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Calculated Ionization Energy for CO2 (Carbon dioxide)

Experimental Ionization Energy is 13.777 ± 0.001 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 AM1  
PM3  
PM6  
composite G2 13.568
G3 13.560
G4 13.693
CBS-Q 13.557

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 8.326 11.963 11.963 12.131 12.313 12.313 12.386 12.334 12.334 12.226   12.342 12.327 12.256 12.309 12.327 12.337 12.329 12.331
density functional BLYP 10.429 12.972 12.972 13.279 13.219 13.219 13.473 13.378 13.378 13.146       13.171 13.393        
B1B95 10.787 13.469 13.469 13.722 13.538 13.667 13.822 13.752 13.752 13.581       13.610 13.608 13.638 13.648 13.644 13.648
B3LYP 10.637 13.301 13.301 13.583 13.551 13.551 13.752 13.675 13.675 13.473   13.749 13.709 13.495 13.679 13.716 13.716 13.724 13.728
B3LYPultrafine         13.551                            
B3PW91 10.742 13.435 13.435 13.641 13.608 13.608 13.752 13.699 13.699 13.519       13.556 13.677        
mPW1PW91 10.681 13.372 13.406 13.603 13.547 13.547 13.694 13.630 13.660 13.487       13.495 13.612        
M06-2X     13.571   13.760                            
PBEPBE 10.642 13.209 13.209 13.452 13.389 13.389 13.593 13.511 13.511 13.308     13.547 13.348 13.515 13.556     13.571
PBE1PBE         13.545                            
HSEh1PBE   13.356     13.536   13.686               13.613        
TPSSh         13.396   13.547     13.307         13.478        
wB97X-D     13.476   13.659   13.794   13.723     13.737   13.794 13.669     13.697  
B97D3   13.269     13.393   13.569   13.497   13.548       13.486     13.534  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2         14.073                   14.346        
B2PLYP         13.566                            
Configuration interaction CISD     12.575 12.908 13.203     13.223                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   12.414 12.414 12.758 13.146 13.146 13.284 13.182 13.182 13.317       13.065 13.445        
QCISD(T)         13.210                 13.131 13.531   13.445 13.646  
Coupled Cluster CCSD         13.181                            
CCSD=FULL                                     13.685
CCSD(T)                           13.151 13.555   13.466 13.669  
CCSD(T)=FULL         13.237                           13.776
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         12.056 12.249 11.998 12.288 12.054 12.052
density functional B3LYP         13.596 13.511 13.522 13.546 13.659 13.642
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.