XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for HNO (Nitrosyl hydride)
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
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 10.220 |
G3 | 10.198 | |
G3B3 | 10.227 | |
G4 | 10.202 | |
CBS-Q | 10.170 |
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 | 9.926 | 9.384 | 9.859 | 9.308 | 9.636 | 9.635 | 9.161 | ||
ROHF | 9.411 | |||||||||
density functional | BLYP | 9.968 | ||||||||
B1B95 | 9.959 | |||||||||
B3LYP | 10.589 | 10.294 | 10.539 | 10.248 | 10.447 | 10.436 | 10.152 | |||
B3LYPultrafine | 10.152 | |||||||||
B3PW91 | 10.071 | |||||||||
mPW1PW91 | 10.035 | |||||||||
M06-2X | 10.149 | |||||||||
PBEPBE | 9.959 | |||||||||
PBEPBEultrafine | 9.959 | |||||||||
PBE1PBE | 9.989 | |||||||||
HSEh1PBE | 9.993 | |||||||||
TPSSh | 9.970 | |||||||||
wB97X-D | 10.492 | 10.222 | 10.453 | 10.171 | 10.362 | 10.353 | 10.054 | |||
B97D3 | 10.001 | |||||||||
Moller Plesset perturbation | MP2 | 10.870 | 9.953 | 9.885 | 9.848 | 9.849 | 10.243 | |||
MP2=FULL | 10.235 | |||||||||
ROMP2 | 9.809 | |||||||||
B2PLYP | 9.986 | |||||||||
B2PLYP=FULL | 9.985 | |||||||||
B2PLYP=FULLultrafine | 9.985 | |||||||||
Configuration interaction | CID | 10.011 | ||||||||
CISD | 9.943 | |||||||||
Quadratic configuration interaction | QCISD | 10.004 | ||||||||
QCISD(T) | 10.042 | |||||||||
QCISD(T)=FULL | 10.038 | |||||||||
Coupled Cluster | CCD | 10.221 | ||||||||
CCSD | 10.022 | |||||||||
CCSD=FULL | 10.019 | |||||||||
CCSD(T) | 10.059 | |||||||||
CCSD(T)=FULL | 10.056 |