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

Calculated Electron Affininty for S (Sulfur atom)

Experimental Electron Affinity is 2.0771 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 PM6  
composite G1 1.956
G2MP2 1.977
G2 2.003
G3 2.065
G3B3 2.079
G3MP2 2.076
CBS-Q 2.090
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 -6.971 0.360 0.337 0.547 0.532 0.532 0.899 0.908 0.908 0.528 0.633 0.278 0.617 0.759 0.921 0.890 0.885
ROHF   0.365 0.356   0.554 0.554 0.918 0.932       0.292 0.639        
density functional LSDA -5.048 4.749 2.062 2.300 2.300 2.300 2.855 2.850 2.850 2.245   2.005 2.461   2.832    
BLYP -5.865 1.236 1.238 1.478 1.491 1.491 2.135 2.099 2.062 1.477   1.189 1.689        
B1B95   3.691 1.320 1.536 1.531 1.531 2.015 2.000 2.000     1.272 1.681   2.036    
B3LYP -5.639 1.436 1.419 1.656 1.651 1.651 2.195 2.176 2.176 1.658 1.851 1.366 1.838 2.010 2.213 2.206 2.203
B3LYPultrafine         1.651                        
B3PW91 -5.543 1.510 1.487 1.688 1.682 1.682 2.125 2.123 2.123 1.683   1.429 1.830        
mPW1PW91 -5.578 1.490 1.449 1.647 1.658 1.658 2.096 2.084 2.066 1.640   1.408 1.795   2.107    
PBEPBE -5.696   1.379 1.610 1.603 1.603 2.157 2.116 2.116 1.606   1.324 1.775   2.178 2.166  
Moller Plesset perturbation MP2FC -6.971 0.662 0.718 0.908 0.959 0.959 1.445 1.429 1.429 1.358 1.150 0.798 1.502   1.796 1.934  
MP2FU   0.666     0.962 0.962 1.448 1.432 1.432     0.802     1.800    
MP3         0.932                        
MP4   0.694     0.929               1.509     2.059  
Configuration interaction CID         0.880     1.324                  
CISD   0.685     0.878                        
Quadratic configuration interaction QCISD   0.698   0.961 0.915 0.915 1.413 1.377       0.736 1.460        
QCISD(T)         0.926             0.736 1.499        
Coupled Cluster CCD   0.699 0.663 0.962 0.916 0.916 1.396 1.370       0.736 1.463        
CCSD         0.914             0.734 1.460        
CCSD(T)         0.926             0.735 1.499   1.784 1.948  
CCSD(T)=FULL         0.927             0.737 1.498   1.785 1.948  
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 0.645 0.629 0.704 0.687 0.311 0.188
density functional B3LYP 1.810 1.805 1.830 1.825 1.420 1.297
Moller Plesset perturbation MP2FC 0.966 1.108 1.087 1.208 0.532 0.473
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.