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XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for CHNCH2 (2H-Azirine)
Experimental Ionization Energy is 10.1 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 | 9.931 |
---|---|---|
G3 | 9.906 | |
G3B3 | 9.981 | |
G4 | 9.966 | |
CBS-Q | 9.886 |
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 | 8.647 | 8.687 | 8.715 | ||||||
density functional | BLYP | 9.698 | ||||||||
B1B95 | 9.852 | |||||||||
B3LYP | 9.765 | 9.675 | 9.820 | 9.740 | 9.881 | 9.875 | 9.900 | |||
B3LYPultrafine | 9.900 | |||||||||
B3PW91 | 9.918 | |||||||||
mPW1PW91 | 9.894 | |||||||||
M06-2X | 9.989 | |||||||||
PBEPBE | 9.857 | |||||||||
PBEPBEultrafine | 9.857 | |||||||||
PBE1PBE | 9.880 | |||||||||
HSEh1PBE | 9.873 | |||||||||
TPSSh | 9.796 | |||||||||
wB97X-D | 9.772 | 9.679 | 9.829 | 9.747 | 9.907 | 9.903 | 9.873 | |||
B97D3 | 9.776 | |||||||||
Moller Plesset perturbation | MP2 | 9.749 | 9.807 | 10.098 | ||||||
MP2=FULL | 10.101 | |||||||||
MP3 | 9.951 | |||||||||
MP3=FULL | 9.955 | |||||||||
MP4 | 10.029 | |||||||||
MP4=FULL | 10.033 | |||||||||
B2PLYP | 9.859 | |||||||||
B2PLYP=FULL | 9.862 | |||||||||
B2PLYP=FULLultrafine | 9.862 | |||||||||
Configuration interaction | CID | 9.672 | ||||||||
CISD | 9.649 | |||||||||
Quadratic configuration interaction | QCISD | 9.842 | ||||||||
QCISD(T) | 9.904 | |||||||||
QCISD(T)=FULL | 9.912 | |||||||||
Coupled Cluster | CCD | 9.936 | ||||||||
CCSD | 9.856 | |||||||||
CCSD=FULL | 9.864 | |||||||||
CCSD(T) | 9.916 | |||||||||
CCSD(T)=FULL | 9.922 |