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Calculated Electron Affininty for NaF (sodium fluoride)

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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.
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Electron Affinities in eV
Methods with predefined basis sets
composite G4 0.596

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF     0.212           0.314       0.371 0.477
density functional LSDA                         0.927  
BLYP     0.316                      
B1B95                         0.346  
B3LYP                 0.568       0.578  
B3LYPultrafine                       0.702    
mPW1PW91                         0.558  
M06-2X   0.186 0.257                      
PBEPBE                         0.567  
PBE1PBE     0.427                      
HSEh1PBE 0.451   0.419 0.673             0.557      
TPSSh     0.384 0.593     0.340       0.483      
wB97X-D   0.196 0.248 0.531   0.331     0.349 0.531 0.408 0.536    
B97D3 0.260   0.182 0.442   0.240   0.410 0.248   0.286 0.449    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2     0.190   0.280       0.317       0.367  
MP3=FULL     0.219 0.496                    
MP4                     0.369      
B2PLYP     0.279               0.436      
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD                         0.376  
Coupled Cluster CCSD(T)                         0.378  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z 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                 0.349
density functional B3LYP                 0.569
PBEPBE                 0.561
Moller Plesset perturbation MP2                 0.354
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.