XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for NaK (Sodium Potassium)
Experimental Ionization Energy is 4.41636 ± 0.00017 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 | 4.420 |
---|---|---|
G3 | 4.470 | |
G3B3 | 4.472 | |
G4 | 4.374 | |
CBS-Q | 4.199 |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -0.069 | 3.445 | 3.419 | 3.469 | 3.463 | 3.463 | 3.463 | 3.466 | 3.466 | 3.445 | 3.472 | |
density functional | LSDA | 2.437 | 5.034 | 5.034 | 5.102 | 5.100 | 5.099 | 5.099 | 5.099 | 5.090 | 5.089 | ||
BLYP | 1.701 | 4.549 | 4.538 | 4.543 | 4.546 | 4.546 | 4.547 | 4.542 | 4.542 | 4.535 | 4.534 | ||
B1B95 | 1.366 | 4.290 | 4.296 | ||||||||||
B3LYP | 1.675 | 4.590 | 4.577 | 4.596 | 4.595 | 4.595 | 4.595 | 4.586 | 4.586 | 4.579 | 4.584 | ||
B3LYPultrafine | 4.595 | ||||||||||||
B3PW91 | 1.482 | 4.341 | 4.324 | 4.376 | 4.370 | 4.370 | 4.369 | 4.360 | 4.360 | 4.351 | 4.359 | ||
mPW1PW91 | 1.414 | 4.377 | 4.358 | 4.379 | 4.373 | 4.373 | 4.372 | 4.362 | 4.362 | 4.352 | 4.361 | ||
M06-2X | 1.458 | 4.641 | 4.610 | 4.704 | 4.698 | 4.698 | 4.698 | 4.690 | 4.685 | 4.672 | 4.697 | ||
PBEPBE | 1.680 | 4.543 | 4.531 | 4.555 | 4.551 | 4.551 | 4.551 | 4.545 | 4.545 | 4.531 | 4.539 | ||
HSEh1PBE | 1.485 | 4.428 | 4.413 | 4.446 | 4.439 | 4.439 | 4.431 | 4.431 | 4.418 | 4.430 | |||
TPSSh | 4.390 | 4.389 | 4.367 | ||||||||||
wB97X-D | 4.180 | 4.280 | 4.279 | 4.282 | 4.260 | ||||||||
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 | ||
Moller Plesset perturbation | MP2 | 0.306 | 3.847 | 3.836 | 3.964 | 3.964 | 3.965 | 4.041 | 4.041 | 4.063 | |||
MP2=FULL | 0.368 | 3.813 | 3.883 | 3.840 | 3.978 | 3.978 | 3.980 | 4.072 | 4.072 | 4.107 | 3.860 | ||
MP3 | 4.095 | ||||||||||||
MP3=FULL | 4.109 | 4.110 | |||||||||||
MP4 | 4.001 | 4.151 | 4.214 | ||||||||||
Configuration interaction | CID | 4.037 | 4.072 | 4.066 | 4.127 | 3.962 | |||||||
CISD | 4.045 | 4.076 | 4.074 | 4.133 | 3.967 | ||||||||
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 | ||
Quadratic configuration interaction | QCISD | 4.045 | 4.076 | 4.076 | 4.178 | 4.178 | 4.179 | 4.221 | 4.221 | 4.246 | 4.062 | ||
QCISD(T) | 4.190 | 4.062 | |||||||||||
Coupled Cluster | CCD | 4.037 | 4.072 | 4.067 | 4.170 | 4.170 | 4.171 | 4.208 | 4.208 | 4.237 | 4.053 | ||
CCSD | 4.177 | ||||||||||||
CCSD(T) | 4.190 | 4.062 | |||||||||||
CCSD(T)=FULL | 4.203 | 4.098 | |||||||||||
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 |
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 | 3.386 | 3.432 | 3.406 | 3.487 | |||||
density functional | B3LYP | 4.186 | 4.208 | 4.432 | 4.611 | |||||
Moller Plesset perturbation | MP2 | 3.862 |