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
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
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 CSe (Carbon monoselenide)

Experimental Ionization Energy is 10.8 ± 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 PM3  
PM6  
composite G3B3 10.989

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 6.498 8.728 8.875 8.871 9.103 9.103 9.220 9.152 9.152 9.073 9.110 9.198 9.105 9.230  
density functional LSDA 9.350 4.769 11.311 11.373 11.348 11.348 11.494 11.476 11.476     11.441 11.447 11.527  
SVWN   11.277     11.348   11.494       11.490        
BLYP 8.614 10.482 10.535 10.588 10.569 10.569 10.747 10.707 10.707 10.548   10.657 10.688    
B1B95 8.907 4.651 10.686 10.773 10.722 10.722 10.846 10.808 10.808 10.691   10.805 10.770 10.870  
B3LYP 8.853 10.739 10.777 10.847 10.824 10.824 10.975 10.942 10.942 10.795 10.959 10.910 10.914 11.003 10.932
B3PW91 8.893 10.770 10.784 10.851 10.808 10.808 10.919 10.890 10.890 10.767   10.893 10.852    
mPW1PW91 8.846 10.731 10.741 10.813 10.769 10.769 10.886 10.849 10.849 10.728   10.853 10.815    
M06-2X     10.893   10.893                    
PBEPBE 8.758 10.627 10.649 10.710 10.664 10.664 10.811 10.770 10.770 10.632   10.747 10.745    
PBE1PBE         10.746                    
HSEh1PBE   10.686     10.728   10.848           10.781    
TPSSh         10.709   10.817     10.664     10.759    
wB97X-D     10.762   10.796       10.872       10.830   10.843
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2       10.832 11.340 10.750 10.929 11.492 11.492 10.904 11.530 11.469   11.666  
MP2=FULL       10.834 10.769 10.769 10.949 11.544 11.544 10.953   11.469      
MP3=FULL         11.588   11.715                
B2PLYP         10.777               10.951    
Configuration interaction CID   10.060 10.362   10.740     10.836              
CISD         10.622     10.723              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   9.634 9.975 9.784       10.506 10.506 10.594          
QCISD(T)         10.400             10.524   10.718  
Coupled Cluster CCD   10.220 10.591 10.373 10.736 10.736 10.894 10.851 10.851 10.937          
CCSD(T)                       10.509 10.810 10.676  
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 aug-cc-pVDZ aug-cc-pVTZ

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 8.960   8.900   8.842 8.849
density functional B3LYP 11.023   10.992   10.927 10.927
Moller Plesset perturbation MP2 10.948   10.970   10.915 10.905
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.