return to home page

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

Calculated Electron Affininty for SiN (Silicon nitride)

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 G4 3.113
CBS-Q 2.848

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 -6.715 0.378 0.569 0.691 1.047 1.047 1.406 1.065 1.065 0.997 1.168 0.880 1.081 1.243 1.376 1.315 1.316
density functional LSDA -2.362 5.085 2.732 3.187 3.078 3.078 3.552 3.175 3.175 3.078   2.961 3.251   3.572    
SVWN   2.867     3.078   3.552                    
BLYP   2.019 1.899 2.346 2.250 2.250 2.785 2.350 2.350 2.253   2.115 2.412        
B1B95 -2.997 4.183 1.983 2.407 2.369 2.301 2.703 2.340 2.340 2.281   2.193 2.455   2.793    
B3LYP -3.027 2.249 2.108 2.561 2.456 2.456 2.921 2.536 2.536 2.441 2.707 2.332 2.587 2.758 2.940 2.873 2.861
B3LYPultrafine         2.456                        
B3PW91   2.351 2.203 2.628 2.516 2.516 2.901 2.575 2.575 2.481   2.406 2.618        
mPW1PW91 -4.155 2.345 2.166 2.595 2.506 2.506 2.890 2.562 2.538 2.439   2.394 2.594        
M06-2X         2.521                        
PBEPBE   2.234 2.104 2.535 2.427 2.427 2.896 2.501 2.501 2.411   2.303 2.555        
PBE1PBE         2.463                        
HSEh1PBE         2.446                        
TPSSh             2.822                    
Moller Plesset perturbation MP2   3.313 2.785 3.733 3.246 3.246 3.727 3.280 3.280 3.457 3.555 3.270 3.617 3.873 4.054 3.998 4.020
MP2=FULL   3.316     3.239 3.239 3.719 3.275 3.275     3.269   3.831      
MP3         2.392                        
MP3=FULL         2.381   2.773                    
MP4                         3.469        
B2PLYP         2.531               2.737        
Configuration interaction CID         2.265     2.283                  
CISD         2.104                        
Quadratic configuration interaction QCISD   1.517     2.062 2.062 2.528 2.099 2.099     2.040 2.448        
Coupled Cluster CCD         2.527     2.547       2.537          
CCSD         2.105                        
CCSD(T)                         2.654        

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   1.139   1.179    
Moller Plesset perturbation MP2     3.319   3.037  
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.