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

Calculated Electron Affininty for SiH3 (Silyl radical)

Experimental Electron Affinity is 1.406 ± 0.014 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 1.466
CBS-Q 1.428

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 -4.706 0.158 -0.049 0.249 0.057 0.031 0.254 0.204 0.180 -0.027 0.156 0.043 0.088 0.164 0.269 0.229 0.215
ROHF   0.184 -0.013   0.092 0.069 0.292 0.241       0.083 0.133        
density functional LSDA -3.061 1.629 1.612 1.753 1.740 1.729 2.019 1.956 1.956 1.745   1.764 1.916   2.091    
SVWN   1.629     1.740   2.019                    
BLYP -3.464 0.921 0.842 1.061 0.984 0.964 1.317 1.226 1.217 0.962   0.993 1.149        
B1B95 -3.428 2.994 0.952 1.108 1.051 1.045 1.296 1.236 1.221 1.043   1.073 1.161   1.339    
B3LYP -3.363 1.087 0.998 1.208 1.125 1.104 1.402 1.335 1.324 1.096 1.309 1.132 1.261 1.357 1.463 1.435 1.422
B3LYPultrafine         1.125                        
B3PW91 -3.401 1.112 1.033 1.200 1.130 1.114 1.344 1.294 1.284 1.100   1.137 1.236        
mPW1PW91 -3.465 1.091 0.990 1.159 1.108 1.092 1.324 1.267 1.236 1.054   1.109 1.204        
M06-2X         1.048                        
PBEPBE -3.476 1.039 0.982 1.154 1.101 1.086 1.381 1.297 1.288 1.081   1.107 1.236        
PBE1PBE         1.076                        
HSEh1PBE         1.071                        
TPSSh             1.283                    
Moller Plesset perturbation MP2 -4.617 0.385 0.383 0.520 0.521 0.539 0.811 0.716 0.777 0.781 0.809 0.727 1.016   1.139 1.232  
MP2=FULL   0.389     0.530 0.547 0.819 0.728 0.787     0.731          
MP3         0.591                        
MP3=FULL         0.597   0.880                    
MP4   0.432     0.624                        
B2PLYP         0.872               1.126        
Configuration interaction CID         0.542     0.731                  
CISD         0.545                        
Quadratic configuration interaction QCISD   0.430     0.610 0.621 0.885 0.807 0.855     0.823 1.104        
QCISD(T)         0.624             0.850 1.164        
Coupled Cluster CCD   0.417     0.602 0.613 0.876 0.799       0.818 1.100        
CCSD         0.606                        
CCSD(T)         0.622             0.849 1.163     1.367  

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 0.234 0.001 0.344 0.183 0.026 0.106
density functional B3LYP 1.247 1.138 1.358 1.296 1.010 1.046
Moller Plesset perturbation MP2 0.509 0.565 0.670 0.796 0.270 0.332
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.