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 HSe (Selenium monohydride)

18 06 04 13 53
Experimental Electron Affinity is 2.21 ± 0.03 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 2.336
G3 2.351
G3B3 2.353
G3MP2 2.348
G4 2.356
CBS-Q 2.367

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 -3.493 0.579 0.415 0.935 0.700 0.697 1.235 1.031 1.037 0.677 1.208 1.044 0.703 1.034 1.131 1.250 1.198   1.250 1.198
density functional LSDA -1.903 2.006 2.006 2.402 2.303 2.311 3.005 2.754 2.770 2.318     2.324 2.830   3.035 3.030      
BLYP -2.719 1.133 1.116 1.518 1.418 1.421 2.232 1.902 1.913 1.420 2.243 1.974 1.438 1.976   2.251 2.240   2.260 2.247
B1B95 -2.739 1.365 1.365 1.828 1.706 1.828 2.330 2.033 2.042 1.703 2.196 1.991 1.666 2.071   2.296 2.269   2.219 2.191
B3LYP -2.457 1.383 1.345 1.757 1.636 1.639 2.340 2.072 2.083 1.637 2.350 2.129 1.653 2.131 2.246 2.365 2.348 2.346 2.367 2.349
B3LYPultrafine   1.385     1.636 1.636 2.338 2.073   1.634 2.350 2.127 1.652 2.130   2.363 2.347   2.367 2.349
B3PW91 -2.369 1.492 1.436 1.847 1.709 1.712 2.300 2.080 2.092 1.707 2.303 2.125 1.726 2.129   2.323 2.298   2.325 2.300
mPW1PW91 -2.393 1.472 1.407 1.823 1.677 1.680 2.269 2.038 2.049 1.674 2.265 2.082 1.695 2.085   2.290 2.260   2.293 2.262
M06-2X -2.331 1.464 1.369 1.818 1.681 1.681 2.239 2.026 2.032 1.679 2.232 2.049 1.673 2.036   2.226 2.208   2.227 2.208
PBEPBE -2.536 1.345 1.306 1.707 1.589 1.594 2.308 2.009 2.021 1.588 2.310 2.072 1.610 2.074   2.325 2.308   2.333 2.313
PBEPBEultrafine   1.349     1.590 1.591 2.306 2.011   1.585 2.310 2.072 1.610 2.074   2.325 2.308   2.333 2.313
PBE1PBE -2.445 1.375 1.375 1.793 1.648 1.648 2.249 2.015 2.025 1.643 2.249 2.060 1.664 2.062   2.272 2.246   2.274 2.248
HSEh1PBE -2.450 1.439 1.376 1.786 1.645 1.646 2.259 2.027 2.037 1.642 2.262 2.077 1.663 2.078   2.285 2.262   2.287 2.263
TPSSh -2.450 1.472 1.394 1.820 1.674 1.673 2.270 2.036 2.045 1.669 2.261 2.078 1.690 2.082 2.165 2.288 2.259 2.256 2.292 2.262
wB97X-D -2.400 1.509 1.436 1.821 1.682 1.684 2.285 2.055 2.068 1.686 2.291 2.106 1.699 2.107 2.213 2.321 2.288 2.287 2.322 2.288
B97D3 -2.536 1.253 1.212 1.654 1.537 1.538 2.266 1.989 1.999 1.531 2.273 2.050 1.570 2.044 2.153 2.300 2.265 2.261 2.305 2.270
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 -3.495 0.766 1.030 1.159 1.336 1.356 1.971 1.720 1.755 1.547 2.212 1.758 1.329 2.004 2.248 2.178 2.299 2.376 2.184 2.303
MP2=FULL -3.497 0.765 1.031 1.155 1.355 1.375 1.990 1.746 1.781 1.573 2.246 1.753 1.331 2.001 2.245 2.179 2.298   2.185 2.302
MP3         1.302   0.886       2.173 1.690 1.276 1.944            
MP3=FULL   0.772 0.978 1.163 1.304 1.323 1.926 1.673 1.707 1.534 2.163 1.681 1.275 1.936   2.118 2.216   2.122 2.218
MP4   0.772     1.282       1.708   2.203 1.702 1.264 1.977   2.143 2.280   2.151 2.284
MP4=FULL   0.771     1.289       1.722   2.224   1.263 1.973   2.144 2.280   2.152 2.283
B2PLYP -2.839 1.138 1.189 1.514 1.486 1.491 2.153 1.895 1.912 1.557 2.240 1.940 1.490 2.023   2.243 2.268   2.248 2.270
B2PLYP=FULL -2.839 1.137 1.190 1.513 1.492 1.497 2.159 1.904 1.920 1.565 2.252 1.938 1.491 2.022   2.243 2.267   2.248 2.270
B2PLYP=FULLultrafine -2.839 1.138 1.190 1.513 1.492 1.497 2.158 1.904 1.920 1.565 2.252 1.938 1.491 2.022   2.243 2.267   2.248 2.270
Configuration interaction CID   0.755 0.899 1.150 1.214     1.581     1.999   1.194 1.782         1.970 2.020
CISD   0.753 0.895 1.147 1.209     1.576     1.991   1.189 1.775         1.966 2.011
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   0.765 0.948 1.163 1.264 1.282 1.882 1.642 1.674 1.488 2.109 1.662 1.244 1.901   2.073 2.162   2.078  
QCISD(T)         1.268     1.657     2.179 1.684 1.250 1.952   2.127 2.249   2.134 2.252
QCISD(T)=FULL         1.275   1.913       2.190   1.250 1.947 2.197 2.126 2.245 2.316 2.134 2.249
Coupled Cluster CCD   0.768 0.952 1.166 1.269 1.288 1.886 1.647 1.681 1.495 2.116 1.667 1.249 1.909   2.073 2.171   2.077 2.173
CCSD         1.263 1.282 1.881 1.641 1.673 1.488 2.108 1.662 1.244 1.901 2.123 2.070 2.162 2.227 2.074 2.164
CCSD=FULL         1.269         1.493 2.113 1.654 1.243 1.895 2.116 2.068 2.156 2.220 2.073 2.158
CCSD(T)         1.268 1.288 1.907 1.657 1.692 1.532 2.179 1.685 1.250 1.953 2.202 2.125 2.248 2.321 2.132 2.252
CCSD(T)=FULL         -660.798           2.190 1.678 1.250 1.947   2.124     2.131 2.248
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 1.140   1.157   0.849 1.289 0.951   1.022
density functional LSDA             2.714    
BLYP             1.856   1.964
B1B95             1.895   1.986
B3LYP 2.107   2.133   1.751 2.333 2.021   2.118
B3LYPultrafine             2.021   2.118
B3PW91             2.028   2.115
mPW1PW91             1.985   2.072
M06-2X             1.934   2.050
PBEPBE             1.961   2.062
PBEPBEultrafine             1.961   2.062
PBE1PBE             1.961   2.050
HSEh1PBE             1.978   2.067
TPSSh             1.984   2.067
wB97X-D 2.127   2.149   1.835 2.314 2.006   2.098
B97D3             1.935   2.032
Moller Plesset perturbation MP2 1.422   1.444   1.018 1.603 1.923   2.011
MP2=FULL             1.922   2.006
MP3             1.864   1.947
MP3=FULL             1.859   1.937
MP4             1.899   1.985
MP4=FULL             1.897   1.980
B2PLYP             1.926   2.019
B2PLYP=FULL             1.925   2.017
B2PLYP=FULLultrafine             1.925   2.017
Configuration interaction CID             1.705   1.765
CISD             1.698   1.758
Quadratic configuration interaction QCISD             1.824   1.902
QCISD(T)             1.876   1.958
QCISD(T)=FULL             1.872   1.951
Coupled Cluster CCD             1.831   1.910
CCSD             1.824   1.903
CCSD=FULL             1.819   1.894
CCSD(T)             1.876   1.959
CCSD(T)=FULL             1.872   1.952
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.