XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for NNH (Dinitrogen monohydride)
Experimental Ionization Energy is 7.8 ± 0.05 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 | 8.253 |
---|---|---|
G3 | 8.312 | |
G3B3 | 8.279 | |
G4 | 8.267 | |
CBS-Q | 8.315 |
Ionization Energies in eV
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 8.023 | 8.003 | 8.003 | 8.271 | 7.834 | 8.073 | 8.136 | 8.030 | 8.006 | 7.951 | 7.995 | 7.968 | 8.006 | 7.947 | 8.173 | 7.987 | 7.978 |
density functional | LSDA | 7.884 | 8.532 | 8.532 | 8.804 | 8.854 | 8.836 | 8.983 | 8.858 | 8.834 | 8.764 | 8.739 | 8.834 | 9.009 | ||||
BLYP | 7.620 | 8.070 | 8.070 | 8.340 | 8.376 | 8.354 | 8.533 | 8.373 | 8.349 | 8.285 | 8.253 | 8.359 | ||||||
B1B95 | 7.663 | 8.108 | 8.108 | 8.324 | 8.332 | 8.417 | 8.426 | 8.298 | 8.277 | 8.234 | 8.227 | 8.260 | 8.450 | 8.323 | ||||
B3LYP | 7.854 | 8.287 | 8.287 | 8.554 | 8.547 | 8.690 | 8.546 | 8.524 | 8.467 | 8.560 | 8.452 | 8.518 | 8.713 | 8.590 | ||||
B3LYPultrafine | 8.568 | 8.590 | ||||||||||||||||
B3PW91 | 7.874 | 8.354 | 8.354 | 8.550 | 8.567 | 8.546 | 8.649 | 8.536 | 8.512 | 8.470 | 8.466 | 8.492 | ||||||
mPW1PW91 | 7.874 | 8.353 | 8.353 | 8.543 | 8.554 | 8.532 | 8.638 | 8.519 | 8.494 | 8.457 | 8.455 | 8.477 | ||||||
M06-2X | 8.144 | 8.308 | 8.346 | |||||||||||||||
PBEPBE | 7.643 | 8.182 | 8.182 | 8.386 | 8.426 | 8.404 | 8.553 | 8.414 | 8.391 | 8.346 | 8.321 | 8.401 | 7.828 | |||||
PBEPBEultrafine | 8.426 | |||||||||||||||||
PBE1PBE | 8.502 | |||||||||||||||||
HSEh1PBE | 8.287 | 8.502 | 8.590 | 8.438 | ||||||||||||||
TPSSh | 8.500 | 8.582 | 8.400 | 8.438 | ||||||||||||||
wB97X-D | 8.235 | 8.461 | 8.543 | 8.390 | 8.377 | 8.543 | 8.336 | 8.389 | ||||||||||
B97D3 | 8.239 | 8.429 | 8.538 | 8.389 | 8.454 | 8.423 | 8.378 | 8.451 | 8.448 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 4.520 | 6.445 | 6.445 | 6.663 | 7.224 | 7.262 | 7.394 | 7.247 | 7.282 | 7.390 | 7.305 | 7.203 | 7.537 | 7.608 | |||
MP2=FULL | 4.516 | 6.442 | 6.442 | 6.661 | 7.222 | 7.259 | 7.391 | 7.248 | 7.282 | 7.388 | 7.201 | 7.479 | ||||||
MP3 | -0.393 | |||||||||||||||||
MP3=FULL | 7.700 | 7.857 | ||||||||||||||||
MP4 | 6.764 | 7.469 | ||||||||||||||||
B2PLYP | 8.166 | 8.202 | ||||||||||||||||
B2PLYP=FULLultrafine | 8.165 | 8.080 | 8.192 | 8.281 | ||||||||||||||
Configuration interaction | CID | 7.121 | 7.121 | 7.411 | 7.709 | 7.705 | ||||||||||||
CISD | 7.294 | 7.294 | 7.605 | 7.801 | 7.784 | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 7.385 | 7.385 | 7.708 | 7.901 | 7.935 | 8.058 | 7.890 | 7.922 | 8.005 | 7.878 | 8.082 | ||||||
QCISD(T) | 7.842 | |||||||||||||||||
Coupled Cluster | CCD | 6.987 | 6.987 | 7.274 | 7.633 | 7.671 | 7.788 | 7.644 | 7.677 | 7.773 | 7.614 | 7.864 | ||||||
CCSD | 7.889 | 7.910 | ||||||||||||||||
CCSD(T) | 7.827 | 7.851 | ||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
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 | 8.675 | 8.433 | 8.583 | 8.148 | 8.412 | 8.413 | 7.957 | ||
density functional | B3LYP | 8.910 | 8.871 | 8.859 | 8.729 | 8.681 | 8.674 | 8.559 | ||
PBEPBE | 8.446 | |||||||||
Moller Plesset perturbation | MP2 | 6.665 | 7.278 | 6.717 | 7.295 | 6.577 | 6.575 | 7.533 |