|
XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for C2H3 (vinyl)
Experimental Ionization Energy is 8.25 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 | 8.360 |
|---|---|---|
| G3 | 8.477 | |
| G3B3 | 8.465 | |
| G4 | 8.469 | |
| CBS-Q | 8.473 |
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 | 8.541 | 8.375 | |||||||
| density functional | BLYP | 8.462 | ||||||||
| B1B95 | 8.360 | |||||||||
| B3LYP | 8.772 | 8.642 | ||||||||
| B3LYPultrafine | 8.642 | |||||||||
| B3PW91 | 8.628 | |||||||||
| mPW1PW91 | 8.629 | |||||||||
| M06-2X | 8.435 | |||||||||
| PBEPBE | 8.509 | |||||||||
| PBEPBEultrafine | 8.509 | |||||||||
| PBE1PBE | 8.578 | |||||||||
| HSEh1PBE | 8.587 | |||||||||
| TPSSh | 8.622 | |||||||||
| wB97X-D | 8.651 | 8.588 | 8.509 | |||||||
| B97D3 | 8.537 | |||||||||
| Moller Plesset perturbation | MP2 | 8.142 | 7.921 | 8.059 | 7.897 | 8.082 | 8.076 | 8.022 | ||
| MP2=FULL | 8.020 | |||||||||
| MP3 | 8.231 | |||||||||
| MP3=FULL | 8.228 | |||||||||
| MP4 | 8.158 | |||||||||
| MP4=FULL | 8.168 | |||||||||
| B2PLYP | 8.447 | |||||||||
| B2PLYP=FULL | 8.445 | |||||||||
| B2PLYP=FULLultrafine | 8.445 | |||||||||
| Configuration interaction | CID | 8.264 | ||||||||
| CISD | 8.320 | |||||||||
| Quadratic configuration interaction | QCISD | 8.457 | ||||||||
| QCISD(T) | 8.435 | |||||||||
| QCISD(T)=FULL | 8.432 | |||||||||
| Coupled Cluster | CCD | 8.265 | ||||||||
| CCSD | 8.462 | |||||||||
| CCSD=FULL | 8.455 | |||||||||
| CCSD(T) | 8.430 | |||||||||
| CCSD(T)=FULL | 8.424 |