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Calculated Electron Affininty for PF6 (Hexafluorophosphate neutral)

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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
composite G2 8.389
G3 8.370
G3B3 8.057
G4 7.901
CBS-Q 8.312

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF       8.034 7.235 7.235 7.635 7.673 7.673 7.010 7.691 7.523 7.353 7.568 7.415 7.406
density functional LSDA -0.577     7.509 6.579   7.783 7.560           7.711    
BLYP -1.304 5.225   6.474   5.932   6.727 6.727              
B1B95 -0.227   6.147 7.428 6.797 6.797 7.564 7.409 7.409 6.724 7.580 7.040 7.234 7.551 7.434  
B3LYP -0.436 6.133 6.020 7.308 6.738 6.738 7.630     6.699 7.627 6.952 7.270 7.616 7.524  
B3LYPultrafine   6.145     6.740 6.740 7.631       7.630 6.954 7.267 7.616 7.521  
B3PW91 -0.304 6.266 6.138 7.395 6.789 6.789 7.571 7.415 7.415 6.720 7.583 7.023 7.247      
mPW1PW91 -0.197 6.377 6.240 7.483 6.857 6.857 7.624     6.776 7.620 7.098 7.279 7.606 7.482  
M06-2X 0.281 7.024 6.848   7.317 7.317 8.026     7.220 8.181 7.580 7.865 7.994 8.024  
PBEPBE -1.142 5.434   6.648 5.856 5.856 6.852     5.807   5.994   6.988    
PBEPBEultrafine   5.448     6.056   7.039 6.760     6.961 6.188   6.989    
PBE1PBE -0.302   6.165 7.426 6.796 6.796 7.573     6.718 7.581 7.039 7.230 7.559 7.443  
HSEh1PBE -0.317 6.281 6.147 7.406 6.786 6.786       6.711 7.582 7.022 7.225 7.554 7.436  
TPSSh   5.922 5.806 7.048 6.475 6.475 7.292 7.121   6.410 7.284 6.684 6.947 7.264 7.170  
wB97X-D     6.340   6.973   7.744       7.720 7.783 7.377   7.555  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2         8.151           8.435   8.353 8.517    
MP2=FULL                     8.441          
MP3                     8.278          
MP3=FULL                     8.283          
B2PLYP -0.335 6.352 6.225 7.486 6.941 6.941 7.776 7.535 7.535 6.921 7.767 7.156 7.457 7.782 7.716  
B2PLYP=FULL -0.335 6.354 6.226 7.489 6.943 6.943 7.778 7.538 7.538 6.921 7.769 7.157 7.462 7.781 7.727  
Configuration interaction CID   7.252 7.005                          
CISD   7.206 6.959                          
Quadratic configuration interaction QCISD(T)                     7.844     7.936    
Coupled Cluster CCD                     8.309     8.369    
CCSD         7.310           7.957 7.501   8.026    
CCSD=FULL         7.318           7.964 7.505   8.025    
CCSD(T)                           7.933    
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 aug-cc-pVDZ aug-cc-pVTZ 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   7.534   7.520         7.383
density functional B3LYP   7.275             7.385
PBEPBE                 6.561
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.