National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for AlS (Aluminum sulfide)

Experimental Ionization Energy is 9.5 ± 0.5 eV
Please note! These calculated ionizataion 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.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 9.351
G3 9.427
G4 9.446
CBS-Q 9.430

Ionization Energies 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 5.173 9.517 9.541 9.529 9.550 9.550 9.579 9.581 9.581 9.497 9.529 9.520 9.508 9.516 9.574 9.519 9.518
density functional LSDA 6.212 5.498 10.010 10.212 10.026 10.026 10.059 10.068 10.068 9.960   10.022 10.002   10.078    
SVWN   10.185         10.059       10.046            
BLYP 5.499 9.487 9.332 9.518 10.901 9.353 9.399 9.401 9.401 9.299   9.344 9.331        
B1B95 5.749 5.463 9.507 9.697 9.505 9.517   9.540 9.540 9.447   9.512 9.450        
B3LYP 5.785 9.779 9.629 9.809 9.647 9.647 9.685 9.688 9.688 9.590 9.658 9.638 9.618 9.620 9.702 9.630 9.622
B3LYPultrafine         9.647                     9.631  
B3PW91 5.905 9.878 9.723 9.899 9.731 9.731 9.756 9.751 9.751 9.669   9.727 9.689        
mPW1PW91 5.906 9.865 9.740 9.919 9.724 9.724 9.750 9.742 9.769 9.688   9.717 9.680        
M06-2X     9.715   9.715                        
PBEPBE 5.690 9.692 9.528 9.718 9.541 9.541 9.574 9.569 9.569 9.482   9.536 9.503        
PBE1PBE         9.720                        
HSEh1PBE   9.851     9.705   9.732           9.663        
TPSSh         9.674   9.699     9.610     9.629        
wB97X-D     9.714   9.714       9.738       9.669     9.678  
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 4.637 9.195 9.168 9.236 9.194 9.194 9.228 9.226 9.226 9.314 9.219 9.263 9.345   9.400 9.384  
MP2=FULL 4.614 9.190     9.182 9.182 9.215 9.216 9.216     9.256          
MP3         9.265                        
MP3=FULL         9.257   9.289                    
MP4         9.102               9.291        
B2PLYP         9.408               9.442        
Configuration interaction CID         9.308     9.343                  
CISD         9.283                        
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   9.038     9.185 9.185 9.218 9.223 9.223     9.251 9.371        
QCISD(T)         9.142                        
Coupled Cluster CCD         9.250     9.285       9.309          
CCSD         9.227                        
CCSD(T)                         9.353        
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

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 9.711 9.677 9.571 9.583 9.732 9.463
density functional B3LYP 9.924   9.789 9.633 9.953 9.780
Moller Plesset perturbation MP2 9.325 9.339 9.247 9.276 9.331 9.176
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.