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Calculated Electron Affininty for SiS (silicon monosulfide)

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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
composite G2 0.441
G3 0.526
G3B3 0.526
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) 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 -6.342 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 0.224
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      
BLYP -6.336 0.267 -0.046 0.388 0.119 0.119 0.497 0.350 0.350 0.082     -0.049 0.174          
B1B95 -6.005   0.103 0.586 0.232 0.232 0.497 0.383 0.383 0.172     0.082 0.229   0.503 0.470    
B3LYP -6.007 0.560 0.197 0.674 0.350 0.350 0.667 0.546 0.546 0.299   0.434 0.185 0.379 0.508 0.673 0.644 0.631  
B3LYPultrafine         0.350                       0.644    
B3PW91 -5.885 0.719 0.352 0.790 0.465 0.465 0.705 0.609 0.609 0.408     0.323 0.477          
mPW1PW91 -5.871 0.735 0.355 0.805 0.468 0.468 0.707 0.607 0.607 0.408     0.325 0.473          
M06-2X     0.112   0.273           0.484                
PBEPBE -6.153 0.523 0.206 0.612 0.343 0.343 0.648 0.524 0.524 0.299     0.192 0.374          
PBE1PBE         0.449                            
HSEh1PBE   0.692     0.438   0.690             0.446          
TPSSh         0.442   0.673     0.389       0.451          
wB97X-D     0.288   0.416   0.663   0.551     0.461 -0.355 0.412     0.619    
B97D3   0.479     0.268   0.563   0.452   0.518 0.357   0.312     0.559   0.646
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 -7.539 -0.211 -0.434 -0.057 -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 -7.562 -0.214 -0.446 -0.060 -0.267 -0.267 0.046 -0.092 -0.092 -0.009     -0.287 0.076 0.264     0.399  
MP3         -0.189                            
MP3=FULL         -0.198   0.103                        
MP4         -0.311                 0.137          
B2PLYP         0.075                 0.218          
B2PLYP=FULLultrafine         0.071               -0.042 0.212          
Configuration interaction CID   0.043 -0.323 0.197 -0.151     0.004                      
CISD   0.019 -0.331 0.171 -0.161     -0.005                      
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   -0.062 -0.380 0.088 -0.203 -0.203 0.103 -0.037 -0.037 0.125     -0.206 0.211          
QCISD(T)         -0.256               -0.259 0.186   0.399 0.500    
Coupled Cluster CCD   -0.015 -0.363 0.146 -0.182 -0.182 0.117 -0.018 -0.018 0.111     -0.203 0.195   0.405 0.479    
CCSD         -0.186                            
CCSD(T)                         -0.253 0.189   0.403 0.502    
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 0.632 0.083 0.655 0.115 0.468 0.320     0.014
density functional B3LYP 0.817 0.462 0.815 0.471 0.646 0.479     0.390
PBEPBE                 0.384
Moller Plesset perturbation MP2 0.022 -0.084 0.084 -0.038 -0.220 -0.337     0.115
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.