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 NaBr (Sodium Bromide)

Experimental Electron Affinity is 0.788 ± 0.01 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 PM6  
composite G2 0.759
G3B3 0.853
G4 0.862
CBS-Q 0.813

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 -10.092 0.615 0.484 0.643 0.551 0.551 0.719 0.666 0.666 0.545 0.652   0.658 0.737 0.723
density functional LSDA -8.707 8.329 1.026 1.202 1.116 1.116 1.284 1.216 1.216 1.096   1.165 1.208 1.290  
SVWN   1.166     1.116   1.284       1.242        
BLYP -9.136 0.659 0.540 0.683 0.617 0.617 0.834 0.730 0.730 0.602     0.732    
B1B95 -8.868 7.105 0.483 0.591 0.602 0.500       0.492   0.600 0.691 0.788  
B3LYP -9.049   0.675 0.833 0.755 0.755 0.943 0.862 0.862 0.739 0.884 0.806 0.859 0.955 0.935
B3LYPultrafine                             0.935
B3PW91 -9.131 0.838 0.699 0.848 0.757 0.757 0.913 0.856 0.856 0.735     0.846    
mPW1PW91 -9.198 0.838 0.697 0.837 0.743 0.743 0.905 0.843 0.843 0.723     0.834    
M06-2X     0.602   0.602                    
PBEPBE -9.200 0.823 0.691 0.816 0.736 0.736 0.925 0.838 0.838 0.713     0.836    
PBE1PBE         0.745                    
HSEh1PBE   0.829     0.739   0.907           0.834    
TPSSh         0.677   0.820     0.646     0.751    
wB97X-D     0.523   0.590       0.701       0.703   0.768
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 -10.157 0.578 0.490 0.613 0.565 0.565 0.744 0.653 0.653 0.573 0.664 0.617   0.776  
MP2=FULL -10.153 0.580 0.493 0.614 0.569 0.569 0.747 0.663 0.663 0.582          
MP3         0.568                    
MP3=FULL         0.574   0.751                
MP4   0.579     0.565       0.655            
B2PLYP         0.621               0.728    
Configuration interaction CID   0.593     0.567                    
CISD   0.588     0.567                    
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   0.586   0.620 0.570 0.570 0.749 0.661 0.661 0.582   0.623 0.686    
QCISD(T)         0.568                    
Coupled Cluster CCD   0.592   0.626 0.570 0.570 0.748 0.660 0.660 0.580   0.623 0.683    
CCSD         0.571                    
CCSD(T)                       0.622 0.687 0.788 0.772
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 0.809   0.862   0.634 0.169
density functional B3LYP 0.901   0.955   0.734 0.499
Moller Plesset perturbation MP2 0.789   0.847   0.592 0.143
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.