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Calculated Electron Affininty for Ge (Germanium atom)

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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 AM1  
PM3  
PM6  
composite G2 1.337
G3 1.254
G3B3 1.256
G4 1.265
CBS-Q 1.389

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF -5.209 0.517 0.517 0.645 0.553 0.553 0.911 0.755 0.755 0.552 0.873 0.505 0.512 0.706 0.809 0.882 0.877 0.873 0.882 0.877
ROHF   0.505 0.580 0.634 0.619 0.619 0.979 0.821 0.821   0.947 0.568 0.576 0.778 0.882 0.953 0.950 0.947 0.953 0.950
density functional LSDA 0.952   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 0.633 0.633 1.229 0.969 0.969 0.619 1.203 0.607 0.594 0.893   1.208 1.213   1.229 1.233
B1B95 -4.708 0.771 0.771 0.841 0.813 0.813 1.264 1.056 1.056 0.803 1.228 0.771 0.772 0.994   1.237 1.231   1.243 1.236
B3LYP -4.819 0.724 0.815 0.862 0.850 0.850 1.352 1.139 1.139 0.838 1.324 0.819 0.811 1.076 1.212 1.331 1.332 1.329 1.337 1.339
B3LYPultrafine   0.724     0.850 0.850 1.352 1.139   0.838 1.324 0.819 0.811 1.076   1.331 1.332   1.337 1.339
B3PW91 -4.615 0.954 1.017 1.080 1.048 1.048 1.462 1.283 1.283 1.033 1.429 1.020 1.010 1.238   1.438 1.438   1.441 1.442
mPW1PW91 -4.612 0.955 1.013 1.080 1.045 1.045 1.452 1.268 1.268 1.030 1.416 1.015 1.006 1.226   1.428 1.425   1.432 1.430
M06-2X -4.651 0.744 0.788 0.945 0.940 0.940 1.322 1.145 1.145 0.965 1.272 0.839 0.866 1.052   1.303 1.241   1.306 1.246
PBEPBE 83.208 0.858 0.926 0.978 0.954 0.954 1.461 1.226 1.226 0.934 1.428 0.924 0.913 1.171   1.436 1.439   1.451 1.453
PBEPBEultrafine   0.858     0.954 0.954 1.461 1.226   0.934 1.428 0.924 0.913 1.171   1.436 1.439   1.451 1.453
PBE1PBE -73.058 0.991 0.991 1.056 1.022 1.022 1.438 1.248 1.248 1.006 1.403 0.989 0.982 1.204   1.412 1.412   1.417 1.416
HSEh1PBE -10.355 0.921 0.980 1.032 1.001 1.001 1.438 1.245 1.245 0.986 1.403 0.971 0.963 1.192   1.415 1.411   1.419 1.416
TPSSh -0.149 0.934 0.979 1.055 1.020 1.020 1.421 1.221 1.221 1.008 1.373 0.971 0.969 1.181 1.288 1.395 1.381 1.380 1.403 1.389
wB97X-D -4.769 0.793 0.855 0.857 0.832 0.832 1.226 1.014 1.014 0.818 1.178 0.782 0.773 0.973 1.084 1.189 1.187 1.185 1.193 1.188
B97D3 -4.654 0.721 0.866 0.897 0.911 0.911 1.265 1.009 1.009 0.913 1.167 0.817 0.794 1.048 1.145 1.222 1.222 1.240 1.260 1.257
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -5.412 0.468 0.820 0.605 0.872 0.872 1.245 1.049 1.049 0.968 1.318 0.814 0.816 1.166 1.311 1.298 1.382 1.397 1.299 1.383
MP2=FULL -5.417 0.467 0.820 0.590 0.895 0.895 1.265 1.076 1.076 0.996 1.351 0.807 0.818 1.163 1.305 1.299 1.380 1.392 1.300 1.381
ROMP2 -5.412 0.827 0.827 0.606 0.878 0.878 1.254 1.056 1.056 0.967 1.322 0.820 0.825 1.167   1.309     1.310 1.384
MP3         0.884                              
MP4   0.406     0.859       1.039         1.170            
B2PLYP     0.735   0.778 0.778 1.221 1.017 1.017 0.805 1.226 0.735 0.733 1.018   1.227 1.254   1.231 1.257
B2PLYP=FULL     0.735   0.787 0.787 1.229 1.028 1.028 0.815 1.239 0.733 0.733 1.017   1.228 1.254   1.232 1.257
B2PLYP=FULLultrafine     0.735   0.787 0.787 1.229 1.028 1.028 0.815 1.239 0.733 0.733 1.017   1.228 1.254   1.232 1.257
Configuration interaction CID   0.391 0.746 0.527 0.818     0.996     1.268   0.742 1.077         1.228 1.281
CISD   0.392 0.740 0.528 0.811     0.992     1.262   0.737 1.073         1.221 1.275
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.393 0.756 0.529 0.824 0.824 1.207 1.007 1.007 0.937 1.288 0.748 0.752 1.112   1.251 1.326   1.252 1.327
QCISD(T)         0.829     1.016     1.330 0.752 0.756 1.145   1.277 1.375   1.279 1.376
QCISD(T)=FULL         0.838   1.227       1.338   0.755 1.140 1.292 1.277 1.371 1.381 1.279 1.372
Coupled Cluster CCD   0.392 0.761 0.528 0.832 0.832 1.213 1.012 1.012 0.945 1.294 0.749 0.757 1.116   1.257 1.333   1.258 1.334
CCSD         0.825 0.825 1.208 1.007 1.007 0.938 1.289 0.748 0.753 1.113 1.254 1.251 1.328 1.335 1.253 1.328
CCSD=FULL         0.834         0.947 1.297 0.740 0.752 1.107 1.246 1.250 1.323 1.328 1.252 1.324
CCSD(T)         0.830 0.830 1.221 1.016 1.016 0.972 1.331 0.753 0.756 1.146 1.301 1.277 1.376 1.389 1.279 1.377
CCSD(T)=FULL         0.839           1.339 0.744 0.756 1.140 1.293 1.277 1.372 1.383 1.279 1.373
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-pVDZ daug-cc-pVTZ

Electron Affinities 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 0.732   0.732   0.499 0.563 0.698   0.499
ROHF             0.765   0.569
density functional LSDA             1.720    
BLYP             0.888   0.607
B1B95             0.978   0.770
B3LYP 1.077   1.077   0.842 0.921 1.065   0.819
B3LYPultrafine             1.065   0.819
B3PW91             1.216   1.019
mPW1PW91             1.203   1.014
M06-2X             1.083   0.832
PBEPBE             1.153   0.924
PBEPBEultrafine             1.153   0.924
PBE1PBE             1.182   0.988
HSEh1PBE             1.175   0.971
TPSSh             1.165   0.971
wB97X-D 1.002   1.002   0.808 0.860 0.941   0.781
B97D3             1.040   0.814
Moller Plesset perturbation MP2 0.724   0.724   0.420 0.503 1.157   0.973
MP2=FULL             1.155   0.967
ROMP2             1.158   0.972
MP3             1.156    
MP3=FULL             1.150    
B2PLYP             1.008   0.789
B2PLYP=FULL             1.007   0.787
B2PLYP=FULLultrafine             1.007   0.787
Configuration interaction CID             1.071   0.874
CISD             1.066   0.870
Quadratic configuration interaction QCISD             1.106   0.917
QCISD(T)                 0.949
QCISD(T)=FULL                 0.940
Coupled Cluster CCD             1.110   0.922
CCSD             1.107   0.918
CCSD=FULL             1.102   0.910
CCSD(T)                 0.950
CCSD(T)=FULL                 0.941
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.