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