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 C2HF3 (Trifluoroethylene)

Experimental Ionization Energy is 10.14 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 10.129
G3 10.133
G3B3 10.162
G4 10.106
CBS-Q 10.129

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 6.670 9.650 9.650 9.945 8.760 8.758 8.999 8.889 8.891 8.540 8.994 8.844 8.760 8.930 8.806
density functional LSDA 6.796 10.211 10.211 10.690 9.974 9.978 10.469 10.317 10.323 9.903   10.092 10.315 10.432  
SVWN                     10.477        
BLYP 6.156 9.383 9.383 9.886 9.196 9.199 9.764 9.547 9.553 9.114   9.330 9.570    
B1B95 6.743 9.901 9.901 10.318 9.480 9.481 9.884 9.719 9.723     9.581 9.689   9.589
B3LYP 6.725   9.889 10.347 9.540 9.542 10.010 9.832 9.838 9.426 10.009 9.656 9.817 9.969  
B3LYPultrafine         9.540                   9.921
B3PW91 6.783 9.978 9.978 10.378 9.541 9.544 9.935 9.789 9.794 9.413   9.646 9.744    
mPW1PW91 6.834 10.008 10.008 10.396 9.529 9.531 9.921 9.763 9.767 9.393   9.633 9.716    
M06-2X     9.716                        
PBEPBE 6.257 9.549 9.549 10.001 9.277 9.280 9.780 9.577 9.583 9.184   9.406 9.583    
PBE1PBE         9.481                    
TPSSh         9.386   9.800     9.264     9.607    
wB97X-D     10.032   9.548       9.787       9.698   9.773
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 6.308 9.756 9.756 10.304 9.558 9.576 10.000 9.702 9.724   9.932 9.596 9.901   10.072
MP2=FULL 6.309 9.758 9.758 10.306 9.558 9.576 10.000 9.711 9.733     9.599 9.913    
MP3         9.668                    
MP3=FULL         9.666   10.053                
MP4   9.724     9.507                    
B2PLYP                         9.771    
Configuration interaction CID   9.848 9.848 10.303 9.349     9.451              
CISD   9.791 9.791 10.242 9.316     9.425              
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   9.779 9.779 10.281 9.488 9.504   9.634 9.654     9.533      
QCISD(T)         9.552                    
Coupled Cluster CCD   9.997 9.997 10.525 9.646 9.663 10.037 9.772 9.793     9.681      
CCSD(T)         9.569                    
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 10.013 8.810 10.014 8.911 10.130 10.127
density functional B3LYP 10.592 9.733 10.620 9.839 10.678 10.659
Moller Plesset perturbation MP2 10.536 9.697 10.589 9.833 10.640 10.636
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.