return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

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 AM1  
PM3  
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF   10.909 9.703 12.517 9.560 9.560 9.835 9.983 9.983 8.846 9.864 10.178 9.185 9.914 9.196
density functional LSDA 6.330 9.556 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
SVWN   10.863     10.039 10.039 10.769 10.805 10.805 9.553   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 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 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 10.928 132.849 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 10.210 9.899 10.579 10.054
PBEPBEultrafine         9.701             10.213 9.896 10.581  
PBE1PBE 6.333 9.561 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
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 4.549 9.915 8.885 11.152 9.463 9.463 10.062 9.876 9.876 8.967 10.012 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   10.078 9.063 11.646 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) 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 13.353 9.910 13.219 9.896 13.240 12.875
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.