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 LiBr (Lithium Bromide)

Experimental Electron Affinity is 0.66 ± 0.04 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 0.755
G4 0.757
CBS-Q 0.711

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 -1.844 0.461 0.363 0.443 0.328 0.328 0.606 0.538 0.538 0.315 0.162     0.625 0.598
density functional LSDA -1.274 7.907 0.867 0.930 0.825 0.825 1.115 1.018 1.018 0.809   0.963 0.991 1.118  
SVWN   0.946     0.825   1.115       0.836        
BLYP -1.799 0.443 0.372 0.423 0.338 0.338 0.689 0.543 0.543 0.331          
B1B95 -1.696 6.783 0.380 0.456 0.442 0.355           0.491 0.550 0.703  
B3LYP -1.599 0.595 0.515 0.581 0.482 0.482 0.791 0.676 0.676 0.471 0.452 0.624 0.654 0.802 0.765
B3LYPultrafine         0.482                   0.764
B3PW91 -1.519 0.650 0.565 0.643 0.529 0.529 0.788 0.700 0.700 0.508          
mPW1PW91 -1.526 0.647 0.561 0.639 0.524 0.524 0.788 0.694 0.694 0.501          
M06-2X     0.339   0.339                    
PBEPBE -1.625 0.610 0.534 0.595 0.495 0.495 0.798 0.672 0.672 0.476          
PBE1PBE         0.513                    
HSEh1PBE   0.628     0.505   0.780           0.653    
TPSSh         0.462   0.715     0.431     0.589    
wB97X-D     0.424   0.396       0.594       0.574   0.670
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 -2.002 0.415 0.375 0.407 0.353 0.353 0.644 0.539 0.539 0.356 0.208 0.490 0.540 0.678 0.647
MP2=FULL -2.003 0.416 0.375 0.407 0.349 0.349 0.639 0.537 0.537 0.338     0.527    
MP3         0.357                    
MP3=FULL         0.353   0.642                
MP4   0.417     0.354       0.543            
B2PLYP         0.366                    
Configuration interaction CID   0.433     0.354                    
CISD   0.428     0.355                    
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   0.426   0.418 0.360 0.360 0.650 0.549 0.549 0.367   0.498 0.551    
QCISD(T)         0.359                    
Coupled Cluster CCD   0.432   0.424 0.359 0.359 0.648 0.547 0.547 0.364   0.497      
CCSD(T)                       0.497 0.554 0.692 0.663
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 0.679   0.725   0.615 0.703
density functional B3LYP 0.780   0.825   0.763 0.843
Moller Plesset perturbation MP2 0.663   0.709   0.570 0.685
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.