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

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

Calculated Ionization Energy for Zn (Zinc atom)

Experimental Ionization Energy is 9.39405 eV
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets

Ionization Energies in eV
Methods with standard basis sets
3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVTZ aug-cc-pVTZ
hartree fock HF   7.398            
density functional BLYP   8.944            
B3LYP           8.946    
M06-2X 8.956              
TPSSh   8.500 9.143     8.500 9.040  
wB97X-D 7.920 8.670     8.933   9.307 9.325
3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2   8.268   7.869        
MP3     8.379          
MP3=FULL   8.371 8.842          
B2PLYP             9.133  
3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVTZ 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.