Benchmark Data Sets of Boron Cluster Dihydrogen Bonding for the Validation of Approximate Computational Methods
Status PubMed-not-MEDLINE Jazyk angličtina Země Německo Médium print-electronic
Typ dokumentu časopisecké články, práce podpořená grantem
Grantová podpora
CZ.02.1.01/0.0/0.0/16_019/0000729
ChemBioDrug
RVO 61388963
European Regional Development Fund (OP RDE)
19-17156S
Czech Science Foundation
19-13905S
Czech Science Foundation
DFG, SA 2902/2-1
German Research Foundation
e-Infrastructure CZ-LM2018140
The Ministry of Education, Youth and Sports
ChemBioDrug CZ.02.1.01/0.0/0.0/16_019/0000729
European Regional Development Fund (OP RDE)
PubMed
33179424
DOI
10.1002/cphc.202000729
Knihovny.cz E-zdroje
- Klíčová slova
- DFT-D3, carbaborane; CCSD(T), molecular mechanics, noncovalent interactions,
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
The success of approximate computational methods, such as molecular mechanics, or dispersion-corrected density functional theory, in the description of non-covalent interactions relies on accurate parameterizations. Benchmark data sets are thus required. This area is well developed for organic molecules and biomolecules but practically non-existent for boron clusters, which have been gaining in importance in modern drug as well as material design. To fill this gap, we have introduced two data sets featuring the most common non-covalent interaction of boron clusters, the dihydrogen bond, and calculated reference interaction energies at the "golden standard" CCSD(T)/CBS level. The boron clusters studied interact with formamide, methanol, water and methane at various distances and in two geometrical arrangements. The performance of the tested approximate methods is variable and recommendations for further use are given.
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Phenyl-Substituted Thiaboranes─Linked 2D and 3D Aromatics as Noncovalent Organic Framework Materials
