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Calculated Electron Affininty for SiF (silicon monofluoride)

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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
composite G2 0.832
G3 0.885
G3B3 0.892
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 0.430
ROHF   0.042 -0.140 0.519 0.130 0.130 0.614 0.311 0.311     0.417 0.249 0.272 0.424 0.665 0.574 0.553  
density functional LSDA -6.122 2.936 0.442 1.117 0.791 0.791 1.484 1.072 1.072 0.808   1.211 0.828 1.030   1.541 1.472    
BLYP -6.755 -0.100 -0.282 0.388 0.078 0.078 0.839 0.366 0.366 0.101   0.518 0.107 0.324          
B1B95 -6.245   -0.080 0.571 0.261 0.214 0.804 0.423 0.423 0.213   0.607 0.269 0.430   0.914 0.828    
B3LYP -6.377 0.183 -0.019 0.661 0.311 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               0.359 0.517   1.027 0.949    
B3PW91 -6.210 0.371 0.159 0.822 0.466 0.466 1.050 0.694 0.694 0.465   0.821 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   0.813 0.561 0.673   1.095 1.010    
M06-2X -6.282 0.223 -0.025 0.684 0.276 0.276 0.838 0.520 0.520 0.265   0.635 0.311 0.441   0.876 0.813    
PBEPBE -6.523 0.197 0.005 0.667 0.350 0.350 1.036 0.603 0.603 0.368   0.747 0.390 0.572   1.100 1.030    
PBEPBEultrafine         0.349               0.389 0.571   1.099 1.029    
PBE1PBE -6.250   0.140 0.816 0.450 0.450 1.032 0.671 0.671 0.448   0.795 0.512 0.626   1.083 0.999    
HSEh1PBE -6.258 0.343 0.129 0.803 0.440 0.440   0.665 0.665 0.438   0.791 0.502 0.619   1.085 0.999    
TPSSh         0.429   1.007     0.428       0.609          
wB97X-D     0.052   0.352   0.925   0.549     0.687 0.925 0.536     0.883    
B97D3   0.159     0.249   0.868   0.457   0.804 0.603   0.466     0.865    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2   -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 -0.387 0.294 0.011 0.011 0.642 0.198 0.198 0.197   0.405 0.161 0.396 0.623 0.849 0.815 0.806  
ROMP2 -7.104   -0.375 0.290 0.026 0.026 0.658 0.209 0.209 0.237   0.424 0.177 0.427   0.869      
MP3         0.043                            
MP3=FULL         0.036   0.634                        
MP4   -0.326     -0.034       0.154     0.376 0.137 0.430   0.880 0.874    
MP4=FULL   -0.328     -0.041       0.150       0.132 0.419   0.875 0.857    
B2PLYP         0.136                            
Configuration interaction CID   -0.196 -0.353 0.327 0.023     0.207                      
CISD   -0.222 -0.373 0.306 0.012     0.198                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -0.274 -0.414 0.260 -0.013 -0.013 0.620 0.177 0.177 0.230   0.384 0.162 0.417   0.846 0.820    
QCISD(T)                       0.377 0.146 0.433   0.868 0.862    
Coupled Cluster CCD   -0.231 -0.383 0.296 0.004 0.004 0.613 0.190 0.190 0.236   0.392 0.182 0.418   0.843 0.816    
CCSD         -0.001             0.392 0.177 0.424 0.647 0.849 0.823 0.816  
CCSD=FULL         -0.006             0.385 0.172 0.417 0.628 0.844 0.809 0.793  
CCSD(T)         -0.020             0.380 0.152 0.436 0.679 0.869 0.864 0.863  
CCSD(T)=FULL         -0.025             0.372 0.147 0.427 0.659 0.864 0.848 0.839  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 0.834 0.273 0.848 0.336 0.633 0.506     0.191
density functional B3LYP 1.018   1.037     0.673     0.608
PBEPBE                 0.662
Moller Plesset perturbation MP2 0.648 0.374 0.704 0.457 0.415 0.327     0.495
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.