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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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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 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) 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 0.679 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 1.219    
SVWN   1.182     1.126   1.260       1.173              
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 3.505 0.585 0.699 0.610 0.613 0.756 0.683 0.683 0.565   0.614 0.588          
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 0.793 0.853 0.902 0.886 0.880 0.792
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     0.589   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       0.535             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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
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    
CCSD(T)=FULL         0.560                          
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

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.