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

Calculated Electron Affininty for S (Sulfur atom)

Experimental Electron Affinity is 2.077103 ± 0.000003 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
G4 2.040
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 0.554 0.918 0.932 0.931     0.292 0.639 0.781 0.935 0.909 0.905
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 2.874  
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 -5.708 3.691 1.320 1.536 1.531 1.517 2.015 2.000 2.000 1.520   1.272 1.681   2.036 2.010  
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                     2.206  
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 2.084  
PBEPBE -5.696 1.403 1.379 1.610 1.603 1.603 2.157 2.116 2.116 1.606   1.324 1.775   2.178 2.166  
PBE1PBE         1.617                        
TPSSh         -0.281   0.214           -0.200        
Moller Plesset perturbation MP2 -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 1.805 1.796 1.934 2.017
MP2=FULL -6.974 0.666 0.720 0.912 0.962 0.962 1.448 1.432 1.432 1.362   0.802 1.504 1.807 1.800 1.937 2.019
ROMP2 -6.971 2.440 0.356 0.554 0.554 0.554 0.918 0.932 0.932 0.548   0.292 0.639   0.935    
MP3         0.932   -2958.496                    
MP3=FULL         -1.008   -0.389                    
MP4   0.694     0.929       1.405       1.509     2.059  
Configuration interaction CID   0.686 0.634 0.945 0.880     1.324                  
CISD   0.685 0.636 0.944 0.878     1.328                  
Quadratic configuration interaction QCISD   0.698 0.666 0.961 0.915 0.915 1.413 1.377 1.377 1.320   0.736 1.460   1.735 1.866  
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 1.370 1.323   0.736 1.463   1.729 1.867  
CCSD         0.914             0.734 1.460        
CCSD(T)         0.926             0.735 1.499 1.828 1.784 1.948 2.036
CCSD(T)=FULL         0.927             0.737 1.498 1.827 1.785 1.948 2.035

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 MP2 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.