National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 0.645   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  
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   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 0.854 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     0.480   0.602                        
PBEPBE -9.200 0.823 0.691 0.816 0.736 0.736 0.925 0.838 0.838 0.713     0.832   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   0.773   0.701     0.698   0.773 0.703   0.768
B97D3   0.583     0.435   0.640   0.531   0.616       0.543   0.639
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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 0.675 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.