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Calculated Electron Affininty for S2 (Sulfur diatomic)

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Experimental Electron Affinity is 1.67 ± 0.015 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 1.666
G3 1.681
G3B3 1.679
G4 1.680
CBS-Q 1.711

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 -4.836 1.548 0.678 1.533 0.818 0.818 1.027 1.036 1.036 0.615   0.822 0.584 0.664   0.954 0.845 0.815 0.844
density functional LSDA -4.064 8.414 1.742 2.315 1.908 1.908 2.228 2.253 2.253 1.816     1.682 1.972   2.224      
BLYP -4.732 1.534 1.016 1.596 1.202   1.600 1.607 1.607 1.110     0.962 1.266          
B1B95 -4.321   1.186 1.813 1.339 1.323 1.594 1.598 1.598 1.212     1.119 1.318 1.388 1.575 1.514 1.491  
B3LYP -4.336 1.887 1.292 1.924 1.460 1.460 1.785 1.800 1.800 1.348   1.568 1.231 1.476 1.568 1.767 1.706 1.684  
B3LYPultrafine         1.461                       1.707    
B3PW91 -4.241 1.990 1.380 1.980 1.504 1.504 1.747 1.756 1.756 1.379     1.305 1.474          
mPW1PW91 -4.232 2.027 1.367 1.983 1.518 1.518 1.761 1.761 1.732 1.355     1.318 1.473          
M06-2X     1.345   1.530                            
PBEPBE -4.582 1.726 1.185 1.749 1.338 1.338 1.661 1.663 1.663 1.232     1.119 1.349          
PBE1PBE         1.460                            
HSEh1PBE   1.947     1.449   1.749             1.411          
TPSSh         1.435   1.681     1.313       1.406          
wB97X-D     1.430   1.552   1.801   1.801     1.610 0.640 1.512     1.697    
B97D3   1.675     1.261   1.586   1.594   1.485 1.377   1.295     1.524    
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 -5.630 1.134 0.687 1.235 0.875 0.875 1.170 1.172 1.172 1.174   0.993 0.776 1.276 1.493 1.504 1.592 1.640  
MP2=FULL   1.135 0.684 1.236 0.871 0.871 1.165 1.171 1.171 1.159     0.774 1.263 1.485        
MP3         0.923                            
MP3=FULL         0.917   1.198                        
MP4   1.296     0.871       1.171         1.294          
B2PLYP         1.204                 1.335          
Configuration interaction CID   1.406 0.742 1.461 0.915     1.176                      
CISD   1.391 0.727 1.449 0.898     1.165                      
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   1.347 0.738 1.422 0.921 0.921 1.218 1.212 1.212 1.200     0.815 1.294          
QCISD(T)         0.883               0.767 1.286   1.517 1.612    
Coupled Cluster CCD   1.371 0.763 1.442 0.950 0.950 1.230 1.230 1.230 1.236     0.844 1.331   1.531 1.614    
CCSD         0.927                            
CCSD(T)                         0.771 1.290   1.519      
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 1.560 0.835 1.590 0.872 1.493 1.392     0.621
density functional B3LYP 2.034 1.557 2.032 1.565 1.908 1.774     1.433
PBEPBE                 1.309
Moller Plesset perturbation MP2 1.280 1.013 1.354 1.080 1.074 0.964     1.248
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.