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

Calculated Electron Affininty for SeO (Selenium monoxide)

Experimental Electron Affinity is 1.456 ± 0.02 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 G4 1.437
CBS-Q 1.493

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 -3.160 0.628 0.292 1.275 2.060 0.338 0.751 0.622 0.622 0.126 0.645 0.455 0.467 0.556 0.840 0.666 0.651
density functional LSDA -3.540 7.209 0.632 1.396 1.140 1.140 1.940     1.185   1.122 1.617   2.018    
SVWN   0.532         1.940                    
BLYP -4.145 -0.164 -0.083 0.683 0.423 0.423 1.314 0.830 0.830 0.444   0.413 0.927        
B1B95 -3.256 6.077 0.070 0.799   0.422 2.248 0.760 0.760 0.429   0.481 0.974   1.367    
B3LYP -3.623 0.275 0.298 1.077 0.734 0.734 1.488 1.092 1.092 0.728 1.290 0.736 1.155 1.319 1.566 1.513 1.506
B3PW91 -3.531 0.380 0.378 1.141 0.772 0.772 1.420 1.077 1.077 0.763   0.784 1.122        
mPW1PW91 -3.480 0.413 0.389 1.158 0.762 0.762 1.404 1.058 1.058 0.744   0.778 1.095        
M06-2X         0.919                        
PBEPBE -4.000 0.019 0.075 0.825 0.537 0.537 1.340 0.890 0.890 0.554   0.535 0.970        
PBE1PBE         0.719                        
HSEh1PBE         0.778                        
TPSSh             1.362                    
Moller Plesset perturbation MP2 -4.523 -0.728 -0.630 -0.129 -0.179 -0.179 0.596 0.083 0.083 0.187 0.320 -0.254 0.481   0.774    
MP2=FULL -4.525 -0.733 -0.631 -0.141 -0.165 -0.165 0.612 0.113 0.113 0.207   -0.254 0.478        
MP3=FULL         0.230   0.893                    
MP4   -0.571     0.001               0.600        
B2PLYP         0.458               0.920        
Configuration interaction CID   -0.199 -0.115 0.493 0.198     0.475                  
CISD   -0.191 -0.096 0.553 0.244     0.504                  
Quadratic configuration interaction QCISD   -0.242 -0.034 0.592 0.423 0.423 1.085 0.704 0.704 0.595   0.384 0.930        
QCISD(T)         0.312             0.545 1.403        
Coupled Cluster CCD   -0.307 -0.183 0.383 0.195 0.195 0.860 0.482 0.482 0.464   0.156 0.771        
CCSD         0.405                        
CCSD(T)                       0.260 0.866        

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 1.575   1.568   1.376 1.543
density functional B3LYP 1.553   1.572   1.314 1.525
Moller Plesset perturbation MP2 0.245   0.243   0.011 0.266
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.