National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for HS (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 AM1  
PM3  
PM6  
composite G2 2.311
G3 2.330
G3B3 2.328
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 2.414 2.431 2.563 2.493 2.545 3.108 3.009 3.071 2.564   2.278 2.806   3.113      
SVWN   2.414     2.493   3.108       2.724              
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 -4.435 1.549 1.549 1.846 1.750 1.838 2.225 2.184 2.195 1.733   1.504 1.888   2.239 2.218    
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
B3LYPultrafine         1.808                     2.339    
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     52.331   1.876                          
PBEPBE -4.499 1.688 1.577 1.874 1.787 1.788 2.329 2.266 2.278 1.766   1.528 1.948          
PBE1PBE         1.814                          
HSEh1PBE   1.748     1.802   2.246           1.923          
TPSSh         1.803   2.237     1.771     1.923          
wB97X-D     1.719   1.890   2.335   2.309   2.039 2.335 2.016     2.325    
B97D3   1.639     1.712       2.215             2.262    
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
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 -5.560 1.133 1.095 1.360 1.329 1.349 1.827 1.762 1.807 1.703   1.202 1.877 2.171 2.207   2.392 1.875
MP3         1.280                          
MP3=FULL         1.278   1.757                      
MP4   1.136     1.279       1.755       1.828          
B2PLYP         1.589               1.871          
Configuration interaction CID   1.111 0.978 1.339 1.207     1.603                    
CISD     0.978 1.336 1.203     1.604                    
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
Quadratic configuration interaction QCISD   1.130 -46.651 1.365 1.253 1.271 1.740 1.667 1.706 1.582   1.102 1.744          
QCISD(T)         1.265             1.109 1.799   2.124 2.240    
Coupled Cluster CCD   1.133 1.018 1.368 1.256 1.276 1.730 1.665 1.705 1.593   1.107 1.755   2.062 2.150    
CCSD(T)                       1.109 1.799 2.102 2.122 2.239 2.308 1.794
CCSD(T)=FULL         1.265                 2.100     2.306  
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

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.