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

Calculated Electron Affininty for Ge (Germanium atom)

Experimental Electron Affinity is 1.232712 ± 0.00015 eV
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G1 1.337
G2MP2 1.291
G2 1.337
G3B3 1.992
CBS-Q 1.383

Electron Affinities 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 -5.209 0.517 0.517 0.645 0.553 0.553 0.911 0.755 0.755 0.552 0.505 0.512 0.706 0.809 0.882 0.877 0.873
ROHF   0.505 0.580   0.619 0.619 0.979 0.821 0.821     0.576 0.778 0.882 0.953 0.950 0.947
density functional LSDA 0.952 1.454 1.454 1.496 1.488 1.488 1.992 1.796 1.833 1.504   1.447 1.732   1.972 1.976  
BLYP -5.094 0.502 0.599 0.638 1.757 0.633 1.229 0.969 0.969 0.619   0.594 0.893        
B1B95 -4.363 0.651 0.651 0.685 0.637 0.637 1.087 0.924 0.924 0.634   0.649 0.870   1.112 1.107  
B3LYP 0.217 0.724 0.815 0.862 0.850 0.850 1.352 1.139 1.139 0.838 0.819 0.811 1.076 1.212 1.331 1.332 1.330
B3LYPultrafine         0.850                     2.383  
B3PW91 0.526 0.954 1.017 1.080 1.048 1.048 1.462 1.283 1.283 1.033   1.010 1.238        
mPW1PW91 -4.613 0.955 1.013 1.080 1.045 1.045 1.452 1.268 1.268 1.030   1.006 1.226   1.428 1.425  
M06-2X     -210.082                            
PBEPBE -0.098 0.858 0.926 0.978 0.954 0.954 1.461 1.226 1.226 0.934   0.913 1.171   1.436 1.439  
PBE1PBE         1.022                        
wB97X-D     0.691   0.702       1.057       0.959     1.322  
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   0.468 0.820 0.605 0.488 0.872 1.245 0.813 1.049 0.968 0.814 0.816 1.166 1.311 1.298 1.382 1.397
MP2=FULL   0.467 0.820 0.590 0.895 0.895 1.265 1.076 1.076 0.996   0.818 1.163 1.305 1.299 2.615 1.392
ROMP2 -5.412 0.827 0.827 0.606 0.878 0.878 1.254 1.056 1.056 0.967   0.825 1.167   1.309    
MP3         0.884                        
MP4   0.406     0.859       1.039       1.170        
Configuration interaction CID   0.390 0.745 0.526 0.817     0.995                  
CISD   0.391 0.739 0.527 0.809     0.990                  
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   0.392 0.755 0.528 0.823 0.823 1.206 1.006 1.006 0.935   0.751 1.111   1.249 1.324  
QCISD(T)         0.829             0.756 1.145        
Coupled Cluster CCD   0.391 0.760 0.527 0.831 0.831 1.212 1.011 1.011 0.943   0.756 1.115   1.255 1.331  
CCSD         0.824             0.752 1.112        
CCSD(T)         0.830             0.756 1.146 1.300 1.277 1.376 1.389
CCSD(T)=FULL         589.486             0.756 1.140 1.293 1.277 1.372 1.383
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

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.732   0.732   0.499 0.563
density functional B3LYP 1.077   1.077   0.842 0.921
Moller Plesset perturbation MP2 0.724   0.724   0.420 0.503
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.