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Calculated Ionization Energy for C4H4O (Furan)

Experimental Ionization Energy is 8.88 ± 0.01 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 PM6  

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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF                 7.358 7.293      
density functional BLYP     8.275                    
B3LYP                 8.748 8.707      
M06-2X   8.996                      
PBEPBE                   8.692      
PBE1PBE     8.485                    
HSEh1PBE 8.806     8.642               8.620  
TPSSh             8.352            
wB97X-D   8.856 8.506 8.674   8.676     8.703   8.674 8.635 8.656
B97D3 8.652   8.359 8.566   8.550   8.585       8.539 8.575
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     8.553   8.752         9.050      
B2PLYP     8.409                    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
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.