National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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
composite G2 8.916
G3 9.003
G3B3 9.009
G4 9.005
CBS-Q 9.145
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 7.658 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 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     8.980   8.996           9.110                  
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     8.891
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            
B2PLYP=FULLultrafine         8.751               8.737 8.903     8.961      
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         8.376                   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) 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.