National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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

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

Calculated Ionization Energy for Se (Selenium atom)

Experimental Ionization Energy is 9.75238 eV
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
composite G1 9.538
G2MP2 9.425
G2 9.522
G3B3 11.536
G3MP2 11.519
G4 11.526
CBS-Q 9.623

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 6.191 8.214 8.412 8.461 8.521 8.521 8.561 8.537 8.537 8.578 8.525 8.551 8.578 8.586 8.577 8.587 8.586
ROHF   8.213 8.334 8.462 8.443 8.443 8.482 8.457 8.457     8.474 8.471   8.494 8.475  
density functional LSDA 8.164 4.048 10.182 10.281 10.292 10.322 10.344 10.374 10.372 10.297   10.337 10.419   10.419    
SVWN                     10.394            
BLYP 7.437 9.281 9.454 9.524 11.549 9.558 9.650 9.673 9.673 9.586   9.562          
B1B95         9.673   9.730                    
B3LYP 7.645 9.469 9.637 9.709 9.737 9.737 9.808 9.820 9.820 9.766 9.808 9.781 9.837 9.841 9.838 9.842 9.842
B3LYPultrafine                               11.824  
B3PW91 7.666 9.417 9.580 9.646 9.669 9.669 9.717 9.716 9.716 9.699   9.711 9.738        
mPW1PW91 7.628 9.368 9.531 9.592 9.618 9.618 9.669 9.664 9.664 9.649   9.659 9.692        
M06-2X     11.806                            
PBEPBE 7.550 9.299 9.462 9.524 9.554 9.554 9.626 9.643 9.643 9.581   9.601 9.663   9.657 9.672  
PBE1PBE         9.577                        
TPSSh         10.514   10.564     10.494     10.528        
wB97X-D     11.686   11.767   11.819   11.750   11.750 11.819 11.727     11.727  
B97D3   10.305     11.803   11.870   11.842             10.559  
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 6.190 8.388 8.857 8.650 11.649 8.955 9.000 11.668 8.986 9.197 9.003 8.976 9.292   9.090    
MP2=FULL 6.189 8.388 8.858 8.648 8.980 8.980 9.025 9.035 9.035 9.233   8.978 9.288   9.091    
MP3             11.602                    
MP3=FULL         11.607   11.659                    
MP4   8.427     8.974       9.016       9.404        
B2PLYP                         11.753        
Configuration interaction CID         8.928                        
CISD         8.942                        
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   8.430 8.867 8.697 8.980 8.980   9.017 9.017 9.310   8.981 9.389        
QCISD(T)         8.986             8.953 9.265        
Coupled Cluster CCD   8.430 8.852 8.697 8.965 8.965   9.002 9.002 9.292   8.967          
CCSD         8.979                        
CCSD(T)         8.986             8.987 9.417   9.137 9.467  
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 8.402   8.402   8.504 8.466
density functional B3LYP 9.741   9.741   9.807 9.798
Moller Plesset perturbation MP2 8.546   8.546   8.633 8.609
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.