National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

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
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 9.582
density functional LSDA 8.494   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    
BLYP 7.613 10.393 10.671 10.692 10.791 10.791 10.976 10.891 10.891 10.773   10.939 10.767 10.875   10.974 10.930    
B1B95 8.062   10.686 10.763 10.870 10.870 11.010 10.932 10.932 10.829   10.963 10.839 10.888   10.985 10.925    
B3LYP 8.001 10.562 10.806 10.857 10.969 10.969 11.134 11.054 11.054 10.946   11.098 10.939 11.032 11.051 11.120 11.078 11.068  
B3LYPultrafine   10.562     10.969 10.969 11.134 11.054       11.098 10.940 11.030   11.121 11.076    
B3PW91 8.081 10.591 10.838 10.894 10.995 10.995 11.131 11.067 11.067 10.950   11.094 10.967 11.025   11.107 11.060    
mPW1PW91 8.085 10.546 10.786 10.844 10.954 10.954 11.093 11.021 11.021 10.906   11.044 10.921 10.978   11.065 11.016    
M06-2X 8.299 10.614 10.795 10.742 10.827 10.827 10.967 10.882 10.882 10.795 10.910 10.971 10.784 10.863   10.931 10.899    
PBEPBE 7.792 10.525 10.807 10.826 10.915 10.915 11.076 10.999 10.999 10.879   11.036 10.897 10.963   11.069 11.012    
PBEPBEultrafine   10.525     10.916 10.916 11.077 10.998       11.037 10.898 10.961   11.070 11.009    
PBE1PBE 8.034   10.757 10.816 10.922 10.922 11.062 10.988 10.988 10.879   11.018 10.893 10.947   11.039 10.985    
HSEh1PBE 8.015 10.524 10.770 10.824 10.934 10.934 11.075 11.000 11.000 10.891   11.033 10.901 10.966   11.049 11.004    
TPSSh 7.890 10.480 10.739 10.776 10.875 10.875 11.012 10.944 10.944 10.818   10.970 10.844 10.899 10.905 10.981 10.937 10.921  
wB97X-D 8.099 10.601 10.841 10.902 11.031 11.031 11.173 11.087 11.087 10.992   11.112 10.982 11.060 11.069 11.132 11.095 11.083  
B97D3                     10.969               10.979
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 11.068 11.068 11.231 11.126 11.126 11.081   11.213 11.042 11.187   11.246 11.252    
B2PLYP=FULL 7.804 10.596 10.891 10.927 11.081 11.081 11.243 11.155 11.155 11.106   11.209 11.043 11.186   11.246 11.251    
B2PLYP=FULLultrafine 7.805 10.596 10.891 10.927 11.082 11.082 11.244 11.155 11.155 11.107   11.209 11.043 11.185   11.246 11.250    
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 11.062  
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 9.559   9.542   9.452 9.350     9.557
density functional B3LYP 11.082   11.075   11.049 11.032     11.043
PBEPBE                 10.977
wB97X-D 11.078   11.070   11.091 11.033      
Moller Plesset perturbation MP2 11.428   11.454   11.350 11.313     11.793
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.