National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for GeH3 (Germyl radical)

Experimental Ionization Energy is 7.948 ± 0.005 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 PM6  
composite G2 7.917
G3 8.080
G3B3 8.076
G4 8.074
CBS-Q 7.969

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 5.416 7.382 7.442 7.546 7.509 7.476 7.473 7.462 7.432 7.482 7.448 7.452 7.450 7.451 7.439 7.450 7.451
density functional LSDA 7.083 8.502 8.502 8.533 8.552 8.545 8.555 8.553 8.546 8.534 8.553 8.531 8.551   8.546 8.548  
SVWN   8.368     8.552 8.545 8.555 8.553 8.546 8.534   8.531 8.551   8.546 8.548  
BLYP 6.425 7.697 7.837 7.864 7.884 7.865 7.887 7.911 7.897 7.860 7.897 7.870 7.895        
B1B95 6.396 7.855 7.855 7.923 7.917 7.917 7.906 7.902 7.882 7.889 7.887 7.881 7.877   7.887 7.876  
B3LYP 6.476 7.887 8.009 8.056 8.060 8.042 8.054 8.068 8.051 8.037 8.057 8.039 8.052 8.049 8.057 8.050 8.050
B3LYPultrafine         8.063                     8.052  
B3PW91 6.562 7.950 8.063 8.109 8.109 8.093 8.098 8.093 8.075 8.079 8.082 8.072 8.079        
mPW1PW91 6.521 7.940 8.049 8.098 8.097 8.081 8.087 8.085 8.065 8.067 8.067 8.058 8.068   8.061 8.068  
M06-2X 6.371 7.926 8.053 8.103 8.053 8.024 8.026 8.005 7.967 8.021 7.981 7.979 7.978   7.972 7.978  
PBEPBE 6.609 7.859 7.985 8.012 8.030 8.014 8.029 8.034 8.017 7.999 8.018 8.003 8.015   8.022 8.015  
HSEh1PBE 6.478 7.906 8.017 8.064 8.065 8.048   8.050 8.032 8.036 8.038 8.029 8.036   8.033 8.034  
TPSSh         8.073   8.060     8.035     8.037        
wB97X-D     7.870   7.906       7.882       7.879     7.878  
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 5.342 7.419 7.657 7.593 7.703 7.730 7.731 7.669 7.728 7.777 7.777 7.756 7.873 7.900 7.787 7.894  
MP2=FULL 5.340 7.416 7.656 7.583 7.720 7.746 7.747 7.708 7.770 7.811 7.768 7.755 7.870 7.870 7.786 7.889  
MP3         7.736                        
MP3=FULL         7.744   7.777                    
MP4   7.438     7.754       7.790       7.943        
Configuration interaction CID   7.435 7.665 7.613 7.721     7.688                  
CISD   7.437 7.678 7.615 7.734     7.701                  
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   7.447 7.707 7.625 7.757 7.777 7.779 7.726 7.777 7.828 7.812 7.795 7.915   7.839 7.934  
QCISD(T)         7.771           7.832 7.812 7.949   7.865 7.973  
Coupled Cluster CCD   7.443 7.688 7.622 7.740 7.767 7.768 7.708 7.767 7.812 7.798 7.785 7.893   7.826 7.911  
CCSD         7.755             7.793 7.912        
CCSD(T)         7.770           7.832 7.812 7.948 7.979 7.864 7.971 7.986
CCSD(T)=FULL         7.782           7.819 7.810 7.942   7.862 7.962  
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 7.440   7.462   7.633 7.461
density functional B3LYP 8.017   8.039   8.151 8.035
Moller Plesset perturbation MP2 7.474   7.502   7.654 7.491
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.