XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for H2COO (Dioxymethyl radical)
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.Ionization Energies in eV
composite | G2 | 10.065 |
---|---|---|
G3 | 9.982 | |
G3B3 | 9.986 | |
G4 | 9.959 | |
CBS-Q | 9.977 |
Ionization Energies in eV
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 | 7.912 | 7.938 | 7.887 | ||||||
density functional | B3LYP | 9.746 | 9.564 | 9.800 | 9.641 | 9.867 | 9.859 | 9.829 | ||
PBEPBE | 9.890 | |||||||||
wB97X-D | 9.619 | 9.446 | 9.679 | 9.521 | 9.745 | 9.739 | ||||
Moller Plesset perturbation | MP2 | 9.457 | 9.493 | 9.589 | 9.610 | 9.531 | 9.538 | 9.940 |