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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for HSe (Selenium monohydride)

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 PM3  
PM6  
composite G2 2.336
G4 2.353

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 -3.493 0.579 0.415 0.935 0.700 0.697 1.235 1.031 1.037 0.677 1.044 0.703 1.034 1.131 1.250   1.191
density functional LSDA -1.906 8.465 2.005 2.401 2.303 2.307 3.002 2.753 2.768 2.315   2.322 2.829   3.034    
SVWN   2.014         3.002                    
BLYP -5.765 1.136 1.116 1.519 1.418 1.419 2.230 1.903       1.438 1.975        
B1B95 -2.372 7.162 1.286 1.706   1.579 2.201 1.949 1.959 1.583   1.592 2.070   2.294    
B3LYP -2.459 1.383 1.343 1.755 1.636 1.637 2.338 2.072     2.127 1.652 2.130 2.245 2.363 2.347 2.345
B3PW91 -2.371 1.492 1.434 1.845 1.708 1.710 2.298 2.080       1.724 2.128        
mPW1PW91 -2.396 1.472 1.405 1.821 1.676 1.678 2.267 2.038       1.693 2.084        
M06-2X         1.681                        
PBEPBE -2.539 1.348 1.305 1.707 1.588 1.591 2.306 2.010   1.585   1.609 2.074        
PBE1PBE         1.647                        
HSEh1PBE         1.644                        
TPSSh             2.267                    
Moller Plesset perturbation MP2 -3.495 0.766 1.030 1.158 1.336 1.356 1.971 1.720     1.758 1.329 2.004   2.178    
MP2=FULL -3.497 0.765 1.031 1.154 1.355 1.375 1.990 1.746       1.331 2.001        
MP3=FULL         1.304   1.926                    
MP4   0.772     1.282               1.977        
B2PLYP         1.485               2.023        
Configuration interaction CID   0.755 0.899 1.150 1.214     1.581                  
CISD   0.753 0.895 1.147 1.209     1.576                  
Quadratic configuration interaction QCISD   0.765 0.948 1.163 1.264 1.282 1.882 1.642       1.244 1.901        
QCISD(T)         1.268             1.316 2.146   2.221    
Coupled Cluster CCD   0.768 0.952 1.166 1.269 1.288 1.886 1.647       1.249 1.909        
CCSD(T)                       1.250 1.953   2.125    

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 1.140   1.157   0.849 1.289
density functional B3LYP 2.107   2.133   1.751 2.333
Moller Plesset perturbation MP2 1.422   1.444   1.018 1.603
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.