National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for NaCl (Sodium Chloride)

Experimental Ionization Energy is 9.2 eV
Please note! These calculated ionizataion 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.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G2 8.916
G3 9.003
G3B3 9.009
G4 9.005
CBS-Q 8.995

Ionization Energies 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 5.046 7.683 7.685 7.676 7.693 7.693 7.746 7.816 7.816 7.676 7.633 7.658 7.661 7.671 7.731 7.675 7.677 7.658
density functional LSDA 7.305 6.466 9.779 9.753 9.812 9.812 9.905 10.017 10.017 9.867   9.791 9.894   9.905      
SVWN   9.723         9.905       9.846              
BLYP 6.300 8.811 8.846 8.798 8.842 8.842 8.956 9.039 9.039 8.883   8.821 8.918          
B1B95 6.496 5.914 8.834 8.790 8.864 8.861 8.939         8.834 8.939          
B3LYP 6.477 8.939 8.984 8.930 8.984 8.984 9.079 9.161 9.161 9.020 8.993 8.961 9.040 9.070 9.076 9.072 9.082 9.039
B3LYPultrafine         8.983                     9.072    
B3PW91 6.520 8.883 8.927 8.887 8.952 8.952 9.020 9.102 9.102 8.977   8.928 8.981          
mPW1PW91 6.487 8.847 8.926 8.872 8.901 8.901 8.968 9.041 9.071 8.954   8.910 8.953          
M06-2X     8.996   8.996                          
PBEPBE 6.486 8.930 8.962 8.929 8.975 8.975 9.066 9.143 9.143 9.007   8.953 9.022          
PBE1PBE         8.929                          
HSEh1PBE   8.876     8.921   8.993           8.946          
TPSSh         8.902   8.969     8.921     8.930          
wB97X-D     8.826   8.879   8.956   9.035   8.840 8.956 8.913     8.933    
B97D3   8.779     8.807       8.971             8.890    
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 5.107 8.153 8.398 8.181 8.455 8.455 8.542 8.617 8.617 8.806 8.390 8.467 8.814 8.966 8.779 8.905    
MP2=FULL 5.136 8.156 8.408 8.183 8.464 8.464 8.553 8.637 8.637 8.851   8.475 8.848 9.014       8.856
MP3         8.370                          
MP3=FULL         8.374   8.458                      
MP4   8.173     8.376       8.536                  
B2PLYP         8.748               8.892          
Configuration interaction CID   8.128 8.223 8.162 8.279     8.421                    
CISD   8.141 8.225 8.176 8.278     8.423                    
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   8.172 8.282 8.209 8.340 8.340 8.424 8.488 8.488 8.626   8.330 8.624          
QCISD(T)         8.369             8.351 8.690   8.660 8.785    
Coupled Cluster CCD   8.152 8.275 8.189 8.337 8.337 8.417 8.483 8.483 8.639   8.329 8.636   8.620 8.714    
CCSD         8.338                          
CCSD(T)                       8.350 8.690 8.860 8.659 8.785    
CCSD(T)=FULL         8.376                 8.906        
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

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 7.577 7.600 7.705 7.709 7.609 7.572
density functional B3LYP 8.702 8.769 8.771 8.833 8.685 8.848
Moller Plesset perturbation MP2 8.023 8.404 8.188 8.540 7.994 8.028
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.