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Calculated Ionization Energy for NaCl (Sodium Chloride)

20 09 09 14 00
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
composite G4 9.005

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) 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 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   7.675
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        
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   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    
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     8.980   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   8.900   8.971   8.924 8.801   8.861     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) 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 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) 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   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                             8.906          
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

Ionization Energies 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 7.577 7.600 7.705 7.709 7.609 7.572     7.682
density functional B3LYP 8.702 8.769 8.771 8.833 8.685 8.848     9.057
PBEPBE                 9.039
Moller Plesset perturbation MP2 8.023 8.404 8.188 8.540 7.994 8.028     8.824
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.