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XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for NH2OH (hydroxylamine)
Experimental Ionization Energy is 10 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 | 9.199 |
---|---|---|
G3 | 9.169 | |
G3B3 | 9.211 | |
G4 | 9.203 | |
CBS-Q | 9.176 |
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 | 8.436 | 8.283 | 8.453 | 8.288 | 8.446 | 8.448 | 8.190 | ||
density functional | BLYP | 9.086 | ||||||||
B1B95 | 9.064 | |||||||||
B3LYP | 9.207 | 9.171 | 9.250 | 9.211 | 9.195 | 9.190 | 9.247 | |||
B3LYPultrafine | 9.247 | |||||||||
B3PW91 | 9.158 | |||||||||
mPW1PW91 | 8.921 | |||||||||
M06-2X | 9.309 | |||||||||
PBEPBE | 9.063 | |||||||||
PBEPBEultrafine | 9.063 | |||||||||
PBE1PBE | 9.076 | |||||||||
HSEh1PBE | 9.081 | |||||||||
TPSSh | 8.866 | |||||||||
wB97X-D | 9.140 | 9.105 | 9.191 | 9.145 | 9.149 | 9.146 | 9.158 | |||
B97D3 | 9.086 | |||||||||
Moller Plesset perturbation | MP2 | 8.859 | 8.914 | 8.934 | 8.963 | 8.868 | 8.873 | 9.173 | ||
MP2=FULL | 9.173 | |||||||||
MP3 | 9.114 | |||||||||
MP3=FULL | 9.113 | |||||||||
MP4 | 9.155 | |||||||||
MP4=FULL | 9.153 | |||||||||
B2PLYP | 9.201 | |||||||||
B2PLYP=FULL | 9.201 | |||||||||
B2PLYP=FULLultrafine | 9.201 | |||||||||
Configuration interaction | CID | 8.883 | ||||||||
CISD | 8.854 | |||||||||
Quadratic configuration interaction | QCISD | 9.023 | ||||||||
QCISD(T) | 9.082 | |||||||||
QCISD(T)=FULL | 9.080 | |||||||||
QCISD(TQ) | 9.085 | |||||||||
Coupled Cluster | CCD | 9.113 | ||||||||
CCSD | 9.039 | |||||||||
CCSD=FULL | 9.038 | |||||||||
CCSD(T) | 9.085 | |||||||||
CCSD(T)=FULL | 9.084 |