National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Calculated Ionization Energy for MgS (magnesium sulfide)

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 PM3  
PM6  
composite G4 7.817
CBS-Q 7.792

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 5.948 6.211 6.156 6.211 6.161 6.161 6.208 6.228 6.228 6.131 6.006 6.120 6.121 6.128   6.139 6.134
density functional LSDA 3.833 4.842 8.531 8.613 8.536 8.536 8.586 8.620 8.620 8.546   8.516 8.576   8.574    
SVWN   8.584         8.586       8.406            
BLYP   7.737 7.679 7.747 7.671 7.671 7.733 7.758 7.758 7.669              
B1B95 2.851 4.334 7.593 7.675 7.571 7.596 7.641 7.661 7.661 7.599   7.581 7.579   7.605    
B3LYP 2.886 7.770 7.710 7.787 7.706 7.706 7.763 7.786 7.786 7.705 7.561 7.683 7.727 7.735   7.746 7.744
B3LYPultrafine         7.706                     7.745  
B3PW91   7.741 7.668 7.760 7.661 7.661 7.701 7.722 7.722 7.654              
mPW1PW91 7.355 7.657 7.611 7.700 7.571 7.571 7.612 7.630 7.657 7.589     7.593        
M06-2X     7.693   7.693                        
PBEPBE   7.871 7.802 7.870 7.779 7.779 7.827 7.849 7.849 7.772   7.765 7.785        
PBE1PBE         7.606                        
HSEh1PBE   7.700     7.604   7.647           7.603        
TPSSh         7.592   7.630     7.581     7.586        
wB97X-D     7.405   7.464   7.512   7.534   7.325 7.512 7.474     7.492  
B97D3   7.710     7.625       7.689             7.648  
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   7.311 7.353 7.366 7.368 7.368 7.420 7.440 7.440 7.598 7.057 7.389 7.618 7.716 7.574 7.690 7.749
MP2=FULL   7.318     7.390 7.390 7.441 7.465 7.465         7.791      
MP3         7.189                        
MP3=FULL         7.202   7.253                    
MP4         7.449               7.646        
B2PLYP         7.568               7.654        
Configuration interaction CID         7.021     7.083                  
CISD         7.063                        
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   7.360     7.291 7.291 7.332 7.343 7.343     7.271 7.415        
QCISD(T)         7.418                        
Coupled Cluster CCD         7.167     7.230       7.163          
CCSD         7.222                        
CCSD(T)                       7.374 7.572   7.531 7.635  
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 6.313 6.218 6.229 6.197 6.324 6.141
density functional B3LYP 7.739 7.618 7.695 7.574 7.716 7.753
Moller Plesset perturbation MP2 7.383 7.393 7.467 7.443 7.317 7.300
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.