National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-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 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 0.806 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           0.706            
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   0.773   0.701     0.698 0.773 0.703   0.768  
B97D3   0.583     0.435   0.640   0.531   0.616 0.535   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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-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      
B2PLYP=FULLultrafine         0.623               0.674 0.728   0.805  
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 0.809   0.862   0.634 0.169     0.645
density functional B3LYP 0.901   0.955   0.734 0.499     0.854
PBEPBE                 0.832
Moller Plesset perturbation MP2 0.789   0.847   0.592 0.143     0.675
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.