National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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
G3MP2 2.357
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 1.071 0.862 0.812 0.518 0.807 0.942 1.136 1.076 1.069 0.801
ROHF   0.847 0.720 1.006 0.899 0.893 1.134 1.235 1.238     0.975   0.632 0.958 1.098 1.260 1.231 1.227  
density functional LSDA -3.904 2.414 2.431 2.563 2.493 2.545 3.108 3.009 3.071 2.564   2.724   2.278 2.806   3.113 3.061    
BLYP -4.641 1.478 1.372 1.697 1.611 1.612 2.242 2.172 2.184 1.595   1.848   1.337 1.824   2.266 2.249    
B1B95 -4.331   1.573 1.854 1.762 1.851 2.225 2.180 2.192 1.747   1.912   1.519 1.894   2.240 2.217    
B3LYP -4.406 1.710 1.591 1.908 1.808 1.808 2.339 2.298 2.309 1.787 2.321 2.002 1.977 1.542 1.979 2.144 2.360 2.339 2.336 1.975
B3LYPultrafine   1.711     1.808 1.808 2.339 2.299       2.002   1.542 1.979   2.360 2.339    
B3PW91 -4.328 1.815 1.689 1.971 1.869 1.870 2.301 2.272 2.285 1.844   2.020   1.624 1.997   2.323 2.293    
mPW1PW91 -4.363 1.806 1.656 1.941 1.850 1.851 2.277 2.240 2.234 1.804   1.972   1.607 1.965   2.283 2.247    
M06-2X -4.305 1.779 1.668 1.987 1.876 1.876 2.308 2.294 2.303 1.860   2.035   1.615 2.020   2.301 2.308    
PBEPBE -4.499 1.688 1.577 1.874 1.787 1.788 2.329 2.266 2.278 1.766 2.308 1.971 1.945 1.528 1.948   2.352 2.328    
PBEPBEultrafine   1.687     1.787 1.788 2.329 2.266       1.971   1.528 1.948   2.352 2.329    
PBE1PBE -4.433   1.630 1.922 1.814 1.814 2.251 2.215 2.227 1.786   1.952   1.564 1.927   2.270 2.238    
HSEh1PBE -4.438 1.748 1.618 1.910 1.802 1.803 2.246 2.215 2.227 1.775   1.950   1.554 1.923   2.270 2.235    
TPSSh   1.751 1.616 1.912 1.803 1.803 2.237 2.206   1.771   1.950   1.558 1.923   2.260 2.228    
wB97X-D     1.719   1.890   2.335   2.309     2.039   2.335 2.016     2.325    
B97D3   1.639     1.712   2.261   2.215   2.238       1.893     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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 1.885 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   1.539   1.202 1.877 2.171 2.207 2.320 2.392 1.875
ROMP2 -5.550   1.085 1.363 1.319 1.339 1.817 1.753 1.796 1.673   1.527   1.186 1.848   2.185      
MP3         1.280   1.299         1.476   1.142 1.811          
MP3=FULL         1.278   1.757         1.472   1.141 1.805          
MP4   1.136     1.279       1.755     1.479   1.125 1.828   2.145 2.277    
MP4=FULL   1.136     1.279       1.755         1.125 1.826   2.146 2.276    
B2PLYP -4.833 1.471 1.368 1.677 1.589 1.595 2.101 2.052 2.073 1.693   1.778   1.366 1.871   2.242 2.260    
B2PLYP=FULL -4.834 1.471 1.369 1.677 1.590 1.596 2.102 2.053 2.073 1.695   1.779   1.367 1.871   2.243 2.261    
Configuration interaction CID   1.111 0.978 1.339 1.207     1.603             1.638          
CISD     0.978 1.336 1.203     1.604             1.629          
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 Def2TZVPP 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   1.442   1.102 1.744   2.060 2.139    
QCISD(T)         1.265     1.699       1.463   1.109 1.799   2.124 2.240    
QCISD(T)=FULL         1.265   1.777             1.110 1.797 2.099 2.125 2.238 2.305  
QCISD(TQ)         1.263   1.774             1.108 1.795 2.096 2.122 2.232 2.298  
QCISD(TQ)=FULL         1.263   1.773             1.109 1.792 2.093 2.122 2.230    
Coupled Cluster CCD   1.133 1.018 1.368 1.256 1.276 1.730 1.665 1.705 1.593   1.445   1.107 1.755   2.062 2.150    
CCSD         1.251         1.582   1.440   1.101 1.744 2.017 2.057 2.139 2.199  
CCSD=FULL         1.251         1.581   1.436   1.101 1.741 2.014 2.057 2.135 2.196  
CCSD(T)         1.264 1.284 1.775 1.698     2.161 1.462   1.109 1.799 2.102 2.122 2.239 2.307 1.794
CCSD(T)=FULL         1.265             1.459   1.109 1.797 2.100 2.123 2.238 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.