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XVII.C.1.

Calculated Ionization Energy for MgO (magnesium oxide)

Experimental Ionization Energy is 8.76 ± 0.22 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 PM6  
composite G4 7.896
CBS-Q 7.962

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 -0.649 4.280 4.733 4.620 4.836 4.836 4.996 4.894 4.894 4.874 4.859 4.863 4.874 4.916   4.946 4.944 4.874
density functional LSDA 3.677 7.468 8.686 8.810 8.767 8.767 8.911 8.848 8.848 8.838   8.783 8.857   8.902     8.857
SVWN   8.604     8.767   8.911                      
BLYP 2.681 7.723 7.801 7.893 7.846 7.846 8.007 7.920 7.920 7.913                
B1B95 2.218 6.169 7.307 7.450 7.300 7.413 7.557 7.481 7.481 7.473   7.436 7.361   7.428     7.361
B3LYP 2.434 7.395 7.521 7.622 7.588 7.589 7.753 7.660 7.660 7.657 7.497 7.603 7.672 7.721   7.749 7.752 7.672
B3LYPultrafine         7.589                          
B3PW91 2.322 7.261 7.378 7.492 7.440 7.440 7.578 7.508 7.508 7.492                
mPW1PW91 2.148 7.089 7.243 7.347 7.270 7.270 7.411 7.337 7.361 7.346     7.348         7.348
M06-2X         7.274                          
PBEPBE 2.678 7.780 7.848 7.931 7.868 7.868 8.009 7.937 7.937 7.926   7.892 7.934         7.934
PBE1PBE         7.313                          
HSEh1PBE         7.322                          
TPSSh             7.530                      
Moller Plesset perturbation MP2 1.216 7.485 7.724 7.731 7.869 7.869 8.063 7.883 7.884 8.085 7.518 7.823 8.067 8.205 8.102 8.225 8.274 8.067
MP2=FULL   7.494     7.898 7.898 8.095 7.925 7.925     7.840 8.140 8.309       8.140
MP3         6.771                          
MP3=FULL         6.793   6.932                      
MP4         8.390               8.472          
B2PLYP         7.771               7.866          
Configuration interaction CID         6.698     6.692                    
CISD         6.836                          
Quadratic configuration interaction QCISD   7.760     7.586 7.586 7.677 7.569 7.569     7.582 7.516         7.516
QCISD(T)         7.628                          
Coupled Cluster CCD         7.044     7.049       7.026 7.134         7.134
CCSD         7.212                          
CCSD(T)                         7.695     7.797   7.695
CCSD(T)=FULL         7.588                          

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   5.031   5.019 5.027 4.802
density functional B3LYP 7.484 7.406 7.501 7.420 7.574 7.716
Moller Plesset perturbation MP2 7.860 7.967 8.035 8.057 7.912 7.894
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.