National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 MgS (magnesium 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
semi-empirical PM6  
composite G4 2.075
CBS-Q 2.055

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 -11.554 1.974 1.878 2.059 1.946 1.946 2.131 2.097 2.097 1.948 1.476 1.871 1.986 2.037   2.094 2.086
density functional LSDA -5.631 6.014 2.325 2.527 2.369 2.369 2.553 2.533 2.533 2.357   2.332 2.434   2.572    
SVWN   2.469     2.369   2.553       2.096            
BLYP   1.816 1.686 1.880 1.735 1.735 1.959 1.912 1.912 1.733              
B1B95 -6.082 5.070 1.811 2.015 1.880 1.856 2.032 1.994 1.994 1.838   1.815 1.920   2.067    
B3LYP -5.994 2.065 1.931 2.130 1.980 1.980 2.178 2.145 2.145 1.975 1.707 1.937 2.045 2.089   2.146 2.139
B3LYPultrafine         1.980                     2.146  
B3PW91   2.174 2.037 2.226 2.075 2.075 2.234 2.207 2.207 2.061              
mPW1PW91 -10.481 2.209 2.042 2.236 2.109 2.109 2.271 2.239 2.213 2.068     2.120        
M06-2X     2.048   2.048                        
PBEPBE   2.033 1.897 2.085 1.933 1.933 2.122 2.079 2.079 1.922   1.897 1.987        
PBE1PBE         2.059                        
HSEh1PBE   2.145     2.047   2.215           2.087        
TPSSh         2.039   2.190     2.015     2.070        
wB97X-D     2.000   2.063       2.191       2.095     2.187  
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   1.617 1.578 1.715 1.658 1.658 1.885 1.828 1.828 1.783 1.170 1.631 1.838 1.934 2.021 2.003  
MP2=FULL   1.614     1.650 1.650 1.876 1.819 1.819         1.909      
MP3         1.731                        
MP3=FULL         1.725   1.940                    
MP4         1.600               1.800        
B2PLYP         1.784               1.888        
Configuration interaction CID         1.766     1.930                  
CISD         1.751                        
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   1.595     1.696 1.696 1.910 1.862 1.862     1.663 1.886        
QCISD(T)         1.658                        
Coupled Cluster CCD         1.731     1.899       1.694          
CCSD         1.723                        
CCSD(T)                       1.634 1.857   2.022 2.021  
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   2.047 2.194 2.075 2.060 1.947
density functional B3LYP 2.234 2.088 2.246 2.100 2.116 2.060
Moller Plesset perturbation MP2 1.828 1.794 1.862 1.825 1.679 1.604
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.