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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for SH (Mercapto radical)

Experimental Electron Affinity is 2.314 ± 0.003 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 PM3  
PM6  
composite G4 2.292
CBS-Q 2.383

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 cc-pV(T+d)Z
hartree fock HF -5.549 0.827 0.615 0.985 0.793 0.788 1.144 1.127 1.130 0.721 0.862 0.518 0.807 0.942 1.136 1.076 1.069 0.801
density functional LSDA -3.904 2.362 2.271 2.563 2.493 2.496 3.038 3.009 3.026 2.490   2.228 2.714   3.067      
SVWN   2.362         3.038                      
BLYP -4.641 1.478 1.372 1.697 1.611 1.612 2.242 2.172 2.184 1.595   1.337 1.824          
B1B95         1.758   2.225                      
B3LYP -4.406 1.710 1.591 1.908 1.808 1.808 2.339 2.298 2.309 1.787 2.002 1.542 1.979 2.144 2.360 2.339 2.336 1.975
B3PW91 -4.328 1.815 1.689 1.971 1.869 1.870 2.301 2.272 2.285 1.844   1.624 1.997          
mPW1PW91 -4.363 1.806 1.656 1.941 1.850 1.851 2.277 2.240 2.234 1.804   1.607 1.965          
M06-2X         1.876                          
PBEPBE -4.499 1.688 1.576 1.874 1.787 1.788 2.329 2.266 2.278 1.766   1.528 1.948          
PBE1PBE         1.814                          
HSEh1PBE         1.802                          
TPSSh             2.237                      
Moller Plesset perturbation MP2 -5.556 1.131 1.092 1.358 1.326 1.346 1.825 1.759 1.804 1.696 1.539 1.199 1.875 2.167 2.203 2.317 2.387  
MP2=FULL   1.133     1.329 1.349 1.827 1.762 1.807     1.202 1.877 2.172 2.207     1.875
MP3         1.280                          
MP3=FULL         1.278   1.757                      
MP4   1.136     1.279               1.828          
B2PLYP         1.589               1.871          
Configuration interaction CID         1.207     1.603                    
CISD         1.203                          
Quadratic configuration interaction QCISD   1.130     1.253 1.271 1.740 1.667 1.706     1.102 1.744          
QCISD(T)         1.265             1.109 1.799          
Coupled Cluster CCD   1.133     1.256 1.276 1.730 1.665       1.107 1.755          
CCSD(T)                       1.109 1.799         1.794
CCSD(T)=FULL         1.265                          

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 1.048 0.834 1.120 0.924 0.773 0.664
density functional B3LYP 2.030 1.916 2.076 1.975 1.695 1.584
Moller Plesset perturbation MP2 1.390 1.444 1.525 1.578 1.009 0.954
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.