National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for Ge (Germanium atom)

Experimental Ionization Energy is 7.899 ± 0.001 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 7.820
G2MP2 7.814
G2 7.833
G3B3 7.171
G4 7.178
CBS-Q 7.960

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 4.343 7.264 7.450 7.457 7.469 7.469 7.483 7.433 7.433 7.455 7.436 7.440 7.436 7.434 7.450 7.435 7.434
ROHF   7.448 7.752   7.684 7.684 7.788 7.769 7.769     7.583 7.619 7.750 7.687 7.670 7.754
density functional LSDA 0.263 8.474 8.474 8.398 8.472 8.472 8.497 8.479 8.441 8.421   8.467 8.474   8.488 8.475  
BLYP 4.709 7.440 7.698 7.625 6.579 7.702 7.740 7.722 7.722 7.683   7.699 7.711        
B1B95 4.599 7.883 7.883 7.885 7.956 7.956 7.982 7.902 7.902 7.933   7.889 7.880   7.908 7.883  
B3LYP -0.102 7.642 7.890 7.833 7.897 7.897 7.925 7.901 7.901 7.880 7.885 7.890 7.893 7.891 7.914 7.896 7.891
B3LYPultrafine         7.897                     6.845  
B3PW91 -0.076 7.763 7.998 7.946 8.003 8.003 8.022 7.991 7.991 7.980   7.989 7.984        
mPW1PW91 5.053 7.753 7.986 7.937 7.995 7.995 8.015 7.983 7.983 7.971   7.978 7.976   7.993 7.978  
M06-2X     218.602                            
PBEPBE 0.271 7.663 7.911 7.841 7.916 7.916 7.947 7.922 7.922 7.891   7.905 7.908   7.931 7.914  
PBE1PBE         7.966                        
TPSSh                   6.675              
wB97X-D     6.774   6.777   6.835   6.819   6.794 6.835 6.847     6.865  
B97D3   6.466     6.689   6.766   6.779             6.795  
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   7.169 7.733 7.370 6.289 7.716 7.732 6.305 7.691 7.778 7.764 7.723 7.868 7.899 7.758 7.879 7.906
MP2=FULL   7.166 7.732 7.347 7.741 7.741 7.757 7.758 7.758 7.829   7.723 7.863 7.883 7.757 6.639 7.890
ROMP2 4.129 9.271 9.271 8.040 8.845 8.845 8.912 9.027 9.027 9.064   9.173 10.984   9.321    
MP3         7.761   6.014                    
MP3=FULL         6.418   6.471                    
MP4   7.097     7.759       7.734       7.914        
B2PLYP                         6.698        
Configuration interaction CID   7.085 7.725 7.285 7.732     7.704                  
CISD   7.086 7.724 7.285 7.731     7.703                  
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   7.087 7.737 7.287 7.739 7.739 7.754 7.711 7.711 7.804   7.724 7.868   7.768 7.878  
QCISD(T)         7.746             7.733 7.898        
Coupled Cluster CCD   7.086 7.737 7.286 7.739 7.739 7.755 7.712 7.712 7.805   7.724 7.865   7.768 7.875  
CCSD         7.739             7.724 7.867        
CCSD(T)         7.746             7.733 7.898 7.927 7.781 7.909 7.931
CCSD(T)=FULL         -580.891             7.731 7.887 7.908 7.778 7.898 7.913
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 7.472   7.472   7.563 7.512
density functional B3LYP 7.910   7.910   8.011 7.980
Moller Plesset perturbation MP2 7.363   7.363   7.426 7.386
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.