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Calculated Ionization Energy for SF5 (Sulfur pentafluoride)

Experimental Ionization Energy is 9.6 ± 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 9.754
G3 9.798
G3B3 9.795
CBS-Q 9.874

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF   10.909 9.703   9.560 9.560 9.835 9.983 9.983 8.846   9.864 9.044 10.178 9.185 9.914 9.196
density functional LSDA 6.330   9.556 12.407 10.039 10.039 10.769 10.805 10.805 9.553   10.906   10.552 10.242 10.903 10.359
BLYP 5.926 10.387 9.219 11.850 9.766 9.766 10.655 10.595 10.595 9.338   10.753   10.256 10.052    
B1B95 6.343   9.454 12.205 9.718 9.718 10.264 10.339 10.339 9.187   10.339   10.263 9.696 10.383 9.777
B3LYP 6.343 10.796 9.596 12.287 9.979 9.979 10.668 10.685 10.685 9.459   10.758 9.933 10.501 10.074 10.766 10.191
B3LYPultrafine         9.982                 10.504 10.072 10.768 10.188
B3PW91 6.417 10.853 9.627 12.308 9.925 9.925 10.489 10.573 10.573 9.397   10.572   10.457 9.932    
mPW1PW91 6.438 10.871 9.648 12.330 9.907 9.907 10.460 10.530 10.530 9.370   10.518   10.446 9.878 10.566 9.960
M06-2X 6.213 10.928 9.746 12.305 9.807 9.807 10.313 10.462 10.462 9.258   10.467   10.320 9.887 10.376 9.952
PBEPBE 6.011 10.445 9.235 11.894 9.699 9.699 10.469 10.455 10.455 9.273   10.564 9.780 10.210 9.899 10.579 10.054
PBEPBEultrafine         9.701                 10.213 9.896 10.581  
PBE1PBE 6.333   9.561 12.256 9.826 9.826 10.385 10.450 10.450 9.300   10.463   10.372 9.814 10.498 9.905
HSEh1PBE 6.345 10.798 9.572 12.270 9.854 9.854   10.486 10.486 9.320   10.508   10.394 9.852 10.532 9.941
TPSSh         9.851   10.448     9.369         9.902    
wB97X-D     9.613   9.861   10.395   10.484     10.430   10.399 9.772   9.824
B97D3                     9.925            
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 4.549 9.915 8.885 11.152 9.463 9.463 10.062 9.876 9.876 8.967   10.012 9.336 9.890 9.441 10.231 9.635
MP2=FULL 4.545 9.910 8.878 11.155 9.433 9.433 10.031 9.878 9.878 8.918   10.012   9.874 9.419 10.193 9.588
MP3         9.613                        
MP3=FULL         9.582   10.083                    
MP4   9.853     9.455       9.870     10.016   9.874 9.457    
MP4=FULL   9.850     9.425       9.870         9.860 9.435 10.256  
Configuration interaction CID   10.364 9.277 11.855 9.588     9.957                  
CISD   10.355 9.257 11.854 9.579     9.953                  
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   10.078 9.063   9.587 9.587 10.163 9.993 9.993 9.085   10.086   10.028 9.519 10.332 9.701
QCISD(T)         9.536             10.070   9.964 9.514 10.338  
Coupled Cluster CCD   10.074 9.126 11.337 9.612 9.612 10.131 9.997 9.997 9.088   10.071   10.052 9.511 10.290 9.664
CCSD         9.602             10.087   10.043 9.524 10.323  
CCSD=FULL         9.572             10.087   10.028 9.501    
CCSD(T)         9.542                 9.970 9.514 10.333  
CCSD(T)=FULL         9.511                     10.292  
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 aug-cc-pVDZ aug-cc-pVTZ

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           9.910   9.896    
density functional B3LYP         13.212 10.644 13.154 10.644 12.968 12.879
Moller Plesset perturbation MP2         11.966 10.129 11.921 10.103 11.644 11.646
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.