XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for C2H2O2 (Ethanedial)
Experimental Ionization Energy is 10.2 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
composite | G3B3 | 10.098 |
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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 | 9.494 | 9.450 | |||||||||||
density functional | BLYP | 9.356 | ||||||||||||
B3LYP | 9.970 | |||||||||||||
M06-2X | 9.999 | 9.998 | 10.091 | |||||||||||
PBE1PBE | 9.854 | |||||||||||||
HSEh1PBE | 9.786 | 9.845 | 10.039 | 9.870 | ||||||||||
TPSSh | 9.524 | |||||||||||||
wB97X-D | 9.850 | 9.939 | 9.919 | 9.990 | 9.957 | |||||||||
B97D3 | 9.421 | 9.508 | 9.732 | 9.532 | 9.633 | 9.638 | 9.560 | 9.629 | 9.627 | |||||
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 | 9.931 | 9.749 | 9.911 | ||||||||||
B2PLYP | 9.694 | 9.819 | ||||||||||||
B2PLYP=FULLultrafine | 9.695 | 9.624 | 9.826 | 9.909 | ||||||||||
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 | 9.433 | ||||||||
density functional | B3LYP | 9.929 | ||||||||
PBEPBE | 9.631 | |||||||||
Moller Plesset perturbation | MP2 | 10.080 |