return to home page

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

Calculated Electron Affininty for SiH (Silylidyne)

Experimental Electron Affinity is 1.2771 ± 0.0087 eV
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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 1.240
CBS-Q 1.212

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 cc-pV(T+d)Z
hartree fock HF -6.165 0.532 0.409 0.654 0.532 0.525 0.770 0.643 0.636 0.506 0.613 0.454 0.548 0.690 0.785 0.770 0.766  
ROHF   0.553 0.497   0.619 0.611 0.818 0.731       0.566 0.682          
density functional LSDA -5.085 3.310 1.368 1.572 1.502 1.501 1.866 1.697 1.699 1.505   1.431 1.595   1.899      
SVWN   1.444         1.866                      
BLYP -5.731 0.645 0.566 0.787 0.713 0.710 1.129 0.915 0.914 0.712   0.633 0.795          
B1B95 -5.417 2.505 0.771 0.958 0.880 0.854 1.185 1.015 1.013 0.876   0.816 0.922   1.214      
B3LYP -5.526 0.859 0.774 0.990 0.906 0.903 1.258 1.081 1.079 0.902 1.052 0.833 0.974 1.153 1.290 1.279 1.276  
B3LYPultrafine         0.906                          
B3PW91 -5.364 1.081 0.992 1.179 1.098 1.095 1.370 1.233 1.232 1.089   1.032 1.149          
mPW1PW91 -5.373 1.099 0.990 1.179 1.113 1.110 1.380 1.242 1.223 1.085   1.046 1.158   1.394      
M06-2X         0.864                          
PBEPBE -5.490 0.990 0.908 1.107 1.035 1.033 1.373 1.195 1.193 1.031   0.960 1.096   1.411 1.401    
PBEPBEultrafine         1.035                          
PBE1PBE         1.083                          
HSEh1PBE         1.068                          
TPSSh             1.323                      
Moller Plesset perturbation MP2 -6.383 0.490 0.475 0.644 0.625 0.624 0.930 0.767 0.771 0.834 0.798 0.678 0.930 1.132 1.173 1.228 1.244  
MP2=FULL   0.489     0.622 0.620 0.926 0.763 0.766     0.677   1.117 1.171      
MP3         0.596                          
MP3=FULL         0.592   0.904                      
MP4   0.417                     0.954          
B2PLYP         0.732                          
Configuration interaction CID         0.546     0.693                    
CISD         0.551                          
Quadratic configuration interaction QCISD   0.397     0.555 0.550 0.867 0.705 0.703     0.620 0.900          
QCISD(T)                       0.625 0.936          
Coupled Cluster CCD   0.396     0.548 0.545 0.860 0.698       0.611 0.886          
CCSD         0.553             0.619 0.899          
CCSD(T)         0.558             0.625 0.936         0.948
CCSD(T)=FULL         0.555             0.623 0.930          

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 0.689 0.544 0.789 0.666 0.566 0.452
density functional B3LYP 1.078 0.987 1.139 1.057 0.924 0.778
Moller Plesset perturbation MP2 0.666 0.719 0.797 0.853 0.488 0.401
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.