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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 SF2 (sulfur difluoride)

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 PM6  
composite G2 0.750
G3 0.789
CBS-Q 0.750

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
hartree fock HF   0.471 -0.642 1.681 -0.403 -0.403 0.448 0.176 0.176 -0.556 0.320 -0.005 -0.174 -0.081 0.539  
density functional LSDA -6.005 3.860 -0.202 1.456 0.399 0.399 1.582 1.152 1.152 0.256   0.564 0.879   1.597  
SVWN   0.380     0.399   1.582       1.383          
BLYP   0.679 -0.614   0.010 0.010 2.090 0.799 0.799 -0.108   0.180 0.592      
B1B95         -0.171                     0.751
B3LYP   0.831 -0.389   0.170 0.170 1.378 0.899 0.899 0.036 1.184 0.394 0.657   1.400 1.141
B3LYPultrafine         0.171               0.657     1.141
B3PW91   0.888 -0.353   0.156 0.156   0.826 0.826 0.028   0.401 0.570      
mPW1PW91   0.858 -0.366   0.128 0.128 1.185 0.790 0.790 0.000   0.381 0.517      
M06-2X     -80.172   -0.040         -0.188     0.423     0.807
PBEPBE   0.075 -0.526   0.049 0.049 1.280 0.773 0.773 -0.060   0.232 0.528     1.067
PBEPBEultrafine         0.047                      
PBE1PBE         0.080                      
HSEh1PBE   0.813     0.097               0.495      
TPSSh         0.114   1.199     -0.003     0.534      
wB97X-D     -0.422   0.080       0.733       0.466     0.877
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
Moller Plesset perturbation MP2   -0.037 -1.145   -0.408 -0.408 0.777 0.125 0.125 -0.310 0.505 -0.177 0.118   0.971 0.722
MP2=FULL   -0.040 -1.153   -0.433 -0.433 0.748 0.121   -0.373   -0.186 0.092   0.944 0.667
MP3=FULL         -0.399   0.669                  
MP4   -0.046     -0.430               0.138      
Configuration interaction CID   0.050 -1.044 1.439 -0.407     0.136                
CISD     -1.046 1.445 -0.408     0.139                
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
Quadratic configuration interaction QCISD     -1.064 1.411 -0.367 -0.367 0.805 0.199   -0.249   -0.075 0.172     0.738
QCISD(T)         -0.387                      
Coupled Cluster CCD   -0.014 -1.089 1.364 -0.388 -0.388 0.724 0.167       -0.088 0.140      
CCSD         -0.366               0.165     0.704
CCSD=FULL         -0.393               0.136     0.643
CCSD(T)         -0.387             -0.123 0.167   1.004 0.775
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

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 1.326 0.248   0.284    
density functional B3LYP   0.857   0.917   2.522
Moller Plesset perturbation MP2 2.422 0.387 2.413 0.463 2.161 2.067
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.