National Institute of Standards and Technology
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 AlS (Aluminum sulfide)

Experimental Electron Affinity is 2.6 ± 0.03 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 2.749
G3 2.755
G4 2.767
CBS-Q 2.664

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 -5.324 1.837 1.696 1.900 1.772 1.772 1.931 1.880 1.880 1.705 1.802 1.652 1.740 1.816 1.928 1.872 1.860
density functional LSDA -3.708 7.409 2.897 3.117 2.970 2.970 3.171 3.129 3.129 2.938   2.875 3.012   3.184    
SVWN   3.053     2.970   3.171       3.040            
BLYP -4.482 2.306 2.165 2.379 2.246 2.246 2.500 2.425 2.425 2.222   2.137 2.286        
B1B95 -4.250 6.338 2.294 2.512 2.374 2.362   2.487 2.487 2.318   2.272 2.374        
B3LYP -4.246 2.545 2.400 2.610 2.474 2.474 2.690 2.631 2.631 2.440 2.532 2.368 2.499 2.584 2.698 2.651 2.639
B3LYPultrafine         2.474                     2.651  
B3PW91 -4.162 2.602 2.447 2.645 2.501 2.501 2.655 2.620 2.620 2.449   2.409 2.503        
mPW1PW91 -4.195 2.613 2.427 2.628 2.509 2.509 2.664 2.623 2.596 2.424   2.414 2.504        
M06-2X     2.445   2.445                        
PBEPBE -4.330 2.477 2.325 2.529 2.388 2.388 2.586 2.527 2.527 2.342   2.287 2.400        
PBE1PBE         2.468                        
HSEh1PBE   2.557     2.457   2.621           2.455        
TPSSh         2.420   2.569     2.360     2.416        
wB97X-D     2.476   2.567       2.698       2.574     2.699  
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 -5.384 2.008 1.996 2.119 2.101 2.101 2.322 2.243 2.243 2.325 2.183 2.109 2.400   2.557 2.604  
MP2=FULL -5.397 2.010     2.104 2.104 2.324 2.249 2.249     2.110          
MP3         2.200                        
MP3=FULL         2.200   2.412                    
MP4         2.170               2.502        
B2PLYP         2.308               2.421        
Configuration interaction CID         2.120     2.255                  
CISD         2.086                        
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   1.894     2.152 2.152 2.365 2.298 2.298     2.180 2.467        
QCISD(T)         2.133                        
Coupled Cluster CCD         2.223     2.369       2.246          
CCSD         2.182                        
CCSD(T)                         2.485        
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 1.937 1.768 1.962 1.822 1.761 1.719
density functional B3LYP 2.657 2.493 2.661 2.517 2.477 2.435
Moller Plesset perturbation MP2 2.130 2.194 2.205 2.268 1.877 1.890
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.