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

Calculated Electron Affininty for Si (Silicon atom)

Experimental Electron Affinity is 1.389518 ± 0.000044 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 1.319
G2MP2 1.299
G2 1.355
G3 1.378
G3B3 1.380
G3MP2 0.392
G4 0.458
CBS-Q 1.362

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 -7.048 0.556 0.488 0.696 0.628 0.628 0.887 0.729 0.728 0.594 0.688 0.487 0.588 0.764 0.866 0.855 0.850
ROHF   0.553 0.553 0.693 0.693 0.693 0.951 0.790 0.790     0.581 0.693 0.872 0.966 0.961 0.957
density functional LSDA -5.947 3.166 1.439 1.610 1.588 1.588 1.986 1.776 1.776 1.599   1.467 1.640   2.004 2.006  
BLYP -6.749 0.611 0.585 0.769 0.745 0.745 1.198 0.935 0.935 0.754   0.617 0.785        
B1B95 -6.500 2.279 0.802 0.966 0.947 0.947 1.287 1.085 1.085 0.951   0.835 0.957   1.308 1.302  
B3LYP -6.510 0.826 0.800 0.972 0.947 0.947 1.329 1.109 1.109 0.953 1.073 0.826 0.976 1.198 1.350 1.347 1.344
B3LYPultrafine         0.947                     0.398  
B3PW91 -6.293 1.084 1.047 1.200 1.170 1.170 1.469 1.300 1.300 1.167   1.060 1.186        
mPW1PW91 -6.297 1.083 1.044 1.198 1.166 1.166 1.458 1.288 1.288 1.160   1.055 1.175   1.477 1.470  
PBEPBE -6.424 1.000 0.964 1.134 1.104 1.104 1.470 1.253 1.253 1.106   0.983 1.124   1.499 1.495  
PBE1PBE         1.152                        
TPSSh         -0.281   0.214           -0.200        
Moller Plesset perturbation MP2 -7.048 0.931 1.721 1.082 1.857 1.857 2.177 2.016 2.016 2.477 2.139 2.012 2.596 1.295 2.580 2.931 1.409
MP2=FULL -7.271 1.081 0.602 0.685 2.128 2.128 2.480 5.392 5.392 1.028   2.159 1.068 1.290 2.741 1.389 1.404
ROMP2 -7.048 1.841 0.553 0.693 0.693 0.693 0.951 0.791 0.791 0.696   0.581 0.693   0.966    
MP3         2.156   -1.029                    
MP3=FULL         -1.008   -0.389                    
MP4   1.063     2.237       0.842       3.129     3.474  
B2PLYP                         0.161        
Configuration interaction CID   0.418 0.520 0.604 2.201     2.362                  
CISD   1.070 0.519 0.604 2.213     0.804                  
Quadratic configuration interaction QCISD   1.073 0.526 1.245 2.229 2.229 2.568 2.394 0.814 0.968   2.466 3.035   1.258 1.327  
QCISD(T)         2.254             2.495 3.141        
Coupled Cluster CCD   1.071 2.064 1.242 2.216 2.216 2.550 2.377 0.814 0.975   2.457 3.025   1.268 1.338  
CCSD         2.227             2.465 3.034        
CCSD(T)         2.253             2.495 3.142 1.291 3.123 3.492 1.408
CCSD(T)=FULL         2.518             2.634 4.617 1.282 3.277 5.001 1.400

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 0.750 0.655 0.833 0.739 0.587 0.462
density functional B3LYP 1.078 1.045 1.117 1.084 0.897 0.732
Moller Plesset perturbation MP2 1.046 2.077 1.231 2.261 0.816 0.848
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.