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Release 22May 2022
NIST Standard Reference Database 101
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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
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) 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 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 7.667
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  
BLYP 2.538 7.734 7.703 7.956 7.784 7.784 7.997 7.932 7.932 7.835                    
B1B95 2.531   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     7.716   7.906           7.949                  
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   7.554   7.534   7.469 7.487   7.446     7.482     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) 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 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            
B2PLYP=FULLultrafine         7.768               7.870 7.865     7.907      
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) 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   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) 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 8.045 7.800 8.037 7.797 7.951 7.966     7.674
density functional B3LYP 8.132 7.916 8.141 7.926 8.059 8.273     8.106
PBEPBE                 7.985
Moller Plesset perturbation MP2 7.945 7.760 7.960 7.770 7.870 7.867     7.680
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.