National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for S2 (Sulfur diatomic)

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
semi-empirical AM1  
PM3  
PM6  
composite G2 1.666
G3 1.681
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
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    
SVWN   2.273         2.228       2.043            
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 7.300 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     1.530   1.530                        
PBEPBE -4.582 1.726 1.186 1.750 1.338 1.338 1.661 1.663 1.663 1.232   1.119 1.349        
PBE1PBE         1.460                        
HSEh1PBE   3.043     1.495   1.749           1.457        
TPSSh         1.435   1.681     1.313     1.406        
wB97X-D     1.430   1.554       1.802       1.512     1.698  
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 -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     0.871 0.871 1.165 1.171 1.171     0.774 1.263 1.485      
MP3         0.923                        
MP3=FULL         0.917   1.198                    
MP4         0.871               1.335        
B2PLYP         1.204               1.335        
Configuration interaction CID         0.915     1.176                  
CISD         0.898                        
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   1.347     0.921 0.921 1.218 1.212 1.212     0.815 1.294        
QCISD(T)         0.883                        
Coupled Cluster CCD         0.950     1.230       0.844          
CCSD         0.927                        
CCSD(T)                       0.771 1.290   1.519    
CCSD(T)=FULL         0.881                        
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 1.560 0.835 1.590 0.872 1.493 1.392
density functional B3LYP 2.034 1.557 2.032 1.565 1.908 1.774
Moller Plesset perturbation MP2 1.280 1.013 1.354 1.080 1.074 0.964
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.