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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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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 G3B3 2.134
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       2.884        
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 2.456
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
B3LYPultrafine                             2.662
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   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   1.387     1.726   2.597           2.197    
TPSSh         1.697   2.570     1.499     2.190    
wB97X-D     1.100   1.730       2.300       2.159   2.432
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
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              
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
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
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

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.