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XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for HN3 (hydrogen azide)
Experimental Ionization Energy is 10.56 ± 0.02 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 | AM1 | |
---|---|---|
PM3 | ||
PM6 | ||
composite | G2 | 10.719 |
G3 | 10.700 | |
G3B3 | 10.701 | |
G4 | 10.683 | |
CBS-Q | 10.735 |
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 | 8.383 | 8.640 | 8.424 | 8.713 | 8.493 | 8.493 | 8.825 | ||
ROHF | 9.149 | |||||||||
density functional | BLYP | 10.644 | ||||||||
B1B95 | 10.633 | |||||||||
B3LYP | 10.524 | 10.493 | 10.519 | 10.527 | 10.658 | 10.647 | 10.740 | |||
B3LYPultrafine | 10.740 | |||||||||
B3PW91 | 10.725 | |||||||||
mPW1PW91 | 10.656 | |||||||||
M06-2X | 10.741 | |||||||||
PBEPBE | 10.759 | |||||||||
PBEPBEultrafine | 10.759 | |||||||||
PBE1PBE | 10.640 | |||||||||
HSEh1PBE | 10.639 | |||||||||
TPSSh | 10.579 | |||||||||
wB97X-D | 10.411 | 10.419 | 10.417 | 10.456 | 10.531 | 10.523 | 10.640 | |||
B97D3 | 10.684 | |||||||||
Moller Plesset perturbation | MP2 | 11.159 | 11.219 | 11.135 | 11.143 | 11.147 | 11.445 | |||
MP2=FULL | 11.449 | |||||||||
ROMP2 | 10.857 | |||||||||
B2PLYP | 10.777 | |||||||||
B2PLYP=FULL | 10.780 | |||||||||
B2PLYP=FULLultrafine | 10.780 | |||||||||
Configuration interaction | CID | 10.267 | ||||||||
CISD | 10.205 | |||||||||
Quadratic configuration interaction | QCISD | 10.382 | ||||||||
QCISD(T) | 10.549 | |||||||||
QCISD(T)=FULL | 10.560 | |||||||||
Coupled Cluster | CCD | 10.637 | ||||||||
CCSD | 10.379 | |||||||||
CCSD=FULL | 10.392 | |||||||||
CCSD(T) | 10.563 | |||||||||
CCSD(T)=FULL | 10.577 |