National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 7.596 7.573 7.601 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     7.533   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   8.676   8.665 8.689   8.676 8.681    
BLYP 5.825 8.066 8.026 8.043 8.005 7.992 8.030 8.046 8.026 7.993   8.026   8.009 8.035   8.040 8.032    
B1B95 5.924   8.106 8.126 8.078 7.978 8.084 8.100 8.071 8.053   8.068   8.071 8.073     8.068    
B3LYP 5.978 8.247 8.196 8.217 8.167 8.154 8.183 8.201 8.178 8.154 8.181 8.177 8.185 8.174 8.187 8.183 8.188 8.181 8.182 8.187
B3LYPultrafine   8.248     8.168 8.154 8.183 8.201       8.177   8.174 8.188   8.189 8.181    
B3PW91 6.063 8.354 8.302 8.306 8.260 8.250 8.268 8.284 8.258 8.245   8.254   8.256 8.264   8.254      
mPW1PW91 6.043 8.345 8.291 8.304 8.256 8.244 8.265 8.282 8.254 8.239   8.250   8.248 8.258   8.247 8.256    
M06-2X 5.953 8.152 8.112 8.154 8.114 8.092 8.114 8.135 8.097 8.086   8.075   8.070 8.092   8.072 8.091    
PBEPBE 5.957 8.282 8.245 8.248 8.216 8.205 8.233 8.243 8.219 8.202 8.224 8.219 8.227 8.212 8.229   8.226 8.226    
PBEPBEultrafine   8.282     8.217 8.206 8.233 8.244       8.219   8.213 8.229   8.227 8.227    
PBE1PBE 5.969   8.267 8.279 8.231 8.231 8.239 8.254 8.226 8.215   8.224   8.229 8.235   8.227 8.230    
HSEh1PBE 5.969 8.312 8.257 8.272 8.223 8.211 8.231 8.246 8.219 8.207   8.217   8.222 8.227   8.221 8.222    
TPSSh   8.323 8.253 8.292 8.233 8.221 8.239 8.258   8.212   8.219   8.219 8.226   8.214 8.224    
wB97X-D     8.161   8.101   8.109   8.105     8.096   8.109 8.098     8.094    
B97D3   8.154     8.098   8.117   8.117   8.114       8.113     8.116    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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 7.972 7.891 7.979 7.998 7.927 7.990 8.007  
MP2=FULL 5.046 7.756 7.768 7.717 7.733 7.770 7.788 7.763 7.822 7.917   7.842   7.890 7.981 7.993 7.929 7.989 7.998 7.985
ROMP2 5.055   7.762 7.711 7.727 7.765 7.784 7.755 7.815 7.903   7.841   7.886 7.974   7.920      
MP3         7.764   7.849         7.888   7.937 8.033          
MP3=FULL         7.763   7.820         7.882   7.935 8.033          
MP4   7.775     7.782       7.871     7.903   7.951 8.057   8.006 8.069    
MP4=FULL   7.771     7.780       7.871         7.949 8.057   8.006 8.067    
B2PLYP 5.602 8.018 7.984 7.986 7.954 7.955 7.979 7.985 7.986 8.005   7.995   8.012 8.050   8.034 8.050    
B2PLYP=FULL 5.598 8.017 7.984 7.985 7.954 7.955 7.979 7.986 7.987 8.008   7.994   8.012 8.051   8.034 8.050    
B2PLYP=FULLultrafine         7.899                              
Configuration interaction CID   7.772 7.790 7.738 7.759     7.783             7.979          
CISD   7.776 7.799 7.740 7.768     7.793             7.991          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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   7.893   7.941 8.035   7.991 8.045    
QCISD(T)         7.799     7.827       7.912   7.958 8.070   8.017 8.084    
QCISD(T)=FULL         7.797   7.844             7.956 8.070 8.085 8.017 8.082 8.088  
QCISD(TQ)         7.800   7.848             7.961 8.075 8.097 8.021 8.089    
QCISD(TQ)=FULL         7.798   7.846             7.959 8.074   8.021 8.086    
Coupled Cluster CCD   7.780 7.804 7.748 7.775 7.807 7.825 7.800 7.853 7.947   7.883   7.931 8.015   7.976 8.024    
CCSD         7.786         7.964   7.892   7.940 8.033 8.049 7.990 8.043 8.056  
CCSD=FULL         7.784         7.970   7.886   7.938 8.033 8.042 7.990 8.041 8.044  
CCSD(T)         7.798 7.827 7.846 7.827       7.911   7.958 8.069 8.092 8.016 8.083 8.100 8.067
CCSD(T)=FULL         97.020             7.905   7.956 8.069 8.084 8.016 8.081 8.088  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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 8.232
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.