XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for Li3 (Lithium trimer)
Experimental Ionization Energy is 4.08 ± 0.05 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 | G2 | 4.067 |
---|---|---|
G3 | 4.157 | |
G3B3 | 4.175 | |
G4 | 4.164 | |
CBS-Q | 4.190 |
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 | 3.874 | 3.938 | 3.935 | 3.985 | 3.897 | 3.912 | 3.946 | ||
density functional | B3LYP | 4.070 | 4.079 | 4.126 | 4.132 | 4.214 | 4.210 | 4.213 | ||
PBEPBE | 4.304 | |||||||||
Moller Plesset perturbation | MP2 | 3.782 | 3.789 | 3.867 | 3.862 | 3.826 | 3.845 | 3.850 |