Statements (24)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
density functional
|
| gptkbp:alsoKnownAs |
PBE1PBE
|
| gptkbp:application |
molecular property calculations
solid-state calculations |
| gptkbp:basedOn |
Perdew–Burke–Ernzerhof (PBE) functional
|
| gptkbp:category |
generalized gradient approximation (GGA) hybrid
|
| gptkbp:citation |
J. Chem. Phys. 110, 6158 (1999)
|
| gptkbp:combines |
100% PBE correlation
25% Hartree–Fock exchange 75% PBE exchange |
| https://www.w3.org/2000/01/rdf-schema#label |
PBE0 functional
|
| gptkbp:implementedIn |
gptkb:Gaussian_software
VASP software ORCA software |
| gptkbp:includes |
exact exchange
|
| gptkbp:proposedBy |
1999
Adamo and Barone |
| gptkbp:relatedTo |
gptkb:PBE_functional
B3LYP functional |
| gptkbp:type |
hybrid functional
|
| gptkbp:usedIn |
computational chemistry
|
| gptkbp:bfsParent |
gptkb:QM7
gptkb:Perdew–Burke–Ernzerhof_functional |
| gptkbp:bfsLayer |
7
|