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 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 0.409     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  
BLYP -1.799 0.443 0.372 0.423 0.338 0.338 0.689 0.543 0.543 0.331              
B1B95 -1.696   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 0.583 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     0.373   0.339                        
PBEPBE -1.625 0.610 0.534 0.595 0.495 0.495 0.798 0.672 0.672 0.476     0.585        
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   0.686   0.594     0.275   0.686 0.574   0.670
B97D3   0.382     0.245   0.567   0.433   0.550       0.419   0.551
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 -2.002 0.415 0.375 0.407 0.353 0.353 0.644 0.539 0.539 0.356   0.208 0.461 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 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         0.679   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.