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XVII.C.1.

Calculated Ionization Energy for O (Oxygen atom)

Experimental Ionization Energy is 13.61806 eV
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 G1 13.542
G2MP2 13.466
G2 13.526
G3 13.548
G3B3 13.561
G3MP2 13.525
CBS-Q 13.581
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
hartree fock HF 9.812 11.829 11.829 11.952 12.008 12.008 12.037 11.987 11.987 12.018 11.969 11.965 12.011 12.018 12.057 12.034 12.025
ROHF   11.884 11.884   12.001 12.001 12.015 11.980       11.953 11.968        
density functional LSDA 11.742 13.987 13.987 14.380 14.389 14.389 14.581 14.481 14.481 14.369   14.317 14.519   14.570    
BLYP 11.441 13.489 13.489 13.905 13.927 13.927 14.154 14.003 14.003 13.893   13.845 14.072        
B1B95 11.346 13.320 13.320 13.618 13.628 13.628 13.764 13.662 13.662 13.607   13.566 13.682   13.750    
B3LYP 11.608 13.622 13.622 13.967 13.987 13.987 14.152 14.039 14.039 13.960 14.084 13.915 14.087 14.121 14.143 14.144 14.142
B3LYPultrafine         13.987                        
B3PW91 11.547 13.577 13.577 13.828 13.844 13.844 13.968 13.882 13.882 13.826   13.789 13.918        
mPW1PW91 11.507 13.497 13.516 13.748 13.751 13.751 13.875 13.782 13.799 13.752   13.698 13.827   13.898    
PBEPBE 11.413 13.493 13.493 13.838 13.860 13.860 14.054 13.919 13.919 13.836   13.792 13.990   14.049 14.064  
Moller Plesset perturbation MP2FC 9.812 12.440 12.440 12.714 12.943 12.943 13.019 12.937 12.937 13.163 12.947 12.838 13.249   13.095 13.336  
MP2FU   12.443     12.948 12.948 13.025 12.946 12.946     12.843 13.260   13.100    
MP3         12.967                        
MP4   12.475     12.963               13.311        
Configuration interaction CID         12.907     12.887                  
CISD   12.464     12.912                        
Quadratic configuration interaction QCISD   12.476   12.784 12.952 12.952 13.043 12.934       12.843 13.280        
QCISD(T)         12.960             12.849 13.315        
Coupled Cluster CCD   12.477 12.477 12.782 12.946 12.946 13.026 12.927       12.841 13.269        
CCSD         12.950             12.842 13.279        
CCSD(T)         12.959             12.848 13.314   13.148 13.419  
CCSD(T)=FULL         12.963             12.852 13.325   13.152 13.430  
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 12.000 12.014 11.876 11.937 11.915 11.905
density functional B3LYP 14.017 13.987 13.928 13.946 14.034 14.012
Moller Plesset perturbation MP2FC 12.644 12.853 12.630 12.860 12.659 12.656
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.