National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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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 AM1  
PM3  
PM6  
composite G2 1.904
G3 1.866
G3MP2 1.856
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 0.196   -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  
SVWN   0.677     0.930   2.358       2.103        
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                   1.826
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 1.696  
M06-2X     -49.473   0.772                    
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 1.866 1.730
PBEPBEultrafine         0.456                    
PBE1PBE         0.497                    
HSEh1PBE   0.523     0.506               1.106    
TPSSh         0.607   1.797           1.218    
wB97X-D     0.699   0.679       1.191       1.244   1.623
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
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 -4.895 0.166     0.484 0.484 1.702 0.801 0.801     0.611   1.783  
MP3         0.564   0.564                
MP3=FULL         0.546   1.624                
MP4         0.589               1.254    
B2PLYP         0.565   1.835   1.034       1.234    
B2PLYP=FULL   0.417     0.560   1.831                
Configuration interaction CID         0.326                    
CISD         0.311                    
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
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                    
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

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.