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Release 22May 2022
NIST Standard Reference Database 101
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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 PM3  
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) 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 -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 1.112
ROHF   0.463 0.368 0.567 0.459 0.459 0.816 0.629 0.629       0.445 0.567 0.702 0.792 0.765 0.768  
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    
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 1.874 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     1.731   1.816           2.156                
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   3.259     1.892   2.302             2.088          
TPSSh         1.916   2.237     1.889       2.032          
wB97X-D     1.829   1.887   2.238   2.056     2.102 2.238 2.011     2.196    
B97D3   1.860     1.837   2.234   2.048   2.220 2.082   1.992     2.213   2.212
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 -3.527 2.019 1.808 2.167 1.311 2.075 2.421 1.521 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 -8.232   -3.238 -2.587 -4.028 -4.028 -3.690 -4.049 -4.049 -4.875     -4.157 -4.931   -3.973      
MP3         1.561                            
MP3=FULL         1.235   1.636                        
MP4                 2.280         1.823          
B2PLYP         1.752                 2.014          
B2PLYP=FULLultrafine         1.753               1.768 2.018     2.257    
Configuration interaction CID   1.212 1.093 1.331 1.278     1.452                      
CISD     1.032 1.211 1.223     1.402                      
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   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  
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 -0.104 -0.064 -0.093 1.033 -0.090 -0.226     0.988
density functional B3LYP 2.127 1.980 2.130 2.003 2.112 2.037     2.119
PBEPBE                 2.196
Moller Plesset perturbation MP2 2.252 2.191 2.392 2.309 2.231 2.200     1.834
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.