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

Calculated Electron Affininty for SiO (Silicon monoxide)

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 0.170
CBS-Q -0.029

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 -7.871 -0.661 -1.353 -0.210 -0.992 -0.992 -0.343 -0.883 -0.883 -0.894 -0.631 -0.945 -0.695 -0.467 -0.203 -0.241 -0.242
density functional LSDA -6.918 2.054 -0.514 0.177 -0.124 -0.124 0.631 0.055 0.055 -0.064   -0.150 0.160   0.729    
SVWN   -0.343         0.631                    
BLYP -7.523 -1.014 -1.160 -0.482 -0.761 -0.761 0.060 -0.573 -0.573 -0.694   -0.796 -0.472        
B1B95 -7.270 1.376 -1.035 -0.327 -0.608 -0.677 0.014 -0.542 -0.542 -0.624   -0.683 -0.364   0.196    
B3LYP -7.244 -0.747 -0.929 -0.220 -0.552 -0.552 0.190 -0.391 -0.391 -0.489 -0.164 -0.569 -0.278 -0.030 0.292 0.266 0.274
B3LYPultrafine         -0.552                        
B3PW91 -7.130 -0.612 -0.806 -0.118 -0.455 -0.455 0.213 -0.316 -0.316 -0.394   -0.452 -0.188        
mPW1PW91 -7.130 -0.579 -0.807 -0.108 -0.432 -0.432 0.228 -0.296 -0.321 -0.396   -0.426 -0.169        
M06-2X         -0.672                        
PBEPBE -7.352 -0.777 -0.936 -0.269 -0.554 -0.554 0.195 -0.395 -0.395 -0.489   -0.572 -0.279        
PBE1PBE         -0.478                        
HSEh1PBE         -0.485                        
TPSSh             0.181                    
Moller Plesset perturbation MP2 -9.085 -3.131   -1.766 -1.171 -1.171 -0.368 -1.061 -1.061 -0.849 -0.737 -1.115 -0.634 -0.312 -0.105 -0.045 -0.016
MP2=FULL   -3.138     -1.175 -1.175 -0.372 -1.065 -1.065     -1.116 -0.643 -0.332      
MP3         -1.028                        
MP3=FULL         -1.032   -0.297                    
MP4         -1.289               -0.607        
B2PLYP         -0.836               -0.470        
Configuration interaction CID         -1.054     -0.952                  
CISD         -1.070                        
Quadratic configuration interaction QCISD   -1.423     -1.109 -1.109 -0.332 -1.001 -1.001     -1.008 -0.499        
QCISD(T)         -1.133                        
Coupled Cluster CCD         -1.071     -0.967       -0.981          
CCSD         -1.079                        
CCSD(T)                         -0.500        
CCSD(T)=FULL         -1.127                        

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 -0.085 -0.703 -0.075 -0.662 -0.344 -0.409
density functional B3LYP 0.073 -0.253 0.075 -0.219 -0.183 -0.283
Moller Plesset perturbation MP2 -1.167 -0.820   -0.758 -1.458 -1.487
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.