dc.contributor.author |
Akhmetova, Nuriya
|
|
dc.contributor.author |
Kaliyeva, Laura
|
|
dc.contributor.author |
O'Reilly, Robert J.
|
|
dc.creator |
Nuriya, Akhmetova |
|
dc.date.accessioned |
2017-12-14T04:26:24Z |
|
dc.date.available |
2017-12-14T04:26:24Z |
|
dc.date.issued |
2016-11-01 |
|
dc.identifier |
DOI:10.1016/j.cdc.2016.10.003 |
|
dc.identifier.citation |
Nuriya Akhmetova, Laura Kaliyeva, Robert J. O'Reilly, Assessment of quantum chemical methods for the calculation of homolytic N–F bond dissociation energies, In Chemical Data Collections, Volumes 5–6, 2016, Pages 28-35 |
en_US |
dc.identifier.issn |
24058300 |
|
dc.identifier.uri |
https://www.sciencedirect.com/science/article/pii/S2405830016300428 |
|
dc.identifier.uri |
http://nur.nu.edu.kz/handle/123456789/2884 |
|
dc.description.abstract |
Abstract In this article, the performance of a wide range of conventional and double-hybrid DFT methods (in conjunction with Dunning basis sets of double-, triple- and quadruple-zeta quality), as well as a number of Gaussian-n thermochemical protocols are assessed for their ability to compute accurate homolytic N–F bond dissociation energies (BDEs). Their performance is evaluated against a previously reported set of 31 highly accurate gas-phase N–F BDEs obtained using the benchmark-quality W2w thermochemical protocol (See: R.J. O'Reilly, A. Karton, L. Radom, J. Phys. Chem. A2011, 115, 5496.). Out of all of the DFT/basis set combinations investigated, ωB97 and M06-2X (in conjunction with the aug'-cc-pVDZ basis set) offer the lowest mean absolute deviations (MADs= 2.4 and 2.7kJ mol–1, respectively). Of the Gaussian-n procedures, G3X offers the best performance (MAD= 1.4kJ mol–1), whilst the significantly more economical G3X(MP2)-RAD method also offers excellent performance (MAD= 1.8kJ mol–1). |
en_US |
dc.language.iso |
en |
en_US |
dc.publisher |
Chemical Data Collections |
en_US |
dc.relation.ispartof |
Chemical Data Collections |
|
dc.subject |
N-fluoro |
en_US |
dc.subject |
Homolytic cleavage |
en_US |
dc.subject |
Bond dissociation energy |
en_US |
dc.subject |
DFT |
en_US |
dc.subject |
Gaussian-n |
en_US |
dc.title |
Assessment of quantum chemical methods for the calculation of homolytic N–F bond dissociation energies |
en_US |
dc.type |
Article |
en_US |
dc.rights.license |
© 2016 Elsevier B.V. All rights reserved. |
|
elsevier.identifier.doi |
10.1016/j.cdc.2016.10.003 |
|
elsevier.identifier.eid |
1-s2.0-S2405830016300428 |
|
elsevier.identifier.pii |
S2405-8300(16)30042-8 |
|
elsevier.identifier.scopusid |
85016122379 |
|
elsevier.volume |
5–6 |
|
elsevier.coverdate |
2016-11-01 |
|
elsevier.coverdisplaydate |
November 2016 |
|
elsevier.startingpage |
28 |
|
elsevier.endingpage |
35 |
|
elsevier.openaccess |
0 |
|
elsevier.openaccessarticle |
false |
|
elsevier.openarchivearticle |
false |
|
elsevier.teaser |
In this article, the performance of a wide range of conventional and double-hybrid DFT methods (in conjunction with Dunning basis sets of double-, triple- and quadruple-zeta quality), as well as a number... |
|
elsevier.aggregationtype |
Journal |
|
workflow.import.source |
science |
|