National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for SiF (silicon monofluoride)

Experimental Ionization Energy is 7.54 ± 0.16 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 7.356
G3 7.405
G4 7.405
CBS-Q 7.316

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
hartree fock HF 3.322 7.119 6.875 7.503 6.921 6.921 7.104 7.033 7.033 6.925 7.091 7.186 7.017 7.017 7.188 7.050 7.025
density functional LSDA 3.993 5.114 7.608 8.160 7.726 7.726 7.978 7.864 7.864 7.718   7.895 7.861   8.025    
SVWN   7.827     7.726   7.978       7.953            
BLYP 3.393 7.184 6.991 7.530 7.123 7.123 7.411 7.258 7.258 7.125   7.283 7.272        
B1B95 3.650 4.877 7.143 7.767 7.216 7.263 7.495 7.393 7.393 7.249   7.453 7.308        
B3LYP 3.720 7.455 7.233 7.810 7.344 7.342 7.595 7.469 7.469 7.333 7.563 7.524 7.464 7.475 7.645 7.521 7.493
B3LYPultrafine         7.342                     7.521  
B3PW91 3.835 7.548 7.323 7.891 7.421 7.421 7.648 7.548 7.548 7.415   7.613 7.533        
mPW1PW91 3.848 7.527 7.328 7.909 7.401 7.401 7.626 7.524 7.550 7.420   7.595 7.507        
M06-2X     7.190   7.190                        
PBEPBE 3.564 7.376 7.182 7.717 7.310 7.310 7.573 7.435 7.435 7.314   7.478 7.443        
PBE1PBE         7.397                        
HSEh1PBE   7.517     7.390   7.619           7.498        
TPSSh         7.420   7.650     7.424     7.539        
wB97X-D     7.234   7.319       7.445       7.415     7.455  
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
Moller Plesset perturbation MP2 2.601 6.755 6.681 7.148 6.861 6.861 7.124 6.959 6.959 7.031 7.114 7.115 7.165 7.225 7.286 7.249 7.254
MP2=FULL 2.583 6.752     6.854 6.854 7.114 6.956 6.956     7.110   7.199      
MP3         6.926                        
MP3=FULL         6.918   7.153                    
MP4         6.844               7.233        
B2PLYP         7.117               7.302        
Configuration interaction CID         6.920     7.024                  
CISD         6.911                        
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
Quadratic configuration interaction QCISD   6.729     6.890 6.890 7.147 6.997 6.997     7.197 7.268        
QCISD(T)         6.882                        
Coupled Cluster CCD         6.905     7.009       7.211          
CCSD         6.905                        
CCSD(T)                       7.191 7.279   7.371 7.364  
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

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 7.926 7.174   7.106 7.924 7.550
density functional B3LYP 8.188   8.002     7.864
Moller Plesset perturbation MP2 7.577 7.193 7.405 7.134 7.568 7.260
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.