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Calculated Ionization Energy for C2HF3 (Trifluoroethylene)

20 09 09 14 00
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.
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Ionization Energies in eV
Methods with predefined basis sets
composite G4 10.106

Ionization Energies in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF     8.760           8.994       8.801
density functional BLYP     9.196                    
B3LYP                 10.009        
B3LYPultrafine                       9.921  
M06-2X   10.321                      
PBE1PBE     9.481                    
TPSSh     9.386 9.800     9.264       9.607    
wB97X-D   10.032 9.548 9.931   9.787     9.887 9.931 9.698 9.773  
B97D3 9.665   9.306 9.757   9.579   9.654 9.735   9.545 9.651  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     9.558   9.702       9.932        
MP3=FULL     9.666 10.053                  
B2PLYP                     9.771    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 8.793
density functional B3LYP                 9.875
PBEPBE                 9.648
Moller Plesset perturbation MP2                 9.966
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.