National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 SF (Monosulfur monofluoride)

Experimental Ionization Energy is 10.1 ± 0.2 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 G3 10.145
G3B3 10.150
G4 10.176
CBS-Q 10.118

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 6.295 9.628 9.248 9.874 9.156 9.156 9.313 9.287 9.287 9.033 9.301 9.358 9.126 9.113 9.371 9.162 9.126
density functional LSDA 7.155 7.150 10.449 11.024 10.527 10.527 10.799 10.730 10.730 10.457   10.648 10.663   10.823 10.719  
SVWN   10.703     10.527   10.799       10.791            
BLYP 6.489 9.961 9.730 10.290 9.827 9.827 10.144 10.048 10.048 9.757   9.934 9.971        
B1B95 6.924 7.017 9.982 10.623 9.962 10.015 10.251 10.206 10.206 9.928   10.163 10.021        
B3LYP 6.949 10.325 10.041 10.646 10.093 10.092 10.359 10.282 10.282 10.003 10.338 10.221 10.185 10.195 10.382 10.250 10.221
B3LYPultrafine         10.091                     10.249  
B3PW91 7.027 10.349 10.054 10.639 10.069 10.069 10.297 10.247 10.247 9.980   10.219 10.135        
mPW1PW91 7.046 10.312 10.036 10.637 10.018 10.018 10.245 10.197 10.225 9.952   10.167 10.074        
M06-2X     -54.910   10.125                        
PBEPBE 6.616 10.070 9.826 10.380 9.895 9.895 10.174 10.097 10.097 9.825   10.016 10.004        
PBE1PBE         10.004                        
HSEh1PBE   11.983     10.069   10.298           10.130        
TPSSh         9.992   10.227     9.909     10.069        
wB97X-D     10.110   10.086   10.310   10.267   10.281 10.310 10.130     10.173  
B97D3   10.059     9.850       10.055             10.008  
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 5.980 9.621 9.437 9.985 9.503 9.503 9.759 9.645 9.645 9.709 9.767 9.724 9.883 10.008 9.967 10.005 10.058
MP2=FULL 5.975 9.623 9.437 9.985 9.498 9.498 9.752 9.649 9.649 9.699   9.725 9.881 10.012     10.059
MP3         9.588                        
MP3=FULL         9.579   9.800                    
MP4   9.599     9.485       9.625       9.949        
B2PLYP         9.832               10.013        
Configuration interaction CID   9.703 9.484 10.032 9.502     9.631                  
CISD   9.623 9.427 9.931 9.461     9.598                  
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   9.541 9.411 9.824 9.484 9.484 9.728 9.633 9.633 9.761   9.716 9.921        
QCISD(T)         9.489             9.708 9.938   9.980 10.069  
Coupled Cluster CCD   9.717 9.523 10.057 9.571 9.571 9.802 9.707 9.707 9.830   9.805 9.986   10.027 10.093  
CCSD         9.517                        
CCSD(T)                       9.721 9.949   9.990 10.078  
CCSD(T)=FULL         9.492                        
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   9.344   9.243 10.144 10.025
density functional B3LYP 10.918 10.299 10.804 10.216 10.896 10.797
Moller Plesset perturbation MP2 10.307 9.769 10.201 9.713 10.269 10.175
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.