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
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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 C3O2 (Carbon suboxide)

Experimental Ionization Energy is 10.605 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 G4 10.617

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 5.691 9.315 9.315 9.290 9.210 9.210 9.322       9.292        
density functional LSDA 9.079 11.366 11.366 11.425 11.276 11.276 11.476 11.474 11.474 11.231   11.287 11.448 11.446  
SVWN   11.366     11.276   11.476       11.494        
BLYP 8.123 10.325 10.325 10.423 10.264 10.264 10.526   10.464 10.218   10.283 10.466    
B1B95 8.469 10.849 10.849 10.903 10.494 10.690 10.854 10.806 10.806 10.611   10.684 10.578    
B3LYP 8.274 10.604 10.604 10.675 10.504 10.504 10.716 10.667 10.667 10.444 10.716 10.508 10.655   10.689
B3LYPultrafine         10.504                   10.689
B3PW91 8.373 10.747 10.747 10.745 10.571 10.571 10.721 10.692 10.692 10.494   10.568 10.655    
mPW1PW91 8.308 10.674 10.722 10.712 10.489 10.489 10.644 10.602 10.646 10.453   10.484      
M06-2X     10.603   10.603                    
PBEPBE 8.329 10.578 10.578 10.615 10.453 10.453 10.661 10.605 10.605 10.390   10.467 10.598    
PBE1PBE         10.509                    
HSEh1PBE   10.680     10.500   10.659           10.595    
TPSSh         10.437   10.595     10.361     10.536    
wB97X-D     10.685   10.496   10.643   10.606   10.604 10.643 10.547   10.569
B97D3   10.582     10.403       10.536           10.548
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 8.337 10.794 10.794   10.838 10.838 11.042 10.897 10.897 10.942 10.854 10.807 11.156    
MP2=FULL         10.842 10.842 11.050 10.906 10.906            
MP3=FULL         10.257   10.425                
B2PLYP         10.436               10.645    
Configuration interaction CID         9.999                    
CISD         9.946                    
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   9.595       9.941 10.123                
Coupled Cluster CCD         10.223                    
CCSD         9.946                    
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 9.163 9.104 9.263 9.278 9.288 9.292
density functional B3LYP 10.678 10.453 10.754 10.597 10.817 10.806
Moller Plesset perturbation MP2 11.253 10.842 11.348 10.992 11.368 11.370
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.