National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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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 AM1  
PM3  
PM6  
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) 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 0.519 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  
SVWN   0.637     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 2.186 -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 0.276 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 0.140 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 1.032 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       0.457             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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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 -7.116 -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 -0.375 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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)         -0.023           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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 0.848 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.