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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 HNS (HNS)

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
composite G2 1.270
G3 1.356
G3B3 1.305
CBS-Q 1.408

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 -3.708 1.519 0.820 1.783 0.960 0.953 1.309 1.174 1.176 0.813   0.787 0.961 1.058 1.321 1.214 1.182
density functional LSDA -3.640 1.093 1.093 1.857 1.410 1.414 2.011 1.731 1.739 1.352   1.241 1.642   2.046 1.998  
SVWN                     2.846            
BLYP -4.088 0.851 0.508 1.250 0.809 0.811 1.468 1.166 1.171 0.750   0.625 1.035        
B1B95 -3.734 0.719 0.719 1.483 0.952 0.952 1.444 1.205 1.211 0.880   0.800 1.089   1.471 1.408  
B3LYP -3.704 1.226 0.823 1.595 1.096 1.097 1.660 1.402 1.407 1.025   0.923 1.274 1.413 1.686 1.627 1.608
B3LYPultrafine         1.097                        
B3PW91 -3.631 1.340 0.930 1.666 1.166 1.168 1.638 1.412 1.418 1.095   1.017 1.311        
mPW1PW91 -3.605   0.947 1.691 1.177 1.178 1.645 1.417 1.422 1.103   1.029 1.310   1.676 1.612  
M06-2X     1.049                            
PBEPBE -3.987 1.041 0.687 1.406 0.960 0.963 1.543 1.263 1.268 0.904   0.796 1.150   1.576 1.531  
TPSSh                   1.042              
wB97X-D     0.873   1.118       1.364       1.243     1.543  
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 -5.698 0.058 -0.162 0.408 0.172 0.191 0.738 0.436 0.463 0.440   0.109 0.675   1.032 1.104  
MP2=FULL -5.706 0.055 -0.167 0.405 0.166 0.184 0.732 0.432 0.459 0.428   0.104 0.666   1.026 1.095  
MP3         0.392                        
MP4   0.110     0.195       0.479       0.714        
Configuration interaction CID   0.567 0.172 0.938 0.478     0.722                  
CISD   0.580 0.187 0.968 0.497     0.740                  
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   0.473 0.099 0.913 0.459 0.476 1.018 0.715 0.747 0.720   0.395 0.949   1.322 1.352  
QCISD(T)         0.328             0.256 0.849        
Coupled Cluster CCD   0.398 0.030 0.782 0.362 0.380 0.888 0.621 0.650 0.630   0.299 0.858   1.189 1.243  
CCSD         0.444             0.380 0.937        
CCSD(T)         0.325             0.252 0.846 1.102 1.234 1.292  
CCSD(T)=FULL         0.318             0.247 0.833   1.226 1.276  
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 1.908 1.128 1.953 1.168 1.680 1.564
density functional B3LYP 1.837 1.352 1.861 1.389 1.593 1.473
Moller Plesset perturbation MP2 0.606 0.452 0.654 0.506 0.351 0.257
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.