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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CO2 (Carbon dioxide)

Experimental Electron Affinity is -0.59999 eV
Please note! These calculated electron affinity 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
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite CBS-Q -0.473
Electron Affinities 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 -5.680 -1.633 -1.633 -0.738 -1.660 -1.660 -0.988 -1.623 -1.623 -1.879 -1.206 -1.769 -1.461 -1.322 -1.077 -1.161
density functional LSDA -5.400 -1.382 -1.382 -0.464 -0.987 -0.987 0.211 -0.730 -0.730 -1.102   -1.016 -0.452   0.151  
BLYP -5.703 -1.923 -1.923 -0.992 -1.518 -1.518 -0.251 -1.268 -1.268 -1.638   -1.547 -0.967      
B1B95 -5.562 -1.792 -1.792 -0.966 -1.450 -1.579 -0.620 -1.432 -1.432 -1.733   -1.635 -1.074   -0.559  
B3LYP -5.353 -1.568 -1.568 -0.656 -1.266 -1.266 -0.182 -1.071 -1.071 -1.413 -0.513 -1.313 -0.813   -0.249 -0.310
B3LYPultrafine         -1.266                      
B3PW91 -5.351 -1.466 -1.466 -0.622 -1.240 -1.240 -0.288 -1.074 -1.074 -1.395   -1.294 -0.861      
mPW1PW91 -5.337 -1.413 -1.447 -0.608 -1.215 -1.215 -0.271 -1.063 -1.094 -1.406   -1.273 -0.854   -0.374  
PBEPBE -5.713 -1.772 -1.772 -0.907 -1.446 -1.446 -0.260 -1.223 -1.223 -1.569   -1.476 -0.951   -0.313 -0.344
Moller Plesset perturbation MP2FC -7.482 -2.505 -2.505 -1.478 -1.849 -1.849 -0.812 -1.756 -1.756 -1.873 -1.170 -1.961 -1.283   -0.765 -0.739
MP2FU   -2.507     -1.868 -1.868 -0.830 -1.766 -1.766     -1.968 -1.328   -0.773 -0.798
MP3         -1.603                      
MP4         -1.809               -1.223      
Configuration interaction CID         -1.646                      
CISD         -1.654                      
Quadratic configuration interaction QCISD   -2.145     -1.620 -1.620 -0.590 -1.533 -1.533     -1.729 -1.091      
QCISD(T)         -1.688             -1.789 -1.108      
Coupled Cluster CCD         -1.626   -0.687         -1.749 -1.127   -0.660 -0.655
CCSD         -1.605                      
CCSD(T)         -1.685             -1.787 -1.109   -0.558 -0.546
CCSD(T)=FULL         -1.705             -1.795 -1.161   -0.567 -0.616
Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -0.160 -1.082 -0.211 -1.140 -0.463 -0.462
density functional B3LYP 0.162 -0.481 0.135 -0.507 -0.219 -0.227
Moller Plesset perturbation MP2FC -0.726 -1.129 -0.746 -1.121 -1.069 -1.068
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.