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

Calculated Electron Affininty for SiF (silicon monofluoride)

Experimental Electron Affinity is 0.81 ± 0.02 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 PM6  
composite G4 0.865
CBS-Q 0.802

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 -6.533 0.021 -0.230 0.496 0.038 0.038 0.518 0.218 0.218 -0.002 0.306 0.127 0.128 0.278 0.537 0.430 0.407
ROHF   0.042 -0.140   0.130 0.130 0.614 0.311       0.249 0.272        
density functional LSDA -6.122 2.936 0.442 1.117 0.791 0.791 1.484 1.072 1.072 0.808   0.828 1.030   1.541    
SVWN   0.637         1.484                    
BLYP -6.755 -0.100 -0.282 0.388 0.078 0.078 0.839 0.366 0.366 0.101   0.107 0.324        
B1B95 -6.245 2.186 -0.080 0.571 0.261 0.214 0.804 0.423 0.423 0.213   0.269 0.430   0.914    
B3LYP -6.377 0.183 -0.019 0.661 0.309 0.311 0.973 0.567 0.567 0.319 0.703 0.359 0.518 0.723 1.028 0.949 0.932
B3LYPultrafine         0.310                        
B3PW91 -6.210 0.371 0.159 0.822 0.466 0.466 1.050 0.694 0.694 0.465   0.528 0.655        
mPW1PW91 -6.182 0.413 0.168 0.836 0.497 0.497 1.070 0.718 0.692 0.466   0.561 0.673   1.095    
M06-2X         0.276                        
PBEPBE -6.523 0.197 0.005 0.667 0.350 0.350 1.036 0.603 0.603 0.368   0.390 0.572   1.099 1.030  
PBEPBEultrafine         0.349                        
PBE1PBE         0.450                        
HSEh1PBE         0.440                        
TPSSh             1.007                    
Moller Plesset perturbation MP2 -7.096 -0.237 -0.381 0.296 0.018 0.018 0.650 0.202 0.202 0.217 0.414 0.164 0.405 0.644 0.853 0.829 0.831
MP2=FULL   -0.239     0.011 0.011 0.642 0.198 0.198     0.161   0.623 0.849    
MP3         0.043                        
MP3=FULL         0.036   0.634                    
MP4         -0.034               0.430        
B2PLYP         0.136                        
Configuration interaction CID         0.023     0.207                  
CISD         0.012                        
Quadratic configuration interaction QCISD   -0.274     -0.013 -0.013 0.620 0.177 0.177     0.162 0.417        
QCISD(T)         -0.023                        
Coupled Cluster CCD         0.004     0.190       0.182          
CCSD         -0.001                        
CCSD(T)         -0.020             0.152 0.436   0.869 0.864  

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 0.834 0.273   0.336 0.633 0.506
density functional B3LYP 1.018   1.037     0.673
Moller Plesset perturbation MP2 0.648 0.374 0.704 0.457 0.415 0.327
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.