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XVII.C.1.

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 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) TZVP 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 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  
SVWN   11.737         12.379                
BLYP   10.910 10.950   11.269 11.269 11.622     11.223   11.391 11.464    
B1B95 9.148 4.811 11.366 11.961 11.426 11.589 11.827 11.774 11.774 11.499   11.724 11.524 11.701  
B3LYP   11.419 11.414 12.007 11.668 11.668 11.948 11.893 11.893 11.584 11.928 11.802 11.782 11.954 11.840
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         11.815                    
PBEPBE   11.082 11.105 11.666 11.384 11.384 11.692 11.611 11.611 11.323   11.512 11.524    
PBE1PBE         11.652                    
HSEh1PBE         11.645                    
TPSSh             11.812                
Moller Plesset perturbation MP2   11.172 11.299 11.881 11.534 11.534 11.762 11.624 11.624 11.536 11.717 11.656   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              
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

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
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.