National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

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
composite G2 7.860
G3 7.935
G3B3 7.938
G3MP2 7.907
G4 7.931
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 4.098 7.542 7.489 7.522 7.451 7.445 7.456 7.462 7.449 7.477   7.462 7.485 7.493 7.492 7.493 7.492 7.493   7.491
density functional LSDA 5.308 6.565 8.507 8.535 8.468 8.468 8.492 8.491 8.489 8.472   8.495 8.489 8.502   8.508 8.501      
BLYP 4.739 7.898 7.843 7.886 7.818 7.815 7.851 7.840 7.835 7.820   7.845 7.833 7.845   7.868 7.852      
B1B95 4.781   7.882 7.946 7.869 7.862 7.884 7.881 7.873 7.860   7.875 7.874 7.875   7.893 7.877      
B3LYP 4.918 8.083 8.022 8.068 7.992 7.989 8.015 8.008 8.001 7.993   8.011 8.010 8.014 8.012 8.032 8.015 8.013    
B3LYPultrafine   8.083     7.991 7.988 8.015 8.008       8.011 8.009 8.013   8.031 8.015      
B3PW91 5.021 8.190 8.134 8.158 8.092 8.090 8.105 8.102 8.095 8.096   8.101 8.109 8.108   8.116 8.106      
mPW1PW91 5.003 8.162 8.124 8.156 8.072 8.070 8.087 8.083 8.092 8.093   8.098 8.086 8.088   8.112 8.105      
M06-2X 4.781 7.915 7.838 7.921 7.820 7.815 7.837 7.837 7.826 7.818 7.837 7.821 7.808 7.824   7.830 7.830      
PBEPBE 4.904 8.109 8.062 8.092 8.036 8.033 8.059 8.048 8.042 8.040   8.051 8.048 8.056   8.069 8.060      
PBEPBEultrafine   8.109     8.035 8.033 8.058 8.048       8.051 8.048 8.055   8.069 8.060      
PBE1PBE 4.938   8.101 8.133 8.068 8.067 8.082 8.077 8.069 8.072   8.077 8.084 8.085   8.092 8.084      
HSEh1PBE 4.935 8.147 8.093 8.123 8.057 8.054 8.072 8.067 8.059 8.062   8.067 8.075 8.074   8.084 8.074      
TPSSh 5.011 8.173 8.117 8.151 8.087 8.084 8.098 8.098 8.087 8.088   8.091 8.092 8.093 8.097 8.095 8.093 8.098    
wB97X-D 4.930 8.087 8.018 8.038 7.959 7.958 7.973 7.968 7.964 7.956   7.966 7.981 7.969 7.970 7.988 7.968 7.971    
B97D3   8.012     7.936   7.957   7.947   7.957 7.949   7.951     7.954     7.955
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 3.878 7.467 7.569 7.449 7.539 7.545 7.559 7.560 7.571 7.738   7.627 7.674 7.788 7.816 7.720 7.802 7.826    
MP2=FULL 3.859 7.464 7.563 7.446 7.533 7.539 7.553 7.556 7.567 7.734   7.616 7.671 7.782 7.802 7.717 7.796 7.811    
MP3         7.538   7.544         7.643 7.698 7.839            
MP3=FULL         7.531   7.551         7.630 7.694 7.831            
MP4   7.385             7.570     7.645 7.701 7.861   7.767 7.878      
MP4=FULL   7.382     7.527       7.565       7.697 7.855   7.761 7.870      
B2PLYP 4.503 7.808 7.804 7.794 7.775 7.774 7.796 7.791 7.790 7.847   7.816 7.834 7.877   7.866 7.883      
B2PLYP=FULL 4.497 7.807 7.802 7.793 7.773 7.773 7.794 7.790 7.789 7.846   7.814 7.834 7.876   7.865 7.882      
B2PLYP=FULLultrafine 4.497 7.807 7.802 7.793 7.773 7.773 7.794 7.790 7.789 7.846   7.814 7.833 7.876   7.865 7.882      
Configuration interaction CID   7.378 7.535 7.360 7.505     7.528                        
CISD   7.373 7.546 7.355 7.515     7.539                        
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   7.362 45.410 7.344 7.519 7.522 7.537 7.544 7.551 7.780   7.629 7.689 7.833   7.750 7.848      
QCISD(T)         7.529     7.556       7.644 7.704 7.871   7.773 7.888      
QCISD(T)=FULL         7.524   7.542           7.700 7.865 7.890 7.768 7.882 7.897    
QCISD(TQ)         7.531   7.550           7.707 7.877 7.909 7.778 7.896 7.916    
QCISD(TQ)=FULL         7.525   7.544           7.703 7.871   7.773 7.888      
Coupled Cluster CCD   7.368 7.536 7.349 7.507 7.511 7.526 7.531 7.539 7.753   7.612 7.669 7.806   7.726 7.819      
CCSD         7.517         7.777   7.627 7.687 7.830 7.855 7.748 7.845 7.861    
CCSD=FULL         7.513         7.777   7.619 7.684 7.828 7.846 7.743 7.841 7.852    
CCSD(T)         7.528 7.532   7.555       7.643 7.702 7.869 7.900 7.772 7.887 7.907 7.849  
CCSD(T)=FULL         7.523             7.632 7.699 7.863 7.888 7.767 7.880 7.895    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 7.646 7.567 7.532 7.484 7.847 7.509     7.487
density functional B3LYP 8.170 8.086 8.042 7.979 8.361 8.039     8.008
PBEPBE                 8.052
wB97X-D 8.110 8.017 7.970 7.904 8.333 8.028      
Moller Plesset perturbation MP2 7.535 7.692 7.445 7.624 7.718 7.432     7.781
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.