Statements (30)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
density functional
|
| gptkbp:basisFor |
many quantum chemistry calculations
|
| gptkbp:category |
gptkb:density_functional_theory
|
| gptkbp:citation |
thousands of scientific papers
|
| gptkbp:combines |
Becke exchange functional
Hartree-Fock exchange Lee-Yang-Parr correlation functional |
| gptkbp:developedBy |
gptkb:Weitao_Yang
gptkb:Robert_G._Parr Axel D. Becke Chengteh Lee |
| gptkbp:fullName |
Becke, 3-parameter, Lee-Yang-Parr
|
| https://www.w3.org/2000/01/rdf-schema#label |
B3LYP
|
| gptkbp:implementedIn |
gptkb:Gaussian_software
NWChem software ORCA software Q-Chem software |
| gptkbp:introducedIn |
1993
|
| gptkbp:limitation |
may not be suitable for transition metal complexes
may not accurately describe dispersion interactions |
| gptkbp:parameter |
3
|
| gptkbp:popularFor |
DFT calculations
|
| gptkbp:relatedTo |
gptkb:Kohn-Sham_equations
gptkb:DFT |
| gptkbp:type |
hybrid functional
|
| gptkbp:usedFor |
molecular electronic structure
quantum chemistry calculations |
| gptkbp:usedIn |
computational chemistry
|
| gptkbp:bfsParent |
gptkb:Density_Functional_Theory
|
| gptkbp:bfsLayer |
7
|