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 NaF (sodium fluoride)

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 9.743
G3 9.810
G3B3 9.816
G4 9.846
CBS-Q 9.749

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 0.764 6.311 6.924 7.081 7.274 7.274 7.751 7.435 7.435 7.524 7.522 7.417 7.595 7.638 7.726 7.663 7.670 7.595
density functional LSDA 4.504 9.528 10.301 10.342 10.592 10.592 11.222 10.878 10.878 10.972   10.772 11.110   11.180 11.207   11.110
SVWN   9.783         11.222       10.994              
BLYP 3.430 8.779 9.242 9.247 9.463 9.463 10.093 9.715 9.715 9.837   9.652 9.973          
B1B95 3.142     8.930 9.096 9.154 9.756 9.402 9.402     9.348 9.628         9.628
B3LYP 3.292 8.581 9.114 9.150 9.392 9.392 10.010 9.634 9.634 9.756 9.774 9.576 9.885 9.956 9.974 9.984 9.999 9.885
B3LYPultrafine         9.394                     9.983    
B3PW91 3.180 8.425 8.945 9.021 9.260 9.260 9.834 9.496 9.496 9.596   9.424 9.710          
mPW1PW91 3.059 8.333 8.898 8.952 9.157 9.157 9.725 9.381 9.410 9.513   9.349 9.618         9.618
M06-2X     -32.759   9.209                          
PBEPBE 3.460 8.810 9.265 9.286 9.496 9.496 10.095 9.732 9.732 9.846   9.674 9.968         9.968
PBE1PBE         9.170                          
HSEh1PBE   8.353     9.176   9.758           9.613          
TPSSh         9.181   9.746     9.506     9.616          
wB97X-D     8.763   9.183   9.773   9.404   9.479 9.773 9.787     9.829    
B97D3   8.729     9.376       9.595             9.904    
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 1.137 7.554 8.230 8.503 9.041 9.041 9.729 9.141 9.141 9.573 9.351 9.096 9.689 9.900 9.786 9.915   9.689
MP2=FULL 1.163 7.575 8.272 8.516 9.081 9.081 9.792 9.186 9.186 9.689   9.130 9.747 9.989        
MP3         8.692                          
MP3=FULL         8.731   9.356                      
MP4   7.588     8.870       8.971       9.498          
B2PLYP         9.175               9.712          
Configuration interaction CID   7.248 7.919 8.191 8.620     8.680                    
CISD   7.331 7.990 8.235 8.648     8.715                    
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   7.453 8.103 8.359 8.792 8.792 9.423 8.860 8.860 9.254   8.837 9.310         9.310
QCISD(T)         8.794             8.851 9.396   9.503 9.623    
Coupled Cluster CCD   7.306 7.985 8.272 8.726 8.726 9.343 8.791 8.791 9.190   8.760 9.251   9.382 9.446    
CCSD         8.758                          
CCSD(T)                       8.843 9.386   9.493 9.611   9.386
CCSD(T)=FULL         8.832                          
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 7.368 7.409 7.527 7.599 7.408 7.431
density functional B3LYP   9.297 9.306 9.447 9.349 9.502
Moller Plesset perturbation MP2 8.908 9.281 9.116 9.480 8.985 8.997
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.