National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

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 AM1  
PM3  
PM6  
composite G2 9.064
G3 9.147
G3MP2 9.151
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 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 9.526 9.231 9.231 8.743   9.011 9.223 9.438  
SVWN   9.163     8.946   9.526       9.433        
BLYP 5.607 8.709 8.709 9.533 8.546 8.546 9.205 8.853 8.853 8.349   8.635 8.863    
B1B95 6.211 9.363 9.363 10.143 8.724 8.871 9.344 9.074 9.074 8.618   8.921 8.859 9.085  
B3LYP 6.228 9.249 9.249 10.047 8.899 8.899 9.444 9.140 9.140 8.661 9.349   9.110 9.356 9.235
B3LYPultrafine         8.899                   9.235
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 8.873 8.873 9.334 9.058 9.101 8.663   8.925 9.003 9.288  
M06-2X     59.914   8.919                    
PBEPBE 5.613 8.819 8.819 9.586 8.568 8.568 9.158 8.831 8.831 8.367   8.652 8.831 9.087 8.983
PBEPBEultrafine         8.568                    
PBE1PBE         8.845                    
HSEh1PBE   9.318     8.857   9.325           9.003    
TPSSh         8.847   9.330           9.019    
wB97X-D     9.341   8.829       9.006       8.898   8.984
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 5.308 8.832 8.832 9.774 8.601 8.601 9.086 9.032 8.627 8.358 8.894 8.500 8.765 9.049  
MP2=FULL 5.306 8.830     8.585 8.584 9.072 8.621 8.621     8.492   9.040  
MP3         8.815   8.815                
MP3=FULL         8.798   9.223                
MP4         8.572               8.755    
B2PLYP         8.754   9.274   8.913       8.937    
B2PLYP=FULL   9.082     8.749   9.270                
Configuration interaction CID         8.799                    
CISD         8.774                    
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   8.997     8.735 8.735 9.206 8.766 8.766            
Coupled Cluster CCD         8.807                    
CCSD         8.766                    
CCSD(T)         8.681                    
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

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 10.779 9.083 10.668 9.097 10.704 10.695
density functional B3LYP 10.679 9.432 10.599 9.454 10.463 10.440
Moller Plesset perturbation MP2 10.325 8.994 10.241 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.