.958 8.069 8.092 8.016 8.083   8.067
CCSD(T)=FULL         7.796                 8.084        
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

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 8.217 8.121 8.237 8.179 8.418 8.233
Moller Plesset perturbation MP2 7.692 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.