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XVII.C.1.

Calculated Ionization Energy for CF3 (Trifluoromethyl radical)

Experimental Ionization Energy is 8.76 eV
Please note! These calculated ionizataion 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.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 9.188
CBS-Q 9.168

Ionization Energies 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 6.860 9.756 9.756 10.494 8.822 8.822 9.105 8.889 8.889 8.472 8.997 8.838 8.756 8.995 8.809
ROHF   9.703     8.761 8.761 9.045 8.828       8.776 8.692    
density functional LSDA 5.868 9.163 9.163 9.969 8.946 8.946 9.525 9.231 9.231 8.743   9.011 9.223 9.437  
SVWN   9.163     8.946   9.525                
BLYP 5.607 8.709 8.709 9.533 8.545 8.545 9.205 8.853 8.853 8.349   8.635 8.863    
B1B95 6.155 9.172 9.172 9.905 8.548 8.695 9.162 8.887 8.887 8.446   8.742 8.542 8.904  
B3LYP 6.228 9.249 9.249 10.047 8.898 8.898 9.444 9.140 9.140 8.661 9.349   9.110 9.356 9.235
B3LYPultrafine         8.899                    
B3PW91 6.255 9.340 9.340 10.075 8.897 8.897 9.356 9.096 9.096 8.649   8.952 9.041    
mPW1PW91 6.337 9.349 9.401 10.131 8.872 8.872 9.334 9.058 9.101 8.663   8.925 9.003    
M06-2X         8.920                    
PBEPBE 5.613 8.819 8.819 9.586 8.567 8.567 9.158 8.831 8.831 8.367   8.652 8.831    
PBE1PBE         8.845                    
HSEh1PBE         8.856                    
TPSSh             9.716                
Moller Plesset perturbation MP2 5.308 8.832 8.832 9.774 8.601 8.601 9.086 8.627 8.627 8.358 8.894 8.500 8.765 9.049  
MP2=FULL   8.830     8.585 8.585 9.072 8.621 8.621     8.492      
MP3         8.815                    
MP3=FULL         9.206   9.628                
MP4         8.571               8.755    
B2PLYP         8.754               9.334    
Configuration interaction CID         8.800                    
CISD         8.774                    
Quadratic configuration interaction QCISD   8.997     8.735 8.735 9.206 8.766 8.766            
Coupled Cluster CCD         8.807                    
CCSD         8.766                    
CCSD(T)         8.681                    

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 10.780 9.083 10.668 9.097 10.704 10.695
density functional B3LYP 10.679 9.432 10.599 9.455 10.463 10.440
Moller Plesset perturbation MP2 10.325 8.994 10.242 9.025 10.184 10.172
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.