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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 G4 -0.443
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 aug-cc-pVQZ
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 -1.182
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 0.117  
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 -0.613  
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 -0.603 -0.249 -0.310 -0.313
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 -0.435  
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  
PBE1PBE         -1.301                        
TPSSh             -0.323                    
Moller Plesset perturbation MP2 -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 -1.006 -0.765 -0.739 -0.727
MP2=FULL -7.485 -2.507 -2.507 -1.480 -1.868 -1.868 -0.830 -1.766 -1.766 -1.941   -1.968 -1.328 -1.024 -0.773 -0.798 -0.746
MP3         -1.603                        
MP3=FULL         -1.623   -0.709                    
MP4   -2.491     -1.809       -1.712       -1.223        
Configuration interaction CID   -2.069 -2.069 -1.046 -1.646     -1.595                  
CISD     -2.079 -1.057 -1.654     -1.598                  
Quadratic configuration interaction QCISD   -2.145 -2.145 -1.088 -1.620 -1.620 -0.590 -1.533 -1.533 -1.645   -1.729 -1.091   -0.553 -0.570  
QCISD(T)         -1.688             -1.789 -1.108        
Coupled Cluster CCD   -2.136 -2.136 -1.084 -1.626 -1.626 -0.687 -1.554 -1.554 -1.669   -1.749 -1.127   -0.660 -0.655  
CCSD         -1.605             -1.727 -1.093        
CCSD(T)         -1.685             -1.787 -1.109 -0.832 -0.558 -0.546  
CCSD(T)=FULL         -1.705             -1.795 -1.161 -0.856 -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 MP2 -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.