National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IIExperimental data
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XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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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
semi-empirical AM1  
PM3  
PM6  
composite G2 7.860
G3 7.935
G3B3 7.938
G3MP2 7.907
G4 7.930
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 4.098 7.542 7.489 7.522 7.451 7.445 7.457 7.462 7.449 7.478 7.462 7.485 7.493 7.492 7.493 7.493 7.493  
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    
SVWN   8.564       8.468 8.492 8.491 8.489 8.472 8.495 8.489 8.502   8.507 8.501    
BLYP 4.739 7.898 7.842 7.887 7.818 7.815 7.850 7.840 7.834 7.819 7.845 7.833 7.845   7.868 7.851    
B1B95 4.781 6.150 7.884 7.946 7.869 7.862 7.884 7.927 7.873 7.860 7.875 7.874 7.875   7.892 7.877    
B3LYP 4.918 8.083 8.022 8.068 7.992 7.988 8.015 8.008 8.001 7.992 8.011 8.009 8.013 8.012 8.032 8.015 8.012  
B3LYPultrafine   8.083     7.992 7.988 8.015 8.008     8.011 8.009 8.013   8.031 8.015    
B3PW91 5.021 8.190 8.134 8.159 8.091 8.089 8.105 8.102 8.094 8.095 8.100 8.109 8.108   8.115 8.106    
mPW1PW91 5.003 8.162 8.124 8.156 8.071 8.069 8.086 8.083 8.091 8.093 8.098 8.086 8.087   8.111 8.105    
M06-2X 4.783 7.919 7.819 7.921 7.819 7.815 7.837 7.836 7.826 7.818 7.819 7.807 7.824   7.829 7.830    
PBEPBE 4.904 8.110 8.062 8.092 8.036 8.033 8.059 8.048 8.041 8.039 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 8.100 8.100 8.133 8.067 8.067 8.081 8.077 8.068 8.071 8.076 8.083 8.084   8.092 8.084    
HSEh1PBE 4.936 8.147 8.093 8.123 8.057 8.054 8.072 8.067 8.059 8.061 8.067 8.075 8.074   8.084 8.073    
TPSSh   8.173 8.116 8.151 8.086 8.083 8.097 8.097   8.087 8.091 8.092 8.093   8.094 8.092    
wB97X-D     8.019   7.958   7.972   7.963   7.965 7.555 7.969     7.967    
B97D3   8.014     7.936       7.947             7.953    
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 3.878 7.467 7.569 7.449 7.539 7.545 7.560 7.560 7.571 7.738 7.627 7.674 7.787 7.816 7.720 7.802 7.826  
MP2=FULL 3.859 7.464 7.563 7.446 7.533 7.540 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 7.862   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 7.795 7.791 7.790 7.847 7.816 7.834 7.876   7.866 7.883    
B2PLYP=FULL 4.497 7.807 7.802 7.793 7.773 7.772 7.793 7.790 7.788 7.846 7.814 7.834 7.876   7.865 7.882    
Configuration interaction CID   7.378 7.535 7.360 7.505     7.528                    
CISD     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) 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   7.362 45.426 7.344 7.519 7.522 7.537 7.544 7.551 7.780 7.629 7.689 7.834   7.750 7.848    
QCISD(T)                     7.644 7.704 7.870   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   7.727 7.819    
CCSD         7.517         7.777 7.627 7.687 7.831 7.855 7.748 7.845 7.861  
CCSD=FULL         7.513         7.777 7.619 7.684 7.827 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           7.633 7.699 7.863 7.888 7.767 7.879 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) 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 7.646 7.567 7.531 7.484 7.847 7.509
density functional B3LYP 8.170 8.086 8.042 7.979 8.361 8.038
Moller Plesset perturbation MP2 7.535 7.692 7.445 7.624 7.718 7.432
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.