XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for C4H4O (Furan)
Experimental Ionization Energy is 8.88 ± 0.01 eVPlease 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.
Ionization Energies in eV
Ionization Energies in eV
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 | 7.358 | 7.297 | |||||||||||
density functional | BLYP | 8.275 | ||||||||||||
B3LYP | 8.748 | |||||||||||||
M06-2X | 8.987 | 8.838 | ||||||||||||
PBE1PBE | 8.485 | |||||||||||||
HSEh1PBE | 8.807 | 8.643 | 8.620 | |||||||||||
TPSSh | 8.352 | |||||||||||||
wB97X-D | 8.857 | 8.509 | 8.678 | 8.678 | 8.705 | 8.758 | 8.637 | 8.659 | ||||||
B97D3 | 8.652 | 8.358 | 8.565 | 8.549 | 8.584 | 8.606 | 8.538 | 8.574 | 8.574 | |||||
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 | |||||||||||||
B2PLYP | ||||||||||||||
B2PLYP=FULLultrafine | 8.412 | |||||||||||||
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
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 7.293 | ||||||||
density functional | B3LYP | 8.707 | ||||||||
PBEPBE | 8.692 | |||||||||
Moller Plesset perturbation | MP2 |