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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 PM6  
composite CBS-Q 3.040

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 aug-cc-pVDZ
hartree fock HF         3.929           1.027      
density functional SVWN   2.658     2.652   3.045              
BLYP                       2.700    
B1B95 -2.320 4.842 2.826 2.985 2.954 2.881   3.044 3.044 2.884   2.908 3.098 3.340
B3LYP                     2.138   3.237  
M06-2X         1.816                  
HSEh1PBE         1.961                  
Moller Plesset perturbation MP2FC                     1.612      
MP4                         1.824  
B2PLYP         1.752   2.170              
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.