National Institute of Standards and Technology
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 Br2 (Bromine diatomic)

Experimental Electron Affinity is 2.42 eV
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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G3B3 2.597
G4 2.582

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 -10.235 2.275 1.528 2.852 2.069 2.069 2.456 2.453   1.946 2.437 2.288 2.277 2.625 2.345
density functional LSDA -1.882 16.290 1.974 3.237 2.551 2.551 3.092 3.108 3.108 2.434   2.754 2.959 3.229  
SVWN   2.691     2.551   3.092       3.141        
BLYP   2.129 1.566 2.669 2.167 2.167 2.794 2.732   2.083   2.353 2.633    
B1B95 -2.098 14.659 1.632 2.867 2.381 2.170 2.639 2.634 2.634 2.059   2.392 2.589 2.911  
B3LYP -2.066 2.438 1.817 2.982 2.396 2.396 2.935 2.912   2.297 2.940 2.591 2.785 3.069 2.883
B3LYPultrafine                             2.883
B3PW91   2.534 1.846 3.048 2.378 2.378 2.819 2.826   2.271   2.596 2.678    
mPW1PW91 -10.723 2.533 1.826 3.049 2.351 2.351 2.800 2.789   2.240   2.573 2.637    
M06-2X     2.332   2.332                    
PBEPBE   2.282 1.625 2.804 2.182 2.182 2.734 2.693   2.090   2.394 2.566    
PBE1PBE         2.300                    
HSEh1PBE   2.476     2.311   2.771           2.620    
TPSSh         2.319   2.767     2.215     2.630    
wB97X-D     1.818   2.359       2.783       2.632   2.702
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   1.829 1.428 2.432 2.049 2.049 2.523 2.322   1.998 2.391 2.151   2.754  
MP2=FULL   1.824 1.415 2.417 2.020 2.020 2.494 2.322   1.968   2.142      
MP3         2.045                    
MP3=FULL         2.016   2.491                
MP4   1.709     1.972               2.308    
B2PLYP         2.218               2.555    
Configuration interaction CID   1.767 1.435 2.377 2.045     2.331              
CISD   1.752 1.427 2.362 2.037     2.325              
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   1.706 1.392 2.320 2.025 2.025 2.508 2.302   2.021   2.118 2.347    
QCISD(T)         1.963                    
Coupled Cluster CCD   1.724 1.404 2.338 2.037 2.037 2.508 2.311   2.026   2.130      
CCSD         2.027                    
CCSD(T)                       2.050   2.723 2.515
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 3.134   3.134   3.004 3.197
density functional B3LYP 3.402   3.402   3.244 3.555
Moller Plesset perturbation MP2 2.796   2.796   2.508 2.862
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.