Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F12%3A33142584" target="_blank" >RIV/61989592:15310/12:33142584 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/12:00384991
Result on the web
<a href="http://dx.doi.org/10.1021/ct300647k" target="_blank" >http://dx.doi.org/10.1021/ct300647k</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct300647k" target="_blank" >10.1021/ct300647k</a>

Result language
angličtina
Original language name
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
Original language description
We present a set of 40 noncovalent complexes of organic halides, halohydrides, and halogen molecules where the halogens participate in a variety of interaction types. The set, named X40, covers electrostatic interactions, London dispersion, hydrogen bonds, halogen bonding, halogen?pi interactions, and stacking of halogenated aromatic molecules. Interaction energies at equilibrium geometries were calculated using a composite CCSD(T)/CBS scheme where the CCSD(T) contribution is calculated using triple-zeta basis sets with diffuse functions on all atoms but hydrogen. For each complex, we also provide 10 points along the dissociation curve calculated at the CCSD(T)/CBS level. We use this accurate reference to assess the accuracy of selected post-HF methods.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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