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Calculated Electron Affininty for PF6 (Hexafluorophosphate neutral)

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 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
hartree fock HF   6.917 6.702 8.034 7.235 7.235 7.635 7.673 7.673 7.010 7.691 7.523 7.353 7.568 7.415
density functional LSDA -0.577     7.509 6.579   7.783 7.560           7.711  
SVWN   6.215     6.803   7.783     6.542       7.723  
BLYP -1.304 5.225   6.474   5.932   6.727 6.727            
B1B95 -0.227 6.147 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 7.393 7.393 6.699 7.627 6.952 7.270 7.616 7.524
B3LYPultrafine   6.145     6.740 6.740 7.631 7.391     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 7.463 7.463 6.776 7.620 7.098 7.279 7.606 7.482
M06-2X 0.281 7.024 138.180 8.047 7.317 7.317 8.026 7.977 7.977 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 6.165 7.426 6.796 6.796 7.573 7.401 7.401 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   7.393 7.393 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   7.563   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
Moller Plesset perturbation MP2 -0.249 7.052 6.912 10.545 8.151 8.151 8.504 8.292 8.292 7.995 8.435 8.062 8.353 8.517 8.569
MP2=FULL -0.247 7.060 6.912 10.929 8.164 8.164 8.511 8.301 8.301 8.010 8.441 8.065 8.378 8.518 8.597
MP3         8.053   8.341       8.278 7.981 8.213    
MP3=FULL         8.075   8.350       8.283 7.987 8.238    
MP4   6.907                          
MP4=FULL   6.915                          
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 8.759 8.181     8.208              
CISD   7.206 6.959 8.575 8.021     8.156              
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
Quadratic configuration interaction QCISD   6.390 6.231 7.490 7.115 7.115 7.876 7.635   7.190 7.849 7.353 7.684 7.938  
QCISD(T)                     7.844     7.936  
Coupled Cluster CCD   7.173 6.984   8.039 8.039 8.369 8.210 8.210 7.923 8.309 7.989 8.241 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

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   7.534   7.520    
density functional B3LYP 8.049 7.275 8.033 7.313 7.897 7.832
Moller Plesset perturbation MP2 9.734 8.303 22.792 8.310 9.832 42.841
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.