XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for NaBr (Sodium Bromide)
Experimental Ionization Energy is 8.3 ± 0.1 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 | 8.512 |
---|---|---|
G3B3 | 8.623 | |
G4 | 8.613 | |
CBS-Q | 8.501 |
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 | 3.760 | 7.091 | 7.283 | 7.465 | 7.411 | 7.411 | 7.520 | 7.456 | 7.456 | 7.387 | 7.399 | 7.395 | 7.460 | 7.400 | 7.399 | ||
density functional | LSDA | 5.896 | 1.972 | 9.275 | 9.368 | 9.368 | 9.368 | 9.489 | 9.489 | 9.395 | 9.457 | 9.462 | ||||||
BLYP | 4.881 | 8.116 | 8.356 | 8.424 | 8.415 | 8.415 | 8.561 | 8.535 | 8.535 | 8.438 | 8.509 | |||||||
B1B95 | 4.662 | 8.453 | 8.555 | 8.420 | ||||||||||||||
B3LYP | 5.077 | 8.503 | 8.580 | 8.577 | 8.577 | 8.709 | 8.677 | 8.677 | 8.593 | 8.640 | 8.572 | 8.648 | 8.674 | 8.664 | ||||
B3LYPultrafine | 8.664 | |||||||||||||||||
B3PW91 | 5.130 | 8.201 | 8.454 | 8.564 | 8.558 | 8.558 | 8.662 | 8.629 | 8.629 | 8.561 | 8.591 | |||||||
mPW1PW91 | 5.102 | 8.211 | 8.456 | 8.554 | 8.547 | 8.547 | 8.653 | 8.610 | 8.610 | 8.545 | 8.572 | |||||||
M06-2X | 8.394 | 8.574 | 8.609 | |||||||||||||||
PBEPBE | 5.081 | 8.235 | 8.468 | 8.559 | 8.546 | 8.546 | 8.670 | 8.641 | 8.641 | 8.554 | 8.607 | |||||||
PBE1PBE | 8.534 | |||||||||||||||||
HSEh1PBE | 8.209 | 8.532 | 8.642 | 8.571 | ||||||||||||||
TPSSh | 8.534 | 8.636 | 8.533 | 8.565 | ||||||||||||||
wB97X-D | 8.310 | 8.434 | 8.551 | 8.482 | 8.432 | 8.551 | 8.450 | 8.458 | ||||||||||
B97D3 | 8.069 | 8.399 | 8.529 | 8.492 | 8.497 | 8.450 | 8.462 | 8.475 | 8.476 | |||||||||
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 | 3.819 | 7.418 | 8.044 | 7.806 | 8.195 | 8.195 | 8.321 | 8.186 | 8.186 | 8.334 | 8.164 | 8.138 | 8.355 | ||||
MP2=FULL | 3.850 | 7.417 | 8.055 | 7.803 | 8.229 | 8.229 | 8.354 | 8.241 | 8.241 | 8.410 | ||||||||
MP3 | 8.133 | |||||||||||||||||
MP3=FULL | 8.150 | 8.275 | ||||||||||||||||
MP4 | 7.451 | 8.115 | 8.119 | |||||||||||||||
B2PLYP | 8.396 | 8.514 | ||||||||||||||||
B2PLYP=FULLultrafine | 8.407 | 8.375 | 8.528 | 8.563 | ||||||||||||||
Configuration interaction | CID | 7.411 | 8.038 | |||||||||||||||
CISD | 7.428 | 8.032 | ||||||||||||||||
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 | 7.449 | 7.840 | 8.090 | 8.090 | 8.215 | 8.083 | 8.083 | 8.220 | 8.017 | 8.287 | |||||||
QCISD(T) | 8.105 | |||||||||||||||||
Coupled Cluster | CCD | 7.426 | 7.822 | 8.094 | 8.094 | 8.219 | 8.084 | 8.084 | 8.227 | 8.020 | 8.296 | |||||||
CCSD | 8.089 | |||||||||||||||||
CCSD(T) | 8.034 | 8.346 | 8.268 | 8.412 | ||||||||||||||
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 | 7.270 | 7.332 | 7.284 | 7.404 | 7.416 | ||||
density functional | B3LYP | 8.329 | 8.374 | 8.291 | 8.580 | 8.668 | ||||
PBEPBE | 8.626 | |||||||||
Moller Plesset perturbation | MP2 | 7.629 | 7.686 | 7.600 | 7.762 | 8.441 |