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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 Def2TZVPP 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  
BLYP 8.123 10.325 10.325 10.423 10.264 10.264 10.526   10.464 10.218     10.283      
B1B95 8.469 10.849 10.849 10.903 10.494 10.690 10.854 10.806 10.806 10.611     10.684      
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    
B3LYPultrafine         10.504                      
B3PW91 8.373 10.747 10.747 10.745 10.571 10.571 10.721 10.692 10.692 10.494     10.568      
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     10.810   10.603                      
PBEPBE 8.329 10.578 10.578 10.615 10.453 10.453 10.661 10.605 10.605 10.390   10.618 10.467      
PBE1PBE         10.509                      
HSEh1PBE   10.680     10.500   10.659                  
TPSSh         10.437   10.595     10.361            
wB97X-D     10.685   10.496   10.643           10.643     10.569
B97D3   10.582     10.403   10.588   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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 8.337 10.794 10.794   10.838           10.854     11.156    
MP2=FULL             11.050                  
MP3=FULL             10.425                  
B2PLYP         10.436                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   9.595         10.123                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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           10.842   10.992    
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.