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 GeH2 (germylene)

Experimental Electron Affinity is 1.097 ± 0.0027 eV
Please note! These calculated electron affinity 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

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G2 1.067
G3B3 1.155
CBS-Q 1.123

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) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -4.378 0.335 0.293 0.492 0.386 0.358 0.627 0.548 0.540 0.390 0.370 0.525 0.601 0.643 0.650 0.649
ROHF   0.335 0.293 0.492 0.386 0.358 0.651 0.548 0.540   0.370 0.525 0.601 0.643 0.650 0.649
density functional LSDA   1.271 1.271 1.421 1.350 1.343 1.711 1.615 1.626 1.344 1.360 1.588   1.739 1.739  
BLYP   0.511 0.526 0.663 0.600 0.587 1.035 0.902 0.908 0.584 0.610 0.856        
B1B95 -3.110 0.495 0.495 0.629 0.526 0.526 0.838 0.774 0.778 0.524 0.578 0.748   0.907 0.897  
B3LYP -3.343 0.729 0.731 0.884 0.807 0.792 1.165 1.063 1.068 0.794 0.814 1.026 1.116 1.192 1.190 1.188
B3LYPultrafine         0.807                   1.189  
B3PW91 -3.222 0.872 0.859 1.015 0.930 0.916 1.215 1.123 1.127 0.917 0.925 1.104        
mPW1PW91 -3.258 0.872 0.856 1.014 0.927 0.912 1.213 1.112 1.115 0.914 0.919 1.093   1.221 1.224  
M06-2X     0.866                          
PBEPBE   0.769 0.766 0.903 0.833 0.822 1.204 1.075 1.080 0.816 0.831 1.045   1.216 1.222  
TPSSh         0.900   1.175     0.878   1.048        
wB97X-D     0.695   0.755       0.953     0.926     1.053  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 -4.561 0.318 0.487 0.480 0.584 0.577 0.892 0.778 0.792 0.665 0.599   1.012 1.014   1.087
MP2=FULL -4.562 0.316 0.487 0.469 0.601 0.591 0.906 0.801 0.812 0.675 0.599   0.986 1.010 1.067  
ROMP2 -4.571 0.494 0.494 0.473 0.590 0.583 0.898 0.782 0.797 0.682 0.609 0.919   1.030    
MP3         0.579                      
MP3=FULL         0.585   0.889                  
MP4   0.273     0.573       0.784     0.919        
Configuration interaction CID   0.268 0.422 0.428 0.529     0.722                
CISD   0.268 0.428 0.428 0.538     0.727                
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   0.258 0.439 0.417 0.550 0.533 0.843 0.744 0.746 0.653 0.543 0.870   0.974 1.049  
QCISD(T)         0.559           0.553 0.902        
Coupled Cluster CCD   0.257 0.429 0.417 0.537 0.525 0.837 0.736 0.742 0.634 0.538 0.852   0.962 1.030  
CCSD         0.547           0.542 0.868        
CCSD(T)         0.558           0.552 0.901 1.033 1.009 1.096  
CCSD(T)=FULL         0.567           0.551 0.889   1.005 1.083  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 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 0.489   0.537   0.374 0.314
density functional B3LYP 1.004   1.050   0.842 0.818
Moller Plesset perturbation MP2 0.505   0.561   0.327 0.290
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.