National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

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
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF   10.909 9.703   9.560 9.560 9.835 9.983 9.983 8.846   9.864 10.178 9.185 9.914 9.196 9.182
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 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 9.754 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 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           10.055
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-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    
B2PLYP=FULLultrafine         9.734               10.234 9.766   9.911  
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF   9.910   9.896         9.044
density functional B3LYP 13.212 10.644 13.154 10.644 12.968 12.879     9.933
PBEPBE                 9.780
Moller Plesset perturbation MP2 11.966 10.129 11.921 10.103 11.644 11.646     9.336
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.