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XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for GeCl (Germanium monochloride)
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
| semi-empirical | AM1 | |
|---|---|---|
| PM3 | ||
| PM6 | ||
| composite | G2 | 7.240 |
| G3B3 | 7.376 | |
| G4 | 7.378 | |
| CBS-Q | 7.386 |
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 | 7.778 | 7.785 | 7.778 | 7.681 | 7.040 | ||||
| density functional | BLYP | 7.133 | ||||||||
| B1B95 | 7.201 | |||||||||
| B3LYP | 7.901 | 7.892 | 7.906 | 7.831 | 7.373 | |||||
| B3LYPultrafine | 7.372 | |||||||||
| B3PW91 | 7.413 | |||||||||
| mPW1PW91 | 7.411 | |||||||||
| M06-2X | 7.395 | |||||||||
| PBEPBE | 7.263 | |||||||||
| PBEPBEultrafine | 7.263 | |||||||||
| PBE1PBE | 7.379 | |||||||||
| HSEh1PBE | 7.370 | |||||||||
| TPSSh | 7.351 | |||||||||
| wB97X-D | 7.923 | 7.917 | 7.960 | 7.893 | 7.285 | |||||
| B97D3 | 7.245 | |||||||||
| Moller Plesset perturbation | MP2 | 7.349 | 7.367 | 7.325 | 7.239 | 7.218 | ||||
| MP2=FULL | 7.202 | |||||||||
| B2PLYP | 7.264 | |||||||||
| B2PLYP=FULL | 7.259 | |||||||||
| B2PLYP=FULLultrafine | 7.259 | |||||||||
| Configuration interaction | CID | 7.229 | ||||||||
| CISD | 7.230 | |||||||||
| Quadratic configuration interaction | QCISD | 7.283 | ||||||||
| QCISD(T) | 7.263 | |||||||||
| QCISD(T)=FULL | 7.245 | |||||||||
| Coupled Cluster | CCD | 7.284 | ||||||||
| CCSD | 7.290 | |||||||||
| CCSD=FULL | 7.274 | |||||||||
| CCSD(T) | 7.268 | |||||||||
| CCSD(T)=FULL | 7.249 |