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Calculated Ionization Energy for FOO (Dioxygen monofluoride radical)

20 09 09 14 00
Experimental Ionization Energy is 12.6 ± 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 PM3  

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                       15.112          
density functional BLYP   12.083 12.083 12.567 11.960 11.960             11.964 12.183      
B3LYP   13.029 13.029 13.471 12.593 12.593 12.996 12.888   12.401   12.941     12.891    
B3LYPultrafine             12.997                    
B3PW91 9.785 13.128 13.128 13.468 12.559 12.559 12.877 12.818   12.361     12.618        
mPW1PW91   13.216     12.573     12.877           12.609      
M06-2X     13.528   12.656           12.784            
PBEPBE                     12.272            
PBE1PBE         12.527                        
HSEh1PBE   13.156     12.533   12.870             12.588      
TPSSh         12.362   12.698     12.179       12.445      
wB97X-D     13.240   12.584   12.885   12.884     12.793 12.512 12.551   12.608  
B97D3   12.489     12.099   12.492   12.335   12.361 12.412   12.221   12.335 12.325
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   11.300 11.300 11.526 12.014 11.423 11.637 12.204         11.295 11.594      
MP2=FULL           11.421 11.636 12.310             12.487    
B2PLYP         12.138                 12.447      
Configuration interaction CISD         12.136                        
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           11.928 12.228           11.859        
Coupled Cluster CCD         11.881                        
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
density functional B3LYP                 12.787
PBEPBE                 12.206
Moller Plesset perturbation MP2                 12.339
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.