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

Calculated Electron Affininty for SiC (silicon monocarbide)

Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 2.415
G3 2.403
G3B3 2.376
G4 2.388
CBS-Q 2.456

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 -6.524 -0.444 0.788 -0.356 0.870 0.870 1.164 1.002 1.002 0.827 1.027 0.843 0.930 1.051 1.143 1.113 1.109
ROHF   -0.401 -0.310 -0.316 -0.196 -0.196 0.178 0.014 0.014     -0.189 -0.045 0.104 0.162 0.156 0.171
density functional LSDA -2.569 0.485 2.585 2.738 2.652 2.652 3.045 2.872 2.872 2.651   2.633 2.841   3.023 3.035  
SVWN   2.658     2.652   3.045                    
BLYP -3.495 1.752 1.682 1.845 1.763 1.763 2.221 1.994 1.994 1.765   1.735 1.950        
B1B95 -3.355 1.747 1.747 1.874 1.794 1.794 2.140 1.952 1.952 1.780   1.774 1.910 2.038 2.114 2.103 2.107
B3LYP -3.406 1.885 1.806 1.971 1.878 1.878 2.286 2.087 2.087 1.869 2.138 1.853 2.041 2.184 2.261 2.261 2.262
B3LYPultrafine         1.878                     2.261  
B3PW91 -3.313 1.994 1.910 2.047 1.953 1.953 2.278 2.127 2.127 1.930   1.934 2.085        
mPW1PW91 -3.379 1.956 1.868 2.009 1.913 1.913 2.238 2.083 2.083 1.885   1.891 2.035        
M06-2X         1.816                        
PBEPBE -3.283 1.998 1.921 2.064 1.978 1.978 2.366 2.170 2.170 1.964   1.951 2.128 2.258     2.346
PBE1PBE         1.908                        
HSEh1PBE         1.892                        
TPSSh         1.916   2.237           2.032        
Moller Plesset perturbation MP2 -3.527 2.019 1.808 2.167 2.075 2.075 2.421 2.264 2.264 2.371 1.612 2.203 2.550   2.721 2.816  
MP2=FULL -3.530 2.023 1.811 2.171 2.075 2.075 2.419 2.266 2.266 2.367   2.206 2.540     2.798  
ROMP2 -5.673 -1.753 0.294 0.446 0.390 0.390 0.763 0.571 0.571 0.356   0.365 0.504   0.721    
MP3         1.561                        
MP3=FULL         1.235   1.636                    
MP4                 2.280       1.823        
B2PLYP         1.752               2.014        
Configuration interaction CID   1.212 1.093 1.331 1.278     1.452                  
CISD     1.032 1.211 1.223     1.402                  
Quadratic configuration interaction QCISD   1.329 1.337 1.458 1.496 1.496 1.892 1.686 1.686 1.740   1.582 1.912        
QCISD(T)         1.636             1.752 2.136   2.267 2.394  
Coupled Cluster CCD   1.523 1.399 1.652 1.586 1.586 1.926 1.760 1.760 1.833   1.687 1.992   2.158    
CCSD         1.431                        
CCSD(T)                       1.726 2.105   2.239    
CCSD(T)=FULL         108.277                 2.231     2.324

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 -0.104 -0.064 -0.093 1.033 -0.090 -0.226
density functional B3LYP 2.127 1.980 2.130 2.003 2.112 2.037
Moller Plesset perturbation MP2 2.252 2.191 2.392 2.309 2.231 2.200
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.