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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for BrF (Bromine monofluoride)

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
semi-empirical PM6  
composite G4 2.213

Electron Affinities 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 -7.668 1.683 1.220 2.487 1.701 1.701   2.323 2.323 1.376 2.218 2.006 1.963 2.215 2.034
density functional LSDA -3.737 8.362 1.134 2.479 1.875 1.875 2.952 2.598 2.598 1.680   2.110 2.502 2.998  
SVWN   1.430     1.875   2.952                
BLYP   1.016 0.738 2.027 1.512 1.512 2.654 2.222 2.222 1.341   1.731 2.191    
B1B95 -3.607 7.466 0.911 2.194 1.734 1.571 2.455 2.185 2.185 1.357   1.825 2.166 2.623  
B3LYP   1.349 1.069 2.335 1.770 1.770 2.749 2.429 2.429 1.572 2.674 2.006 2.333 2.795 2.655
B3PW91   1.447 1.136 2.391 1.787 1.787 2.642 2.390 2.390 1.580   2.039 2.260    
mPW1PW91 -8.818 1.445 1.133 2.388 1.769 1.769 2.619 2.363 2.363 1.555   2.027 2.219    
M06-2X         1.659                    
PBEPBE   1.143 0.828 2.129 1.559 1.559 2.615 2.222 2.222 1.378   1.799 2.153    
PBE1PBE         1.714                    
HSEh1PBE         1.726                    
TPSSh             2.570                
Moller Plesset perturbation MP2   0.395 0.485 1.244 1.106 1.106 2.126 1.528 1.528 1.042 1.920 1.290 1.671 2.218 2.137
MP2=FULL   0.390 0.478 1.225 1.095 1.095 2.111 1.552 1.552 0.994   1.282 1.645    
MP3         1.232                    
MP3=FULL         1.211   2.137                
MP4   0.437     1.071               1.641    
B2PLYP         1.513               2.047    
Configuration interaction CID   0.572 0.599 1.453 1.216     1.655              
CISD   0.602 0.584 1.541 1.238     1.683              
Quadratic configuration interaction QCISD   0.565 0.524 1.556 1.257 1.257 2.211 1.735 1.735 1.170   1.444 1.791    
QCISD(T)         1.188                    
Coupled Cluster CCD   0.480 0.517 1.370 1.188 1.188 2.131 1.614 1.614 1.123   1.360      
CCSD         9.518                    
CCSD(T)                       1.349 1.741 2.262 2.187

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2.962   2.913   2.626 3.017
density functional B3LYP 2.996   3.000   2.743 2.996
Moller Plesset perturbation MP2 1.900   1.894   1.599 1.756
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.