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Calculated Electron Affininty for Si (Silicon atom)

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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 AM1  
PM3  
composite G3 1.378
G4 1.348

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -7.048 0.556 0.488 0.696 0.628 0.628 0.887 0.729 0.729 0.594 0.843 0.688 0.487 0.588 0.764 0.866 0.855 0.850 0.855
ROHF   0.553 0.553 0.693 0.693 0.693 0.951 0.791 0.791   0.948 0.770 0.581 0.693 0.872 0.966 0.961 0.957  
density functional BLYP -6.749 0.611 0.585 0.769 -0.458 0.745 1.198 0.935 0.935 0.754 1.189 0.893 0.617 0.785   1.229 1.228    
B1B95 -6.408   0.824 0.978 0.957 0.957 1.288 1.086 1.086 0.960 1.279 1.053 0.847 0.964   1.309 1.301    
B3LYP -6.510 0.826 0.800 0.972 0.947 0.947 1.329 1.110 1.110 0.953 1.318 1.073 0.826 0.976 1.198 1.350 1.347 1.344  
B3LYPultrafine   0.826     0.947 0.947 1.329 1.110   0.953 1.318 1.073 0.826 0.976   1.350 1.347    
B3PW91 -6.293 1.084 1.047 1.200 1.170 1.170 1.469 1.300 1.300 1.167 1.456 1.266 1.060 1.186   1.486 1.481    
mPW1PW91 -6.297 1.083 1.044 1.198 1.166 1.166 1.458 1.288 1.288 1.160 1.442 1.254 1.055 1.175   1.477 1.470    
M06-2X -6.507 0.804 -0.571 0.922 0.905 0.905 1.238 1.070 1.070 0.925 1.236 1.040 0.794 0.908   1.258 1.227    
PBEPBE -6.424 1.000 0.964 1.134 1.104 1.104 1.470 1.253 1.253 1.106 1.461 1.212 0.983 1.124   1.499 1.495    
PBEPBEultrafine   1.000     1.104 1.104 1.470 1.253   1.106 1.461 1.212 0.983 1.124   1.499 1.495    
PBE1PBE -6.344   1.025 1.184 1.152 1.152 1.450 1.275 1.275 1.148 1.437 1.239 1.038 1.159   1.468 1.461    
HSEh1PBE -6.352 1.046 1.009 1.168 1.136 1.136 1.446 1.264 1.264 1.132 1.431 1.227 1.024 1.145   1.468 1.458    
TPSSh         1.128   1.415     -0.244       1.130          
wB97X-D     -0.420   -0.242   0.284   -0.020     -0.060 0.284 -0.157     0.350    
B97D3   0.301     0.460   0.839   0.619   0.863 0.606   0.555     0.924    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -7.247 0.515 0.605 0.685 -1.032 0.762 1.071 -0.793 0.877 1.028 1.351 0.914 0.789 1.070 1.295 1.314 1.390 1.409  
MP2=FULL -7.271 0.514 0.602 0.685 0.760 0.760 1.068 0.874 0.874 1.028 1.345 0.908 0.790 1.068 1.290 1.315 0.051 1.404  
ROMP2 -7.247   0.612 0.688 0.770 0.770 1.079 0.885 0.885 1.032 1.355 0.925 0.801 1.074   1.326      
MP3         0.738   1.059       1.384 0.904 0.790 1.096          
MP3=FULL         0.734   1.055                        
MP4   0.441     0.717       0.842   1.381 0.884 0.760 1.088   1.326 1.421    
MP4=FULL   0.439     0.713       0.837   1.370   0.758 1.082   1.324 1.416    
B2PLYP -6.832 0.632 0.645 0.787 1.172 0.795 1.145 0.936 0.936 0.888 1.233 0.924 0.726 0.916   1.243 1.264    
B2PLYP=FULL -6.839 0.633 0.644 0.787 0.794 0.794 1.144 0.935 0.935 0.888 1.230 0.923 0.726 0.916   1.243 1.264    
Configuration interaction CID   0.418 0.520 0.604 0.683     0.805     1.274   0.714 0.996          
CISD   0.418 0.519 0.604 0.680     0.804     1.263   0.708 0.987          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.420 0.526 0.607 0.689 0.689 1.017 0.814 0.814 0.968 1.294 0.851 0.722 1.012   1.258 1.327    
QCISD(T)         0.692     0.820     1.346 0.856 0.725 1.053   1.289 1.387    
QCISD(TQ)         0.159   1.034           0.726 1.084   1.293      
Coupled Cluster CCD   0.420 0.526 0.606 0.691 0.691 1.015 0.814 0.814 0.975 1.305 0.853 0.729 1.022   1.268 1.338    
CCSD         0.688 0.688 1.017 0.813 0.813 0.969 1.296 0.850 0.723 1.014 1.232 1.259 1.329 1.338  
CCSD=FULL         0.686         0.967 1.289 0.845 0.722 1.010 1.224 1.258 1.326 1.331  
CCSD(T)         0.692 0.692 1.032 0.820 0.820 0.999 1.347 0.856 0.725 1.054 1.289 1.290 1.388 1.405  
CCSD(T)=FULL         0.690           1.338 0.850 0.724 1.049 1.281 1.289 1.384 1.397  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 0.750 0.655 0.833 0.739 0.587 0.462     -1.088
density functional B3LYP 1.078 1.045 1.117 1.084 0.897 0.732     -0.053
PBEPBE                 0.754
Moller Plesset perturbation MP2 0.720 0.884 0.835 0.991 0.497 0.412     -0.427
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.