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

Calculated Electron Affininty for NaCl (Sodium Chloride)

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
semi-empirical PM6  
composite 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
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   0.669 0.661 0.589
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      
SVWN   1.182     1.126   1.260                      
BLYP -8.962 0.700 0.622 0.712 0.638 0.638 0.815 0.729 0.729 0.588                
B1B95 -9.186 3.505 0.585 0.699 0.610 0.613 0.756 0.683 0.683 0.565   0.614 0.626          
B3LYP -8.902 0.838 0.752 0.856 0.771 0.772 0.922 0.854 0.854 0.721 0.818 0.769   0.853   0.886 0.880 0.792
B3LYPultrafine         0.772                          
B3PW91 -9.001 0.852 0.762 0.859 0.766 0.766 0.889 0.838 0.838 0.713                
mPW1PW91 -9.071 0.891 0.761 0.848 0.786 0.786 0.913 0.857 0.826 0.703     0.770          
M06-2X         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         0.751                          
TPSSh             0.796                      
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   0.619     0.550 0.550 0.696 0.632 0.632       0.617 0.682       0.616
MP3         0.549                          
MP3=FULL         0.559   0.702                      
MP4         0.546                          
B2PLYP         0.624               0.660          
Configuration interaction CID         0.552     0.627                    
CISD         0.551                          
Quadratic configuration interaction QCISD   0.625     0.551 0.551 0.698 0.628 0.628     0.574 0.617          
QCISD(T)         0.549                          
Coupled Cluster CCD         0.552     0.628       0.575            
CCSD         0.552                          
CCSD(T)                       0.572 0.619   0.728 0.719    

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 0.724 0.635 0.780 0.675 0.518 0.591
density functional B3LYP 0.812 0.728 0.873 0.775 0.617 0.797
Moller Plesset perturbation MP2 0.698 0.624 0.769 0.667 0.482 0.560
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.