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 SiS (silicon monosulfide)

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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 0.518
CBS-Q 0.476

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 -6.342 0.422 -0.120 0.540 0.031 0.031 0.255 0.157 0.157 -0.041 0.047 -0.146 0.011 0.121 0.261 0.223 0.206
density functional LSDA -5.728 6.023 0.619 1.043 0.762 0.762 1.075 0.963 0.963 0.719   0.607 0.817   1.088    
SVWN   0.941         1.075       0.868            
BLYP -6.336 0.267 -0.046 0.388 0.119 0.119 0.497 0.350 0.350 0.082   -0.048 0.175        
B1B95 -5.894 5.071 0.110 0.552 0.233 0.219 0.482 0.356 0.356 0.164   0.070 0.229   0.503 0.470  
B3LYP -6.007 0.561 0.197 0.674 0.350 0.350 0.667 0.546 0.546 0.299 0.434 0.185 0.380 0.508 0.673 0.644 0.632
B3LYPultrafine         0.350                     0.644  
B3PW91 -5.885 0.720 0.352 0.790 0.465 0.465 0.705 0.609 0.609 0.408   0.323 0.477        
mPW1PW91 -5.871 0.763 0.355 0.805 0.496 0.496 0.734 0.634 0.607 0.408   0.353 0.500        
M06-2X     0.275   0.275                        
PBEPBE -6.153 0.524 0.206 0.613 0.343 0.343 0.649 0.524 0.524 0.299   0.192 0.374        
PBE1PBE         0.449                        
HSEh1PBE   0.693     0.438   0.690           0.446        
TPSSh         0.442   0.673     0.389     0.451        
wB97X-D     0.285   0.416   0.663   0.551   0.461 0.663 0.412     0.619  
B97D3   0.480     0.269       0.453             0.559  
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 -7.539 -0.211 -0.434 -0.056 -0.255 -0.256 0.057 -0.085 -0.085 0.016 -0.127 -0.280 0.095 0.287 0.346 0.410 0.424
MP2=FULL   -0.214     -0.267 -0.267 0.046 -0.092 -0.092 -0.009   -0.287 0.076 0.264      
MP3         -0.189                        
MP3=FULL         -0.198   0.103                    
MP4         -0.311               0.137        
B2PLYP         0.075               0.218        
Configuration interaction CID         -0.151     0.004                  
CISD         -0.161                        
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   -0.062     -0.203 -0.203 0.103 -0.037 -0.037 0.125   -0.206 0.211        
QCISD(T)         -0.256                        
Coupled Cluster CCD         -0.182     -0.018       -0.203          
CCSD         -0.186                        
CCSD(T)                       -0.253 0.189   0.403 0.502  
CCSD(T)=FULL         -0.257                        
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 0.632 0.083 0.655 0.115 0.468 0.320
density functional B3LYP 0.817 0.463 0.815 0.471 0.646 0.479
Moller Plesset perturbation MP2 0.022 -0.084 0.084 -0.038 -0.220 -0.337
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.