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Calculated Ionization Energy for C2Cl2 (dichloroacetylene)

20 09 09 14 00
Experimental Ionization Energy is 9.9 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 10.021

Ionization Energies in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 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     9.226         9.304       9.127
density functional BLYP     9.272                  
B3LYP               9.805        
B3LYPultrafine                     9.739  
M06-2X   10.201 9.988                  
PBE1PBE     9.700                  
HSEh1PBE 10.304   9.679 9.749           9.701    
TPSSh     9.569 9.637   9.492       9.599    
wB97X-D   10.070 9.808 9.867 9.894     9.906 9.867 9.807 9.810  
B97D3 9.946   9.389 9.485 9.512   9.451 9.519   9.447 9.465  
3-21G 3-21G* 6-31G* 6-31+G** 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     9.855         9.995        
MP3=FULL     9.693 9.754                
B2PLYP     9.667             9.804    
3-21G 3-21G* 6-31G* 6-31+G** 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                 9.098
density functional B3LYP                 9.689
PBEPBE                 9.479
Moller Plesset perturbation MP2                 10.123
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.