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XVII.C.1.

Calculated Ionization Energy for O3 (Ozone)

Experimental Ionization Energy is 12.53 ± 0.08 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 12.544
CBS-Q 12.628

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
hartree fock HF 9.968 12.966 12.966 13.084 12.565 12.565 12.644 12.565 12.565 12.382 12.572 12.477 12.395 12.406 12.581 12.452
density functional LSDA 9.353 12.608 12.608 13.024 12.684 12.684 12.959 12.818 12.818 12.566   12.574 12.762   12.903  
SVWN   12.608     12.683   12.959                  
BLYP 8.729 11.782 11.782 12.248 11.943 11.943 12.279 12.075 12.075 11.812   11.837 12.053      
B1B95 9.488 12.535 12.535 12.751 12.105 12.351 12.550 12.410 12.410 12.216   12.258 12.086   12.250  
B3LYP 9.481 12.586 12.586 12.845 12.475 12.475 12.731 12.568 12.568 12.336 12.664 12.372 12.512   12.674 12.623
B3LYPultrafine         12.475                      
B3PW91 9.528 12.407 12.407 12.845 12.447 12.447 12.634 12.516 12.516 12.308   12.364 12.422      
mPW1PW91 9.585 12.635 12.674 12.884 12.439 12.439 12.629 12.498 12.531 12.330   12.358 12.404      
M06-2X         12.832                      
PBEPBE 8.806 11.953 11.953 12.328 11.971 11.971 12.253 12.072 12.072 11.846   11.886 12.035      
PBE1PBE         12.408                      
HSEh1PBE         12.406                      
TPSSh             12.414                  
Moller Plesset perturbation MP2   11.088 11.088 11.564 11.588 11.588 11.832 11.534 11.534 11.673 11.673 11.393 11.807   11.889  
MP2=FULL   11.088     11.587 11.587 11.832 11.539 11.539     11.394 11.806      
MP3         12.690                      
MP3=FULL         12.689   12.844                  
MP4                         10.312      
B2PLYP         11.965               12.070      
Configuration interaction CID         12.489                      
CISD         12.430                      
Quadratic configuration interaction QCISD         12.203 12.203 12.413 12.248       12.069 12.451      
QCISD(T)         12.048             11.892 12.247   12.335  
Coupled Cluster CCD         12.467             12.307 12.638   12.682  
CCSD         12.364                      
CCSD(T)                       11.960 12.311   12.393  
CCSD(T)=FULL         11.046                      

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 13.152 12.637 13.058 12.579 13.062 13.058
density functional B3LYP 12.799 12.574 12.770 12.593 12.872 12.856
Moller Plesset perturbation MP2 11.617 11.718   11.752 11.550  
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.