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Calculated Electron Affininty for BrF (Bromine monofluoride)

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Please note! These calculated electron affinity 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.
Electron Affinities in eV
Methods with predefined basis sets
composite G3B3 2.134
G4 2.213

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 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-pVTZ daug-cc-pVTZ
hartree fock HF     1.701           2.218       2.024
density functional BLYP     1.512                    
B3LYP                 2.674        
B3LYPultrafine                       2.662  
M06-2X   0.942 1.659                    
PBE1PBE     1.714                    
HSEh1PBE 1.392   1.728 2.597             2.200    
TPSSh     1.697 2.570     1.501       2.190    
wB97X-D   1.101 1.731 2.590   2.301     2.503 -63.745 2.161 2.434  
B97D3 1.334   1.712 2.695   2.363   2.635 2.610   2.286 2.620  
3-21G 3-21G* 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-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     1.106   1.528       1.920        
MP3=FULL     1.211 2.137                  
MP4                     1.641    
B2PLYP     1.513               2.047    
3-21G 3-21G* 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-pVTZ daug-cc-pVTZ

Electron Affinities 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                 1.933
density functional B3LYP                 2.469
PBEPBE                 2.303
Moller Plesset perturbation MP2                 1.848
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.