Benchmark Data Sets of Boron Cluster Dihydrogen Bonding for the Validation of Approximate Computational Methods

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00535455" target="_blank" >RIV/61388963:_____/20:00535455 - isvavai.cz</a>

Alternative codes found

RIV/61388980:_____/20:00535455 RIV/61989592:15310/20:73603957

Result on the web

<a href="https://doi.org/10.1002/cphc.202000729" target="_blank" >https://doi.org/10.1002/cphc.202000729</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/cphc.202000729" target="_blank" >10.1002/cphc.202000729</a>

Result language

angličtina

Original language name

Benchmark Data Sets of Boron Cluster Dihydrogen Bonding for the Validation of Approximate Computational Methods

Original language description

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.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

ChemPhysChem

ISSN

1439-4235

e-ISSN

—

Volume of the periodical

21

Issue of the periodical within the volume

23

Country of publishing house

DE - GERMANY

Number of pages

6

Pages from-to

2599-2604

UT code for WoS article

000588417900001

EID of the result in the Scopus database

2-s2.0-85096680926