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Calculated Ionization Energy for GeO (Germanium monoxide)

Experimental Ionization Energy is 11.1 ± 0.15 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 AM1  
PM3  
PM6  
composite G3 11.103
G3B3 11.147
G4 11.154
CBS-Q 11.357

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 6.700 8.971 9.191 9.291 9.557 9.557 9.680 9.580 9.580 9.535 9.614 9.485 9.555 9.571 9.629 9.583 9.580
density functional LSDA 8.494 11.638 11.638 11.649 11.743 11.743 11.896 11.844 11.844 11.713 11.882 11.729 11.809   11.895 11.847  
SVWN   11.315     11.743 11.743 11.896 11.844 11.844 11.713   11.729 11.809   11.895 11.847  
BLYP 7.614 10.393 10.671 10.693 10.791 10.791 10.977 10.891 10.891 10.774 10.940 10.769 10.873   10.975 10.928  
B1B95 8.062 10.687 10.687 10.764 10.870 10.870 11.010 10.931 10.931 10.829 10.964 10.840 10.886   10.986 10.924  
B3LYP 8.002 10.562 10.806 10.858 10.970 10.970 11.134 11.054 11.054 10.946 11.099 10.940 11.030 11.051 11.121 11.077 11.069
B3LYPultrafine   10.562     10.969 10.969 11.134 11.054     11.098 10.940 11.030   11.121 11.076  
B3PW91 8.082 10.592 10.838 10.895 10.996 10.996 11.132 11.066 11.066 10.950 11.095 10.967 11.023   11.108 11.058  
mPW1PW91 8.086 10.546 10.786 10.845 10.954 10.954 11.094 11.021 11.021 10.907 11.044 10.922 10.976   11.066 11.014  
M06-2X 8.279 10.587 233.498 10.739 10.823 10.823 10.963 10.883 10.883 10.792 10.968 10.781 10.867   10.928 10.903  
PBEPBE 7.794 10.526 10.808 10.827 10.916 10.916 11.077 10.998 10.998 10.880 11.037 10.898 10.961   11.070 11.009  
PBEPBEultrafine   10.525     10.916 10.916 11.077 10.998     11.037 10.898 10.961   11.070 11.009  
PBE1PBE 8.035 10.757 10.757 10.816 10.923 10.923 11.062 10.987 10.987 10.880 11.019 10.894 10.945   11.040 10.984  
HSEh1PBE 8.017 10.524 10.770 10.824 10.935 10.935 11.076 11.000 11.000 10.892 11.035 10.902 10.964   11.051 11.002  
TPSSh 7.891 10.481 10.739 10.776 10.875 10.875 11.012 10.944 10.944 10.818 10.970 10.844 10.897 10.905 10.982 10.935 10.922
wB97X-D 8.109 10.600 10.839 10.904 11.031 11.031 11.173 11.086 11.086 10.991 11.114 -44.184 11.059 11.071 11.135 11.094 11.085
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
Moller Plesset perturbation MP2 8.227 10.874 11.203 11.221 11.504 11.504 11.685 11.514 11.514 11.617 11.689 11.453 11.763 11.889 11.741 11.876 11.942
MP2=FULL 8.225 10.871 11.201 11.212 11.533 11.533 11.712 11.592 11.592 11.679 11.674 11.454 11.759 11.873 11.741 11.872 11.926
MP3         10.762   10.231       10.892 10.704 10.997        
MP3=FULL   9.852 10.366 10.173 10.788 10.788 10.931 10.789 10.789 10.948 10.858 10.700 10.983   10.958 11.072  
MP4   12.175     11.569       11.595   11.716 11.552 11.752   11.729 11.851  
MP4=FULL   12.161     11.573       11.653     11.545 11.736   11.724 11.834  
B2PLYP 7.806 10.597 10.892 10.928 11.069 11.069 11.231 11.125 11.125 11.081 11.214 11.043 11.186   11.246 11.251  
B2PLYP=FULL 7.805 10.596 10.892 10.927 11.082 11.082 11.244 11.155 11.155 11.107 11.209 11.043 11.185   11.246 11.250  
B2PLYP=FULLultrafine 7.734 9.973 10.179 10.261 10.438 10.438 10.590 10.505 10.505 10.424 10.547 10.390 10.487   10.558 10.528  
Configuration interaction CID   9.901 10.356 10.247 10.693     10.705                  
CISD   9.802 10.297 10.147 10.599     10.632                  
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
Quadratic configuration interaction QCISD   9.833 10.452 10.217 10.696 10.696 10.846 10.729 10.729 10.808 10.870 10.671 10.943   10.905 11.020  
QCISD(T)         10.754     10.812     10.936 10.731 11.050   10.983 11.136  
QCISD(T)=FULL         10.779   10.927         10.730 11.044 11.155 10.981 11.131 11.192
Coupled Cluster CCSD         10.676         10.798 10.849 10.648 10.930 11.035 10.889 11.008 11.070
CCSD=FULL         10.702         10.860 10.828 10.645 10.922 11.025 10.886 11.001  
CCSD(T)         10.785 10.785   10.840     10.968 10.761 11.070 11.183 11.012 11.157 11.220
CCSD(T)=FULL         -606.837           10.949 10.759 11.064 11.174 11.009 11.152 11.212
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

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 9.559   9.542   9.452 9.350
density functional B3LYP 11.082   11.074   11.049 11.032
wB97X-D 11.082   11.075   11.080 11.033
Moller Plesset perturbation MP2 11.428   11.454   11.350 11.313
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.