Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F16%3A00460451" target="_blank" >RIV/61388963:_____/16:00460451 - isvavai.cz</a>

Alternative codes found

RIV/61989592:15310/16:33161500

Result on the web

<a href="http://dx.doi.org/10.1021/acs.chemrev.5b00526" target="_blank" >http://dx.doi.org/10.1021/acs.chemrev.5b00526</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.chemrev.5b00526" target="_blank" >10.1021/acs.chemrev.5b00526</a>

Result language

angličtina

Original language name

Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications

Original language description

Data sets of benchmark interaction energies in noncovalent complexes are an important tool for quantifying the accuracy of computational methods used in this field, as well as for the development of new Computational approaches. This review is intended as a guide to conscious use of these data sets. We discuss their construction and accuracy, list the data sets available in the literature, and demonstrate their application to validation and parametrization of quaritum-mechanical computational methods. In practical model systems, the benchmark interaction energies are usually obtained using composite CCSD(T)/CBS schemes. To use these results as a benchmark, their accuracy should be estimated first. We analyze the errors of this methodology with respect to both the approximations involved and the basis set size. We list the most prominent data Sets covering various aspects of the field, from general ones to sets focusing on specific types of interactions or systems. The benchmark data are then used to validate more efficient computational approaches, including those based on explicitly correlated methods. Special attention is paid to the transition to large systems, where accurate benchmarking is difficult or impossible, and to the importance of nonequilibrium geometries in parametrization of more approximate methods.

Czech name

—

Czech description

—

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

—

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

2016

Confidentiality

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

Name of the periodical

Chemical Reviews

ISSN

0009-2665

e-ISSN

—

Volume of the periodical

116

Issue of the periodical within the volume

9

Country of publishing house

US - UNITED STATES

Number of pages

34

Pages from-to

5038-5071

UT code for WoS article

000375888300006

EID of the result in the Scopus database

2-s2.0-84962478542