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XVII.C.1.

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 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   7.675 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                      
BLYP 6.300 8.811 8.846 8.798 8.842 8.842 8.956 9.039 9.039 8.883                
B1B95 6.496 5.914 8.834 8.790 8.864 8.861 8.939         8.834 8.900          
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   9.070   9.072 9.082 9.039
B3LYPultrafine         8.983                          
B3PW91 6.520 8.883 8.927 8.887 8.952 8.952 9.020 9.102 9.102 8.977                
mPW1PW91 6.487 8.847 8.926 8.872 8.901 8.901 8.968 9.041 9.071 8.954     8.953          
M06-2X         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         8.921                          
TPSSh             8.969                      
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   8.156     8.464 8.464 8.553 8.637 8.637       8.848 9.014       8.856
MP3         8.370                          
MP3=FULL         8.374   8.458                      
MP4         8.376                          
B2PLYP         8.748               8.892          
Configuration interaction CID         8.279     8.421                    
CISD         8.278                          
Quadratic configuration interaction QCISD   8.172     8.340 8.340 8.424 8.488 8.488     8.330 8.624          
QCISD(T)         8.369                          
Coupled Cluster CCD         8.337     8.483       8.329            
CCSD         8.338                          
CCSD(T)                       8.350 8.690   8.659 8.785    

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.