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

Calculated Ionization Energy for MgF (Magnesium monofluoride)

Experimental Ionization Energy is 7.5 ± 0.5 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 PM3  
PM6  
composite G3 7.892
G4 7.885
CBS-Q 7.725

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 2.232 7.605 7.548 7.853 7.620 7.620 7.744 7.752 7.752 7.607 7.599 7.739 7.659 7.642   7.670 7.647 7.659
density functional LSDA 3.114 6.706 8.226 8.515 8.316 8.316 8.502 8.470 8.470 8.349   8.429 8.408   8.491     8.408
SVWN   8.268     8.316   8.502       8.428              
BLYP 2.538 7.734 7.703 7.956 7.784 7.784 7.997 7.932 7.932 7.835                
B1B95 2.531 6.299 7.687 8.002 7.744 7.793 7.965 7.940 7.940 7.812   7.908 7.809         7.749
B3LYP 2.777 7.921 7.884 8.157 7.967 7.965 8.154 8.110 8.110 7.997 8.063 8.076 8.057 8.062   8.097 8.079 8.057
B3LYPultrafine         7.965                     8.097    
B3PW91 2.742 7.870 7.819 8.108 7.893 7.893 8.058 8.031 8.031 7.907                
mPW1PW91 2.719 7.838 7.819 8.101 7.853 7.853 8.017 7.990 8.019 7.893     7.944   8.031     7.944
M06-2X     52.767   7.906                          
PBEPBE 2.543 7.826 7.785 8.027 7.833 7.833 8.026 7.973 7.973 7.873   7.948 7.922   8.026     7.922
PBEPBEultrafine         7.832                          
PBE1PBE         7.876                          
HSEh1PBE   7.868     7.874   8.042           7.944          
TPSSh         7.739   7.901     7.749     7.803          
wB97X-D     7.431   7.594   7.762   7.720   7.634 7.762 7.647     7.679    
B97D3   7.447     7.411       7.534             7.482    
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 1.891 7.466 7.437 7.732 7.567 7.567 7.748 7.674 7.674 7.601 7.565 7.654 7.648 7.659 7.737 7.698 7.681 7.648
MP2=FULL   7.469     7.579 7.579 7.762 7.700 7.700         7.715 7.742      
MP3         7.621                          
MP3=FULL         7.635   7.796                      
MP4         7.564               7.650          
B2PLYP         7.764               7.851          
Configuration interaction CID         7.615     7.729                    
CISD         7.607                          
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   7.493     7.596 7.596 7.768 7.708 7.708     7.685 7.677         7.677
QCISD(T)         7.601                          
Coupled Cluster CCD         7.613     7.727       7.706            
CCSD         7.608                          
CCSD(T)         7.602                          
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 8.045 7.800 8.037 7.797 7.951 7.966
density functional B3LYP 8.132 7.916 8.141 7.926 8.059 8.273
Moller Plesset perturbation MP2 7.945 7.760 7.960 7.770 7.870 7.867
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.