return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

Calculated Electron Affininty for Se (Selenium atom)

18 06 04 13 53
Experimental Electron Affinity is 2.02067 ± 0.00002 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 PM3  
PM6  
composite G2 2.031
G3 1.972
G3B3 1.985
G4 1.982
CBS-Q 2.089

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 -4.399 0.068 0.118 0.466 0.421 0.421 0.998 0.791 0.791 0.421 0.989 0.798 0.424 0.808 0.914 1.010 0.983 0.981 1.010 0.984
ROHF   0.070 0.135 0.470 0.438 0.438 1.015 0.813 0.813   1.011 0.821 0.440 0.831 0.936 1.026 1.003 0.999 1.026 1.003
density functional LSDA       2.124 2.128     2.619                        
BLYP -3.465 0.850 0.899 1.263 1.240 1.205 2.101 1.718 1.718 1.230 2.113 1.786 1.333 1.828   2.109 2.109   2.116 2.116
B1B95 -3.152 1.041 1.041 1.381 1.345 1.345 2.006 1.750 1.750 1.344 2.004 1.785 1.357 1.789   2.017 1.995   2.018 1.997
B3LYP -3.209 1.068 1.145 1.471 1.446 1.446 2.193 1.915 1.915 1.440 2.204 1.965 1.453 1.971 2.093 2.205 2.200 2.197 2.207 2.203
B3LYPultrafine   1.068     1.446 1.446 2.193 1.916   1.440 2.204 1.965 1.453 1.971   2.205 2.201   2.207 2.203
B3PW91 -3.121 1.141 1.203 1.527 1.487 1.487 2.117 1.894 1.894 1.479 2.124 1.932 1.500 1.937   2.133 2.120   2.134 2.122
mPW1PW91 -3.149 1.111 1.170 1.492 1.450 1.450 2.080 1.846 1.846 1.442 2.080 1.883 1.464 1.888   2.096 2.075   2.097 2.078
M06-2X -3.216 1.065 1.096 1.407 1.381 1.381 1.995 1.781 1.781 1.375 1.995 1.800 1.374 1.780   1.982 1.964   1.982 1.965
PBEPBE -3.275 1.020 1.080 1.405 1.369 1.369 2.130 1.824 1.824 1.358 2.135 1.881 1.383 1.883   2.140 2.131   2.145 2.137
PBEPBEultrafine   1.020     1.369 1.369 2.130 1.826   1.358 2.135 1.881 1.383 1.884   2.139 2.131   2.145 2.137
PBE1PBE -3.195 1.137 1.137 1.458 1.417 1.417 2.059 1.820 1.820 1.409 2.061 1.858 1.431 1.863   2.073 2.058   2.074 2.060
HSEh1PBE -3.205 1.091 1.154 1.467 1.428 1.428 2.080 1.846 1.846 1.421 2.087 1.890 1.443 1.894   2.099 2.088   2.100 2.090
TPSSh -3.253 1.104 1.154 1.487 1.441 1.441 2.077 1.845 1.845 1.435 2.077 1.882 1.461 1.887 1.980 2.096 2.076 2.075 2.099 2.080
wB97X-D -3.167 1.193 1.252 1.533 1.496 1.496 2.141 1.913 1.913 1.499 2.156 1.952 1.516 1.962 2.074 2.175 2.155 2.151 2.175 2.155
B97D3 -3.347 0.881 1.100 1.347 1.326 1.345 1.822 1.792 1.748 1.301 2.047 1.881 1.404 1.789 2.018 2.099 2.069 2.074 1.871 2.022
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 -4.399 0.257 0.648 0.686 0.963 0.963 1.617 1.372 1.372 1.172 1.850 1.381 0.921 1.632 1.888 1.783 1.927 2.013 1.788 1.930
MP2=FULL -4.400 0.257 0.649 0.683 0.984 0.984 1.637 1.400 1.400 1.198 1.883 1.376 0.924 1.630 1.886 1.785 1.926 2.012 1.790 1.930
ROMP2 -4.399 0.641 0.641 0.688 0.963 0.963 1.613 1.373 1.373 1.172 1.848 1.375 0.916 1.624   1.775     1.781 1.922
MP3         0.949   0.472       1.868 1.339 0.886 1.626         1.772 1.916
MP3=FULL   0.279 0.613 0.709 0.954 0.954 1.606 1.354 1.354 1.206 1.861 1.330 0.885 1.619   1.767 1.909   1.770 1.911
MP4   0.285     0.929       1.352   1.895 1.349 0.871 1.654   1.784 1.964   1.790 1.967
MP4=FULL   0.284     0.938       1.368   1.916   0.872 1.652   1.786 1.965   1.792 1.968
B2PLYP -3.639 0.755 0.932 1.164 1.236 1.236 1.940 1.677 1.677 1.306 2.025 1.710 1.225 1.797   2.008 2.050   2.011 2.052
B2PLYP=FULL -3.639 0.756 0.933 1.163 1.243 1.243 1.947 1.687 1.687 1.316 2.037 1.708 1.226 1.797   2.008 2.050   2.012 2.052
B2PLYP=FULLultrafine -3.639 0.756 0.933 1.163 1.243 1.243 1.947 1.687 1.687 1.316 2.037 1.708 1.226 1.797   2.008 2.050   2.012 2.052
Configuration interaction CID   0.281 0.556 0.714 0.887     1.289     1.741   0.830 1.508         1.662 1.759
CISD   0.280 0.554 0.713 0.884     1.287     1.739   0.829 1.506         1.662 1.757
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   0.287 0.594 0.722 0.924 0.924 1.579 1.336 1.336 1.180 1.832 1.329 0.867 1.610   1.744 1.883   1.748 1.886
QCISD(T)         0.925     1.349     1.891 1.345 0.869 1.648   1.787 1.956   1.793 1.960
QCISD(T)=FULL         0.934   1.609       1.903   0.869 1.644 1.921 1.787 1.955 2.044 1.794 1.958
Coupled Cluster CCD   0.288 0.596 0.723 0.927 0.927 1.577 1.338 1.338 1.181 1.831 1.327 0.868 1.609   1.738 1.883   1.740 1.885
CCSD         0.924 0.924 1.578 1.336 1.336 1.180 1.832 1.329 0.867 1.610 1.860 1.741 1.883 1.967 1.744 1.885
CCSD=FULL         0.932         1.188 1.838 1.321 0.866 1.604 1.853 1.740 1.879 1.961 1.743 1.881
CCSD(T)         0.925 0.925 1.601 1.349 1.349 1.216 1.891 1.346 0.869 1.648 1.925 1.785 1.956 2.047 1.791 1.959
CCSD(T)=FULL         0.934           1.903 1.339 0.869 1.644 1.922 1.785 1.954 2.044 1.792 1.957
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 0.746   0.746   0.383 0.886 0.708   0.793
ROHF             0.730   0.815
density functional LSDA             2.519    
BLYP             1.694   1.819
B1B95             1.675   1.780
B3LYP 1.890   1.890   1.483 2.115 1.849   1.960
B3LYPultrafine             1.849   1.960
B3PW91             1.824   1.926
mPW1PW91             1.776   1.877
M06-2X             1.669   1.795
PBEPBE             1.757   1.874
PBEPBEultrafine             1.757   1.874
PBE1PBE             1.748   1.852
HSEh1PBE             1.781   1.884
TPSSh             1.780   1.876
wB97X-D 1.902   1.902   1.549 2.081 1.851   1.947
B97D3             1.661   1.685
Moller Plesset perturbation MP2 1.015   1.015   0.542 1.183 1.540   1.636
MP2=FULL             1.540   1.631
ROMP2             1.533   1.629
MP3             1.535   1.625
MP3=FULL             1.530   1.617
MP4             1.564   1.657
MP4=FULL             1.563   1.654
B2PLYP             1.688   1.793
B2PLYP=FULL             1.688   1.791
B2PLYP=FULLultrafine             1.688   1.791
Configuration interaction CID             1.418   1.487
CISD             1.417   1.486
Quadratic configuration interaction QCISD             1.519   1.607
QCISD(T)             1.558   1.649
QCISD(T)=FULL             1.555   1.644
Coupled Cluster CCD             1.519   1.606
CCSD             1.520   1.608
CCSD=FULL             1.515   1.600
CCSD(T)             1.558   1.650
CCSD(T)=FULL             1.556   1.644
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.