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XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for I (Iodine atom)
Experimental Ionization Energy is 10.45126 eVIonization Energies in eV
semi-empirical | PM3 |
---|
Ionization Energies in eV
3-21G | 3-21G* | 6-31G* | 6-311G* | ||
---|---|---|---|---|---|
hartree fock | HF | 9.425 | |||
ROHF | 9.429 | ||||
density functional | BLYP | 10.207 | |||
B1B95 | 8.620 | ||||
B3LYP | 10.427 | ||||
B3PW91 | 10.447 | ||||
mPW1PW91 | 10.414 | ||||
M06-2X | 10.182 | ||||
PBEPBE | 10.314 | ||||
wB97X-D | 10.455 | ||||
B97D3 | 10.308 | ||||
3-21G | 3-21G* | 6-31G* | 6-311G* | ||
Moller Plesset perturbation | MP2 | 9.574 | 10.117 | 10.117 | |
MP2=FULL | 9.569 | ||||
MP4 | 9.603 | ||||
Configuration interaction | CID | 9.601 | |||
CISD | 9.600 | ||||
3-21G | 3-21G* | 6-31G* | 6-311G* | ||
Quadratic configuration interaction | QCISD | 9.605 | |||
Coupled Cluster | CCD | 9.605 | |||
3-21G | 3-21G* | 6-31G* | 6-311G* |
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 | 9.660 | 9.660 | 9.693 | 9.756 | 9.574 | 9.551 | |||
ROHF | 9.596 | 9.573 | ||||||||
density functional | LSDA | 11.337 | 11.236 | |||||||
BLYP | 10.460 | 10.295 | ||||||||
B1B95 | 10.497 | 10.481 | ||||||||
B3LYP | 10.724 | 10.724 | 10.743 | 10.840 | 10.646 | 10.632 | ||||
B3LYPultrafine | 10.646 | 10.632 | ||||||||
B3PW91 | 10.614 | 10.594 | ||||||||
mPW1PW91 | 10.579 | 10.565 | ||||||||
M06-2X | 10.292 | 10.277 | ||||||||
PBEPBE | 10.514 | 10.506 | ||||||||
PBEPBEultrafine | 10.514 | 10.506 | ||||||||
PBE1PBE | 10.548 | 10.533 | ||||||||
HSEh1PBE | 10.577 | 10.561 | ||||||||
TPSSh | 10.555 | 10.542 | ||||||||
wB97X-D | 10.644 | 10.621 | ||||||||
B97D3 | 10.493 | 10.619 | ||||||||
Moller Plesset perturbation | MP2 | 9.777 | 9.777 | 9.801 | 9.845 | 10.362 | 10.357 | |||
MP2=FULL | 10.360 | 10.362 | ||||||||
ROMP2 | 10.355 | 10.345 | ||||||||
MP3 | 10.358 | 10.304 | ||||||||
MP3=FULL | 10.350 | 10.303 | ||||||||
MP4 | 10.384 | 10.376 | ||||||||
MP4=FULL | 10.380 | 10.379 | ||||||||
B2PLYP | 10.503 | 10.491 | ||||||||
B2PLYP=FULL | 10.502 | 10.492 | ||||||||
Configuration interaction | CID | 10.264 | 10.160 | |||||||
CISD | 10.261 | 10.159 | ||||||||
Quadratic configuration interaction | QCISD | 10.348 | 10.321 | |||||||
QCISD(T) | 10.380 | 10.359 | ||||||||
QCISD(T)=FULL | 10.374 | 10.361 | ||||||||
Coupled Cluster | CCD | 10.349 | 10.321 | |||||||
CCSD | 10.348 | 10.321 | ||||||||
CCSD=FULL | 10.340 | 10.319 | ||||||||
CCSD(T) | 10.380 | 10.359 | ||||||||
CCSD(T)=FULL | 10.374 | 10.361 |