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Release 17bSeptember 2015
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 AM1  
PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
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
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
SVWN   0.533     0.437   0.858       0.406              
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     -0.106   -0.105                          
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     0.076     0.254          
wB97X-D     0.041   -0.039       0.195       0.222     0.400    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
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          
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

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 0.307 0.252 0.283 0.229 0.209 0.245
density functional B3LYP 0.402 0.355 0.396 0.343 0.369 0.386
Moller Plesset perturbation MP2 0.287 0.254 0.283 0.243 0.190 0.227
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.