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Calculated Ionization Energy for BrF (Bromine monofluoride)

Experimental Ionization Energy is 11.86 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 PM6  
composite G3B3 11.928
G4 11.897

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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 13.269 10.460 10.970   11.084 11.084 11.218 11.200 11.200 10.897   11.158 10.998 11.234 10.980 11.202 10.998
density functional LSDA 9.175 4.557 11.785 12.358 12.077 12.077 12.379 12.324 12.324 12.036       12.207 12.245 12.392  
BLYP   10.910 10.950   11.269 11.269 11.622     11.223       11.391 11.464    
B1B95 9.148   11.366 11.961 11.426 11.589 11.827 11.774 11.774 11.499       11.724 11.524 11.701 11.570
B3LYP   11.419 11.414 12.007 11.668 11.668 11.948 11.893 11.893 11.584   11.928 11.821 11.802 11.782 11.954 11.840
B3LYPultrafine                                 11.839
B3PW91   11.510 11.487 12.059 11.695 11.695 11.925 11.886 11.886 11.597       11.837 11.756    
mPW1PW91 14.602 11.539 11.502 12.079 11.696 11.696 11.923 11.885 11.885 11.587       11.839 11.745    
M06-2X     11.593   11.815                        
PBEPBE   11.082 11.105 11.666 11.384 11.384 11.692 11.611 11.611 11.323     11.570 11.512 11.524    
PBE1PBE         11.652                        
HSEh1PBE   11.479     11.645   11.878               11.704    
TPSSh         11.571   11.812     11.480         11.657    
wB97X-D     11.515   11.691   11.913   11.857     11.867   11.913 11.715   11.753
B97D3   11.141     11.408   11.688   11.631   11.617       11.532   11.594
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2   11.172 11.299 11.881 11.534 11.534 11.762 11.624 11.624 11.536   11.717 11.781 11.656   11.813  
MP2=FULL   11.169 11.297 11.869 11.541 11.541 11.767 11.662 11.662 11.542       11.654      
MP3         11.599                        
MP3=FULL         11.594   11.782                    
MP4   11.139     11.471                   11.694    
B2PLYP         11.562                   11.693    
Configuration interaction CID   11.214 11.279 11.865 11.488     11.560                  
CISD   11.069 11.202 11.662 11.435     11.514                  
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   10.863 11.099 11.417 11.413 11.413 11.635 11.490 11.490 11.471         11.641    
QCISD(T)         11.432                        
Coupled Cluster CCD   11.236 11.334 11.903 11.570 11.570 11.766 11.641 11.641 11.591       11.673      
CCSD         3.234                        
CCSD(T)                           11.531 11.674 11.729 11.786
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B3LYP         12.260   12.263   12.250 12.268
Moller Plesset perturbation MP2         12.236   12.205   12.154 12.165
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.