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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for NaF (sodium fluoride)

Experimental Electron Affinity is 0.52 ± 0.01 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 PM6  
composite G4 0.596
CBS-Q 0.511

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 -12.102 0.196 0.136 0.272 0.212 0.212 0.474 0.311 0.311 0.223 0.314 0.301 0.371 0.441   0.477 0.464 0.371
density functional LSDA -10.927 1.499 0.727 0.870 0.804 0.804 1.038 0.864 0.864 0.796   0.874 0.927   1.046     0.927
SVWN   0.797     0.804   1.038                      
BLYP -11.439 0.306 0.240 0.366 0.316 0.316 0.613 0.376 0.376 0.313                
B1B95 -11.443 0.921 0.180 0.279 0.280 0.222 0.482 0.274 0.274 0.282   0.297 0.346         0.346
B3LYP -11.263 0.428 0.358 0.495 0.435 0.436 0.711 0.504 0.504 0.437 0.568 0.510 0.578 0.658   0.702 0.699 0.578
B3LYPultrafine         0.435                          
B3PW91 -11.311 0.460 0.388 0.506 0.437 0.437 0.674 0.506 0.506 0.425                
mPW1PW91 -11.353 0.495 0.387 0.494 0.455 0.455 0.696 0.527 0.498 0.418     0.558         0.558
M06-2X         0.257                          
PBEPBE -11.463 0.471 0.401 0.499 0.439 0.439 0.698 0.500 0.500 0.422   0.508 0.567         0.567
PBE1PBE         0.427                          
HSEh1PBE         0.419                          
TPSSh             0.593                      
Moller Plesset perturbation MP2 -12.287 0.140 0.080 0.237 0.189 0.189 0.500 0.280 0.280 0.207 0.317 0.266 0.367 0.458 0.513 0.507   0.367
MP2=FULL   0.148     0.199 0.199 0.496 0.300 0.300       0.386 0.460        
MP3         0.208                          
MP3=FULL         0.219   0.496                      
MP4         0.191               0.369          
B2PLYP         0.279               0.436          
Configuration interaction CID         0.206     0.297                    
CISD         0.204                          
Quadratic configuration interaction QCISD   0.156     0.201 0.201 0.502 0.291 0.291     0.278 0.376         0.376
QCISD(T)         0.206                          
Coupled Cluster CCD         0.206     0.297       0.283            
CCSD         0.205                          
CCSD(T)                       0.281 0.378   0.520 0.514   0.378

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 0.366 0.349 0.486 0.431 0.202 -0.521
density functional B3LYP         0.297 -0.193
Moller Plesset perturbation MP2 0.346 0.339 0.481 0.431 0.176 -0.561
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.