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

Calculated Electron Affininty for CCl2 (dichloromethylene)

Experimental Electron Affinity is 1.603 ± 0.008 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 1.572
CBS-Q 1.648

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 -0.684 2.847 1.896 2.637 1.396 1.396 1.610 1.615 1.615 1.222 1.555 1.399 1.337 1.364 1.590 1.449
density functional LSDA -1.017 8.902 1.833 2.264 1.615 1.615 2.049 2.019 2.019 1.506   1.584 1.803   2.039  
BLYP -1.294 1.882 1.439 1.859 1.246 1.246 1.715 1.664 1.664 1.132   1.188 1.410      
B1B95 -0.914 7.990 1.642 2.114 1.335 1.305 1.639 1.605 1.605 1.161   1.271 1.394   1.635  
B3LYP -0.797 2.372 1.812 2.299 1.541 1.541 1.925 1.898 1.898 1.405 1.822 1.493 1.640   1.892 1.819
B3LYPultrafine         1.542                      
B3PW91 -0.758 2.438 1.866 2.318 1.557 1.557 1.863 1.844 1.844 1.419   1.529 1.615      
mPW1PW91 -0.712 2.525 1.885 2.355 1.604 1.604 1.911 1.874 1.837 1.424   1.577 1.647   1.845  
PBEPBE -1.264 1.985 1.521 1.921 1.294 1.294 1.705 1.644 1.644 1.176   1.253 1.416   1.675 1.624
PBE1PBE         1.511                      
TPSSh             1.870                  
Moller Plesset perturbation MP2 -1.621 2.009 1.360 1.933 0.974 0.974 1.331 1.264 1.264 1.127 1.269 1.067 1.322   1.622  
MP2=FULL   2.007 1.357 1.931 0.961 0.961 1.320 1.251 1.251     1.056 1.282   1.611  
MP3=FULL         1.038   1.380                  
MP4   1.814     0.887               1.276      
B2PLYP                         1.458      
Configuration interaction CID   2.201 1.507 2.093 1.099     1.370                
CISD   2.158 1.491 2.060 1.084     1.359                
Quadratic configuration interaction QCISD   1.951 1.337 1.896 0.965 0.965 1.324 1.267 1.267     1.081        
QCISD(T)         0.894                      
Coupled Cluster CCD   2.084 1.398 2.002 1.023 1.023 1.362 1.316       1.131        
CCSD(T)         0.907               1.311      

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 2.686 1.550 2.696 1.568 2.657 2.603
density functional B3LYP 2.538 1.837 2.529 1.836 2.334 2.276
Moller Plesset perturbation MP2 2.012 1.279 2.055 1.314 1.850 1.821
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.