XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for AlO (Aluminum monoxide)
Experimental Ionization Energy is 9.46 ± 0.06 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 | 9.804 |
G3 | 9.923 | |
G4 | 9.952 | |
CBS-Q | 9.759 |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 6.050 | 10.334 | 10.394 | 10.544 | 10.494 | 10.494 | 10.595 | 10.533 | 10.533 | 10.487 | 10.578 | 10.593 | 10.554 | 10.554 | 10.616 | 10.576 | 10.555 | 10.575 | |
density functional | LSDA | 6.731 | 8.671 | 10.486 | 10.799 | 10.623 | 10.623 | 10.757 | 10.651 | 10.651 | 10.591 | 10.684 | 10.672 | 10.763 | ||||||
BLYP | 6.057 | 9.881 | 9.832 | 10.124 | 9.961 | 9.961 | 10.109 | 9.985 | 9.985 | 9.939 | 10.022 | 10.017 | ||||||||
B1B95 | 6.307 | 9.996 | 10.306 | 10.055 | 10.138 | 10.266 | 10.149 | 10.149 | 10.110 | 10.207 | 10.082 | |||||||||
B3LYP | 6.390 | 10.183 | 10.139 | 10.443 | 10.278 | 10.278 | 10.421 | 10.303 | 10.303 | 10.260 | 10.376 | 10.349 | 10.334 | 10.354 | 10.435 | 10.375 | 10.363 | |||
B3LYPultrafine | 10.278 | 10.375 | ||||||||||||||||||
B3PW91 | 6.466 | 10.210 | 10.168 | 10.483 | 10.314 | 10.314 | 10.440 | 10.327 | 10.327 | 10.290 | 10.382 | 10.352 | ||||||||
mPW1PW91 | 6.478 | 10.202 | 10.189 | 10.509 | 10.313 | 10.313 | 10.442 | 10.321 | 10.346 | 10.314 | 10.383 | 10.350 | ||||||||
M06-2X | 10.221 | 10.367 | 10.451 | |||||||||||||||||
PBEPBE | 6.193 | 10.020 | 9.972 | 10.267 | 10.093 | 10.093 | 10.227 | 10.103 | 10.103 | 10.068 | 10.158 | 10.132 | ||||||||
PBE1PBE | 10.298 | |||||||||||||||||||
HSEh1PBE | 10.192 | 10.294 | 10.425 | 10.335 | ||||||||||||||||
TPSSh | 10.217 | 10.340 | 10.188 | 10.247 | ||||||||||||||||
wB97X-D | 10.133 | 10.311 | 10.442 | 10.322 | 10.375 | 10.442 | 10.342 | 10.376 | ||||||||||||
B97D3 | 9.972 | 10.087 | 10.201 | 10.086 | 10.116 | 10.135 | 10.100 | 10.139 | 10.141 | |||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 4.916 | 8.642 | 8.580 | 9.109 | 8.782 | 8.782 | 8.992 | 8.768 | 8.768 | 8.806 | 8.851 | 8.935 | 8.884 | 8.900 | 9.046 | 8.938 | |||
MP2=FULL | 4.899 | 8.645 | 8.794 | 8.794 | 9.001 | 8.782 | 8.782 | 8.937 | 8.938 | |||||||||||
MP3 | 9.648 | |||||||||||||||||||
MP3=FULL | 9.307 | 9.841 | ||||||||||||||||||
B2PLYP | 9.801 | 9.890 | ||||||||||||||||||
B2PLYP=FULLultrafine | 9.803 | 9.854 | 9.894 | 9.949 | ||||||||||||||||
Configuration interaction | CID | 9.660 | 9.686 | |||||||||||||||||
CISD | 9.662 | |||||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 9.013 | 9.604 | 9.604 | 9.785 | 9.631 | 9.631 | 9.662 | 9.836 | |||||||||||
Coupled Cluster | CCD | 9.538 | 9.559 | 9.638 | ||||||||||||||||
CCSD | 9.757 | |||||||||||||||||||
CCSD(T) | 9.738 | |||||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 | 10.709 | 10.646 | 10.637 | 10.592 | 10.823 | 10.631 | 10.514 | ||
density functional | B3LYP | 10.535 | 10.354 | 10.471 | 10.318 | 10.539 | 10.434 | 10.336 | ||
PBEPBE | 10.130 | |||||||||
Moller Plesset perturbation | MP2 | 9.310 | 8.990 | 8.969 | 9.164 | 9.068 | 8.855 |