National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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.

Please rate our products
© 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 H2S (Hydrogen sulfide)

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 G4 -1.162

Electron Affinities in eV
Methods with standard basis sets
3-21G* 6-31G* 6-31+G** TZVP Def2TZVPP cc-pVDZ aug-cc-pVTZ
hartree fock HF   -2.881          
density functional B3LYP   -1.483          
M06-2X -2.574            
TPSSh     -1.322        
wB97X-D     -1.370     -1.876 -0.568
B97D3     -1.343       -0.555
3-21G* 6-31G* 6-31+G** TZVP Def2TZVPP cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2   -2.808     -2.580    
MP3=FULL     -1.579        
3-21G* 6-31G* 6-31+G** TZVP Def2TZVPP cc-pVDZ aug-cc-pVTZ
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.