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Calculated Ionization Energy for SiF2 (Silicon difluoride)

Experimental Ionization Energy is 10.78 ± 0.05 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 PM6  
composite G2 10.911
G3 10.937
G3B3 10.935
G4 10.894
CBS-Q 10.841

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 6.512 10.192 9.655 10.802 9.659 9.659 9.850 9.821 9.821 9.487 9.825 10.044 9.620 9.955 9.641
ROHF   10.247 9.694 10.871 9.695 9.695 9.885 9.858 9.858     10.088 9.653 9.993 9.673
density functional LSDA 7.364 10.893 10.893 11.765 11.078 11.078 11.450 11.318 11.318 11.025   11.347 11.256 11.533 11.316
BLYP 6.624 10.401 10.162 10.997 10.354 10.354 10.777 10.591 10.591 10.309   10.595 10.549    
B1B95 7.104 10.384 10.384 11.310 10.525 10.525 10.833 10.727 10.727 10.443   10.834 10.619 10.930 10.668
B3LYP 7.045 10.765 10.470 11.368 10.617 10.617 10.976 10.837 10.837 10.544 10.938 10.897 10.759 11.058 10.828
B3LYPultrafine         10.617                   10.828
B3PW91 7.122 10.747 10.419 11.349 10.554 10.554 10.861 10.766 10.766 10.463   10.851 10.656   10.702
mPW1PW91 7.133 10.753 10.411 11.358 10.536 10.536 10.838 10.738 10.738 10.438   10.837 10.619 10.922 10.669
M06-2X 7.196 10.830 78.807 11.401 10.500 10.500 10.791 10.730 10.730 10.412   10.832 10.670 10.903 10.713
PBEPBE 6.769 10.499 10.235 11.089 10.405 10.405 10.783 10.623 10.623 10.347   10.663 10.558 10.858 10.639
HSEh1PBE 7.054 10.717 10.387 11.319 10.512 10.512   10.715 10.715 10.420   10.811 10.608 10.906 10.660
TPSSh         10.425   10.742           10.535    
wB97X-D     10.434   10.617   10.930   10.839   10.880 10.965 10.711   10.746
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 6.213 10.162 9.892 10.835 10.178 10.178 10.538 10.316 10.316 10.239 10.465 10.447 10.439 10.690 10.558
MP2=FULL 6.207 10.166 9.914 10.839 10.202 10.202 10.561 10.345 10.345 10.282   10.452 10.465 10.699 10.585
MP3         10.402                    
MP3=FULL         10.420   10.740                
MP4   10.210     10.354       10.490       10.635    
B2PLYP         10.437         10.407     10.609   10.697
Configuration interaction CID   10.298 10.043 10.972 10.209     10.326              
CISD   10.252 10.000 10.917 10.183     10.304              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   10.251 10.087 10.922 10.368 10.368 10.723 10.516 10.516 10.447   10.665 10.630 10.880 10.730
Coupled Cluster CCD   10.355 10.180 11.051 10.438 10.438 10.775 10.582 10.582 10.500   10.753 10.677 10.932 10.767
CCSD         10.399         10.467     10.647   10.743
CCSD=FULL         10.410         10.482     10.651   10.747
CCSD(T)=FULL         10.403               10.672 10.920 10.787
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 aug-cc-pVDZ aug-cc-pVTZ

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 11.237 9.871 11.081 9.842 10.974 10.897
density functional B3LYP 11.807 10.842 11.667 10.817 11.600 11.523
Moller Plesset perturbation MP2 11.402 10.534 11.284 10.529 11.111 11.054
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.