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Release 22May 2022
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for LiF (lithium fluoride)

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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
composite G2 0.392
G3 0.467
G3B3 0.474
G4 0.464
CBS-Q 0.379
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -2.244 -0.034 -0.034 -0.042 -0.100 -0.100 0.339 0.150 0.150 -0.062   -0.243 0.124 0.159 0.227 0.337 0.319 0.314 0.159 0.323
density functional LSDA -1.565 0.533 0.533 0.507 0.437 0.437 0.858 0.634 0.634 0.483     0.632 0.651   0.846 0.812   0.651  
BLYP -2.094 0.043 0.043 0.021 -0.035 -0.035 0.458 0.169 0.167 0.017     0.160 0.193            
B1B95 -2.052 0.021 0.021 -0.000 -0.015 -0.058   0.149 0.149 -0.025     0.143 0.222   0.429 0.411   0.222  
B3LYP -1.928 0.160 0.160 0.149 0.087 0.087 0.543 0.291 0.291 0.137   0.044 0.286 0.315 0.391 0.531 0.498 0.495 0.315  
B3LYPultrafine         0.087                       0.497      
B3PW91 -1.860 0.217 0.217 0.195 0.122 0.122 0.532 0.321 0.321 0.152     0.313 0.333            
mPW1PW91 -1.872 0.236 0.211 0.186 0.138 0.138 0.549 0.339 0.316 0.144     0.310 0.326         0.326  
M06-2X     -0.039   -0.105           0.286                  
PBEPBE -1.931 0.216 0.216 0.183 0.116 0.116 0.554 0.308 0.308 0.146     0.302 0.321         0.321  
PBE1PBE         0.107                              
HSEh1PBE   0.192     0.097   0.523             0.313            
TPSSh         0.077   0.463     0.075       0.254            
wB97X-D     0.040   -0.039   0.419   0.198     -0.193 0.526 0.224     0.401      
B97D3   -0.011     -0.132   0.351   0.073   0.310 -0.306   0.096     0.316      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -2.400 -0.082 -0.082 -0.075 -0.107 -0.107 0.371 0.134 0.134 -0.040   -0.225 0.106 0.180 0.264 0.376 0.358   0.180  
MP2=FULL -2.401 -0.081 -0.081 -0.074 -0.109 -0.109 0.358 0.135 0.135 -0.041     0.106 0.177 0.259   0.352      
MP3         -0.088                              
MP3=FULL         -0.089   0.357                          
MP4   -0.078     -0.098       0.142         0.189            
B2PLYP         -0.053                 0.198            
B2PLYP=FULLultrafine         -0.054               0.155 0.197     0.380      
Configuration interaction CID   -0.055 -0.055 -0.051 -0.090     0.150                        
CISD   -0.058 -0.058 -0.054 -0.091     0.149                        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   -0.058 -0.058 -0.056 -0.088 -0.088 0.378 0.152 0.152 -0.023     0.125 0.193         0.193  
QCISD(T)         -0.084               0.128 0.197   0.391 0.372      
Coupled Cluster CCD   -0.055 -0.055 -0.051 -0.088 -0.088 0.374 0.152 0.152 -0.028     0.125 0.189   0.377 0.358      
CCSD         -0.087                              
CCSD(T)                         0.128 0.197 0.278 0.389 0.371   0.197  
CCSD(T)=FULL         -0.086                   0.273          
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z 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 0.307 0.252 0.283 0.229 0.209 0.245     0.010
density functional B3LYP 0.402 0.355 0.396 0.343 0.369 0.386     0.205
PBEPBE                 0.217
Moller Plesset perturbation MP2 0.287 0.254 0.283 0.243 0.190 0.227     0.042
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.