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XVII.C.1.

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 PM3  
PM6  
composite 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
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 12.256 12.309 12.327 12.337 12.329
density functional LSDA 11.441 14.077 14.077 14.355 14.293 14.293 14.489 14.456 14.456 14.227   14.244 14.443   14.456  
SVWN   14.077         14.489                  
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   13.648  
B3LYP 10.637 13.301 13.301 13.583 13.551 13.551 13.752 13.675 13.675 13.473 13.749 13.495 13.679   13.716 13.724
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         13.760                      
PBEPBE 10.642 13.209 13.209 13.452 13.389 13.389 13.593 13.511 13.511 13.308   13.348 13.515      
HSEh1PBE         13.536                      
Moller Plesset perturbation MP2FC 10.261 13.514 13.514 14.031 14.073 14.073 14.238 14.070 14.070 14.175 14.149 13.962 14.346   14.309 14.469
MP2FU   13.516     14.075 14.075 14.241 14.077 14.077     13.966 14.352     14.472
MP3         13.444                      
MP4         13.644               13.955      
B2PLYP         13.566   13.750                  
Configuration interaction CID         13.281                      
CISD         13.203                      
Quadratic configuration interaction QCISD   12.414     13.146 13.146 13.284 13.182 13.182     13.065 13.445      
QCISD(T)         13.210             13.131 13.531   13.445 13.646
Coupled Cluster CCD         13.453   13.590         13.352 13.709   13.653 13.811
CCSD         13.171                      
CCSD(T)                       13.151 13.555   13.466 13.669
CCSD(T)=FULL         13.237                      
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 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
Moller Plesset perturbation MP2FC 14.109 14.099 14.109 14.132 14.152 14.153
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.