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Calculated Electron Affininty for NaCl (Sodium Chloride)

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Experimental Electron Affinity is 0.727 ± 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
composite G2 0.700
G3 0.793
G3B3 0.798
G4 0.798
CBS-Q 0.711

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -10.006 0.639 0.555 0.658 0.566 0.566 0.694 0.643 0.643 0.526   0.590 0.574 0.590 0.644 0.679 0.669 0.661   0.668
density functional LSDA -8.564 4.402 1.089 1.215 1.126 1.126 1.260 1.206 1.206 1.068     1.123 1.142   1.235 1.219      
BLYP -8.962 0.700 0.622 0.712 0.638 0.638 0.815 0.729 0.729 0.588     0.632 0.667            
B1B95 -9.186   0.585 0.699 0.610 0.613 0.756 0.683 0.683 0.565     0.614              
B3LYP -8.902 0.838 0.752 0.856 0.772 0.772 0.922 0.854 0.854 0.721   0.818 0.769 0.793 0.853 0.902 0.886 0.880    
B3LYPultrafine         0.772                       0.886      
B3PW91 -9.001 0.852 0.762 0.859 0.766 0.766 0.889 0.838 0.838 0.713     0.771 0.780            
mPW1PW91 -9.071 0.891 0.761 0.848 0.786 0.786 0.913 0.857 0.826 0.703     0.762 0.770            
M06-2X     0.516   0.589                              
PBEPBE -9.043 0.847 0.761 0.834 0.752 0.752 0.904 0.831 0.831 0.697     0.756 0.773            
PBE1PBE         0.758                              
HSEh1PBE   0.847     0.751   0.884             0.769            
TPSSh         0.681   0.796     0.622       0.687            
wB97X-D     0.586   0.597   0.747   0.686     0.625 0.747 0.631     0.715      
B97D3   0.589     0.428   0.625   0.535   0.573 0.473   0.482     0.599      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -10.067 0.617 0.534 0.637 0.542 0.542 0.690 0.620 0.620 0.540   0.583 0.565 0.609 0.675 0.718 0.707      
MP2=FULL -10.056 0.619 0.539 0.639 0.550 0.550 0.696 0.632 0.632 0.556     0.568 0.617 0.682       0.616  
MP3         0.549                              
MP3=FULL         0.559   0.702                          
MP4   0.620     0.546       0.624                      
B2PLYP         0.624                 0.660            
Configuration interaction CID   0.631 0.543 0.652 0.552     0.627                        
CISD   0.627 0.543 0.647 0.551     0.627                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.625 0.543 0.645 0.551 0.551 0.698 0.628 0.628 0.548     0.574 0.617            
QCISD(T)         0.549               0.572 0.618   0.729 0.719      
Coupled Cluster CCD   0.630 0.543 0.651 0.552 0.552 0.697 0.628 0.628 0.547     0.575 0.616   0.721 0.709      
CCSD         0.552                              
CCSD(T)                         0.572 0.619   0.728 0.719      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 0.724 0.635 0.780 0.675 0.518 0.591     0.575
density functional B3LYP 0.812 0.728 0.873 0.775 0.617 0.797     0.779
PBEPBE                 0.761
Moller Plesset perturbation MP2 0.698 0.624 0.769 0.667 0.482 0.560     0.593
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.