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

Calculated Electron Affininty for CF3 (Trifluoromethyl radical)

Experimental Electron Affinity is 1.869 ± 0.096 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 PM3  
PM6  
composite G4 1.847
CBS-Q 1.842

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -4.445 0.143 0.143 0.924 -0.289 -0.289 0.502 0.046 0.046 -0.469 0.337 -0.042 0.027 0.500 0.288
ROHF   0.196     -0.228 -0.228 0.562 0.107       0.020 0.090    
density functional LSDA -4.275 0.677 0.677 1.738 0.929 0.930 2.358 1.586 1.586 0.947   1.193 1.750 2.341  
BLYP -4.518 0.225 0.225 1.299 0.484 0.484 2.001 1.121 1.121 0.503   0.741 1.303    
B1B95 -4.130 0.538 0.538 1.469 0.698 0.551 1.726 1.068 1.068 0.511   0.807 1.328 1.889  
B3LYP -4.074 0.563 0.563 1.558 0.666 0.666 1.972 1.232 1.232 0.639 1.724   1.363 1.957 1.826
B3LYPultrafine         0.666                    
B3PW91 -4.078 0.609 0.609 1.546 0.611 0.611 1.763 1.131 1.131 0.558   0.866 1.213    
mPW1PW91 -4.063 0.647 0.596 1.514 0.604 0.604 1.747 1.103 1.060 0.494   0.860 1.176    
PBEPBE -4.534 0.299 0.299 1.321 0.456 0.456 1.867 1.043 1.043 0.455   0.726 1.193    
Moller Plesset perturbation MP2 -4.894 0.165 0.165 1.292 0.500 0.500 1.714 0.806 0.806 0.508 1.359 0.617 1.165 1.793  
MP2=FULL   0.166     0.484 0.484 1.702 0.801 0.801     0.611      
MP3         0.564                    
MP4         0.590                    
Configuration interaction CID         0.326                    
CISD         0.311                    
Quadratic configuration interaction QCISD   0.248     0.552 0.552 1.715 0.847 0.847            
Coupled Cluster CCD         0.590                    
CCSD         0.561                    
CCSD(T)         0.581                    

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 1.642 0.358 1.573 0.341 1.503 1.499
density functional B3LYP 2.563 1.531 2.565 1.576 2.352 2.338
Moller Plesset perturbation MP2 2.381 1.360 2.371 1.403 2.203 2.206
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.