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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  
PM6  
composite 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   0.319 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     0.651
SVWN   0.533     0.437   0.858                      
BLYP -2.094 0.043 0.043 0.021 -0.035 -0.035 0.458 0.167 0.167 0.017                
B1B95 -2.052 0.021 0.021 -0.000 -0.015 -0.058   0.149 0.149 -0.025   0.143 0.222         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   0.497 0.495 0.315
B3LYPultrafine         0.087                          
B3PW91 -1.860 0.217 0.217 0.195 0.122 0.122 0.532 0.321 0.321 0.152                
mPW1PW91 -1.872 0.236 0.211 0.186 0.138 0.138 0.549 0.339 0.316 0.144     0.326         0.326
M06-2X         -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         0.097                          
TPSSh             0.463                      
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   -0.081     -0.109 -0.109 0.358 0.135 0.135       0.177 0.259        
MP3         -0.088                          
MP3=FULL         -0.089   0.357                      
MP4         -0.098               0.189          
B2PLYP         -0.053               0.198          
Configuration interaction CID         -0.090     0.150                    
CISD         -0.091                          
Quadratic configuration interaction QCISD   -0.058     -0.088 -0.088 0.378 0.152 0.152     0.125 0.193         0.193
QCISD(T)         -0.084                          
Coupled Cluster CCD         -0.088     0.152       0.125            
CCSD         -0.087                          
CCSD(T)                       0.128 0.197   0.389 0.371   0.197

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.