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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
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 0.729 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 0.951 0.790       0.581 0.693        
density functional LSDA -5.947 3.166 1.461 1.610 1.607 1.607 1.986 1.776 1.776 1.599   1.467 1.640   2.004    
BLYP -6.749 0.611 0.604 0.769 0.764 0.764 1.219 0.980 0.935 0.754   0.641 0.836        
B1B95 -6.416 2.302 0.818 0.972 0.947 0.951 1.290 1.083 1.083 0.955   0.840 0.957   1.308    
B3LYP -6.510 0.826 0.799 0.972 0.947 0.947 1.329 1.109 1.109 0.953 1.073 0.826 0.976 1.198 1.350 1.348 1.345
B3LYPultrafine         0.947                        
B3PW91 -6.293 1.084 1.048 1.200 1.170 1.170 1.469 1.300 1.300 1.167   1.060 1.185        
mPW1PW91 -6.297 1.100 1.044 1.198 1.181 1.181 1.473 1.304 1.288 1.160   1.071 1.191   1.477    
PBEPBE -6.424 1.002 0.964 1.135 1.104 1.104 1.470 1.253 1.253 1.106   0.983 1.124   1.499 1.496  
Moller Plesset perturbation MP2FC -7.247 0.515 0.605 0.685 0.762 0.762 1.071 0.877 0.877 1.028 0.914 0.789 1.070   1.314 1.390  
MP2FU   0.514     0.760 0.760 1.068 0.874 0.874     0.790     1.315    
MP3         0.738                        
MP4   0.441     0.717               1.089     1.463  
Configuration interaction CID         0.683     0.805                  
CISD   0.418     0.680                        
Quadratic configuration interaction QCISD   0.420   0.607 0.689 0.689 1.017 0.814       0.722 1.012        
QCISD(T)         0.692             0.725 1.053        
Coupled Cluster CCD   0.420 0.526 0.606 0.691 0.691 1.015 0.814       0.729 1.022        
CCSD         0.688             0.723 1.014        
CCSD(T)         0.692             0.726 1.055   1.290 1.391  
CCSD(T)=FULL         0.690             0.725 1.050   1.289 1.387  
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 0.731
Moller Plesset perturbation MP2FC 0.720 0.884 0.835 0.991 0.497 0.412
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.