National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for SeS (Selenium monosulfide)

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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G2 1.816
G3B3 2.491
G4 2.479

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -3.405 1.379 0.660   0.847 0.847 1.129 1.092 1.092 0.698 0.992 0.774 0.907 1.132 1.052
density functional LSDA -2.833 11.691 1.683 2.245 1.902 1.902 2.292         1.819 2.143 2.327  
SVWN   2.053         2.292       2.168        
BLYP -3.542     1.504 1.177 1.177 1.657     1.097   1.088 1.440    
B1B95 -2.651 10.210 1.051 1.617 1.188 1.188 1.519 1.509 1.509 1.111   1.176 1.392 1.598  
B3LYP -3.131 1.654 1.230 1.842 1.449 1.449 1.850 1.801 1.801 1.357 1.699 1.368 1.658 1.878 1.840
B3LYPultrafine                             2.756
B3PW91 -3.031 1.769 1.317 1.918 1.499 1.499 1.811 1.776 1.776 1.397   1.438 1.648    
mPW1PW91 -3.016 1.781 1.307 1.924 1.484 1.484 1.800 1.752 1.752 1.378   1.425 1.621    
M06-2X     1.602   1.602                    
PBEPBE -3.373 1.501 1.109   1.313 1.313 1.715 1.649 1.649 1.223   1.238 1.513    
PBE1PBE         1.451                    
HSEh1PBE   1.731     1.441   1.769           1.594    
TPSSh         1.429   1.746     1.329     1.580    
wB97X-D     1.350   1.518   1.837   1.793   1.707 1.837 1.659   1.805
B97D3   1.420     1.253       1.608           1.656
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 -4.290 0.949 0.732 1.156 0.974 0.974 1.354 1.291 1.291 1.190 1.192 0.918 1.442 1.602 1.713
MP2=FULL -4.297 0.950 0.729 1.153 0.973 0.973 1.352 1.302 1.302 1.171   0.916 1.426    
MP3=FULL         1.024   1.383                
MP4   0.929     0.969                    
B2PLYP         1.236               1.517    
Configuration interaction CID   1.168 0.784 1.373 1.010     1.296              
CISD   1.149 0.770 1.360 0.995     1.282              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1.090 0.798 1.326 1.035 1.035 1.393 1.340 1.340 1.234          
QCISD(T)         0.994             0.925 1.468 1.630  
Coupled Cluster CCD   1.136 0.812 1.346 1.052 1.052 1.411 1.356 1.356 1.267          
CCSD         1.040                    
CCSD(T)                       0.928 1.472 1.632  
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 aug-cc-pVDZ aug-cc-pVTZ

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 1.616   1.624   1.551 1.608
density functional B3LYP 2.051   2.052   1.910 1.974
Moller Plesset perturbation MP2 1.081   1.311   1.073 0.924
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.