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Release 22May 2022
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for SF2 (sulfur difluoride)

Experimental Ionization Energy is 10.08 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 PM3  
composite G2 10.175
G3 10.158
G3B3 10.167
G4 10.114
CBS-Q 10.099
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 7.059 10.260 9.391 10.812 9.285 9.285 9.531 9.530 9.530 8.926   9.507 9.593 9.094 9.053 9.572 9.143 9.071 9.134
density functional LSDA 6.752 10.525 10.006 11.190 10.227 10.227 10.703 10.590 10.590 10.056     10.440 10.413   10.728      
BLYP 6.163 9.807 9.334 10.465 9.573 9.573 10.111 9.949 9.949 9.399     9.769 9.764          
B1B95 7.058   9.738 11.008 9.945 9.838 10.222 10.151 10.151 9.619     10.078 9.882   10.249 9.970    
B3LYP 6.919 10.370 9.775 11.015 9.929 9.929 10.378 10.264 10.264 9.706   10.356 10.152 10.022 10.029 10.396 10.130 10.072  
B3LYPultrafine         9.929                       10.130    
B3PW91 6.995 10.418 9.802 11.031 9.910 9.910 10.298 10.233 10.233 9.684     10.151 9.960          
mPW1PW91 7.082 10.459 9.813 11.071 9.904 9.904 10.287 10.224 10.224 9.668     10.147 9.930          
M06-2X     10.067   10.089           10.164                
PBEPBE 6.268 9.929 9.431 10.564 9.628 9.628 10.109 9.980 9.980 9.454     9.840 9.771          
PBE1PBE         9.852                            
HSEh1PBE   10.397     9.854   10.244             9.891          
TPSSh         9.795   10.201     9.583       9.866          
wB97X-D     9.874   9.953   10.331   10.273     10.289 10.507 9.964     10.037    
B97D3   10.045     9.677   10.118   10.017   9.844 10.083   9.776     9.885   9.878
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 6.545 9.984 9.407 10.754 9.607 9.607 10.042 9.853 9.853 9.584   10.002 9.876 9.870   10.197 10.050    
MP2=FULL 6.539 9.983 9.404 10.751 9.593 9.593 10.026 9.858 9.858 9.560     9.872 9.864     10.032    
MP3         9.764                            
MP3=FULL         9.746   10.122                        
MP4   9.894     9.579       9.825         9.907          
B2PLYP         9.757                 9.891          
B2PLYP=FULLultrafine         9.753               9.996 9.889     10.021    
Configuration interaction CID   10.131 9.536 10.809 9.625     9.855                      
CISD   10.052 9.470 10.711 9.581     9.820                      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   9.877 9.411 10.453 9.604 9.604 10.020 9.865 9.865 9.623     9.885 9.885          
QCISD(T)         9.591               9.853 9.890   10.190      
Coupled Cluster CCD   10.115 9.583 10.826 9.739 9.739 10.130 9.984 9.984 9.743     10.026 9.995   10.292 10.145    
CCSD         9.652                            
CCSD(T)                         9.874 9.905   10.207 10.090    
CCSD(T)=FULL         9.591                            
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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   9.553 11.031 9.443 11.147 11.017     9.023
density functional B3LYP 11.474 10.270 11.354 10.193 11.386 11.289     9.990
PBEPBE                 9.754
Moller Plesset perturbation MP2 11.428 10.022 11.252 9.961 11.227 11.077     9.841
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.