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XVII.C.1.

Calculated Ionization Energy for LiO (lithium oxide)

Experimental Ionization Energy is 8.44 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 G4 8.469
CBS-Q 8.190

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 3.592 5.932 5.932 6.274 6.022 6.400 6.599 6.479 6.479 6.142 6.449 6.381 6.590 6.629   6.632 6.639 6.590
ROHF   5.964 5.964   6.456 6.456 6.655 6.543                    
density functional LSDA 7.909 8.956 8.956 9.241 9.364 9.364 9.631 9.517 9.517 9.487   9.352 9.658   9.642     9.658
SVWN   8.956     9.364   9.631                      
BLYP   8.153 8.153 8.406 8.510 8.510 8.770 8.630 8.630 8.625                
B1B95 -3.767 7.771   8.053           8.286   -2.000            
B3LYP 6.334 8.073 8.073 8.357 8.475 8.475 8.726 8.596 8.596 8.302 8.597 8.467 8.741 8.796   8.802 8.814 8.741
B3LYPultrafine         8.476                          
B3PW91   7.926 7.926 8.199 8.320 8.320 8.547 8.438 8.438 8.118                
mPW1PW91 5.988 7.844 7.868 8.129 8.225 8.225 8.451 8.340 8.362 8.351     8.483         8.483
M06-2X         8.266                          
PBEPBE   8.153 8.153 8.392 8.495 8.495 8.739 8.609 8.609 8.603   8.490 8.751         8.751
PBE1PBE         8.230                          
HSEh1PBE         8.237                          
TPSSh             8.416                      
Moller Plesset perturbation MP2   7.011 7.011 7.470 7.822 7.822 8.101 7.886 7.886 7.861 7.876 7.742 8.291 8.464 8.201 8.425   8.291
MP2=FULL   7.014 7.014 7.473 7.838 7.838 8.154 7.911 7.911       8.334 8.522        
MP3         7.672                          
MP3=FULL         7.686   7.993                      
MP4   7.040     7.743               8.237          
B2PLYP         8.175               8.504          
Configuration interaction CID   6.853 6.853 7.311 7.572     7.620                    
CISD   6.923 6.923 7.355 7.252     7.651                    
Quadratic configuration interaction QCISD   7.011 7.011 7.452 7.712 7.712 7.982 7.768 7.768     7.642 8.135         8.135
QCISD(T)         7.403                          
Coupled Cluster CCD   6.905 6.905 7.378 7.662 7.662 7.927 7.712       7.582            
CCSD         7.350                          
CCSD(T)                       7.663 8.210   8.120 8.350   8.210

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 6.122 6.228 6.511 6.596 6.312 6.316
density functional B3LYP 8.050 8.134 8.349 8.436 8.422 8.417
Moller Plesset perturbation MP2 7.362 7.679 7.757 8.046 7.571 7.583
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.