National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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

Calculated Electron Affininty for HNS (Sulfur imide)

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 1.214
density functional LSDA -3.640 1.093 1.093 1.857 1.410 1.414   1.731 1.739 1.352     1.241 1.642   2.046 1.998    
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 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     0.814               1.461                
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   1.599   1.364     1.403 1.599 1.243     1.543    
B97D3   1.070     0.956   1.517   1.266   1.455 1.295   1.143     1.498   1.506
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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          
B2PLYP=FULLultrafine         0.757               0.622 1.035     1.419    
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.908 1.128 1.953 1.168 1.680 1.564     0.969
density functional B3LYP 1.837 1.352 1.861 1.389 1.593 1.473     1.326
PBEPBE                 1.208
Moller Plesset perturbation MP2 0.606 0.452 0.654 0.506 0.351 0.257     0.764
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.