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dc.creatorZarić, Milana
dc.creatorBugarski, Branko
dc.creatorKijevčanin, Mirjana
dc.date.accessioned2019-07-10T13:44:43Z
dc.date.available2019-08-02
dc.date.issued2017
dc.identifier.issn2210-271X
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/3034
dc.description.abstractBenchmarking study on eighteen methods, including MP2, B2PLYP-D3, B2PLYP-D3BJ, coB97xD, M05-D3, M06-D3, M052X-D3, M061-1F-D3, PBEO-D3, PBEO-D3BJ, B3LYP-D3, B3LYP-D3DJ, TPSS-D3, TPSS-D3BJ, BP86-D3, BP86-D3BJ, BLYP-D3, BLYP-D3BJ and ten basis sets: cc-pVDZ, cc-pVTZ, aug-cc-pVDZ, cc-pVQZ, def2-SVP, def2-TZVP, def2-TZVPP, def2-QZVP, 6-311++G" and 6-31G", for each method, have been performed, calculating interaction energies in (1) unsaturated/unsaturated systems (2-butene dimers), (2) unsaturated/saturated system (between butane and 2-butene) and (3) saturated/saturated (butane dimers). The calculated interaction energies are compared with accurate CCSD(T)/CBS energies. The data show that most levels of theory have the highest errors for systems with butane dimers, and calculated interaction energies in these systems are overestimated. The best levels, overall for all systems, are BLYP-D3BJ/clef2-QZVP and BLYP-D3BJ/cc-pVQZ with similar root mean square deviation (RMSD) values of 0.056 kcal mo1-1 and 0.060 kcalmorl compared to CCSD(T) values. The best level for (1) 2-butene dimers is B3LYP-D3BJ/aug-cc-pVDZ; for (2) interactions between 2-butene and butane is BLYP-D3BJ/def2-SVP; while for (3) butane dimers is BLYP-D3BJ/def2-QZVP. The differences in calculated energies among several methods are not high, however, it is important that most of the DFT methods overestimate interactions in butane dimers.en
dc.publisherElsevier Science Bv, Amsterdam
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172063/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/46010/RS//
dc.rightsembargoedAccess
dc.sourceComputational and Theoretical Chemistry
dc.subjectBenchmarken
dc.subjectAlkenesen
dc.subjectAlkanesen
dc.subjectDouble bonden
dc.subjectCCSD(T) calculationsen
dc.subjectDFT calculationsen
dc.titleBest methods for calculating interaction energies in 2-butene and butane systemsen
dc.typearticle
dc.rights.licenseBY-NC-ND
dcterms.abstractБугарски, Бранко; Зарић, Милана; Кијевцанин, Мирјана Љ.;
dc.citation.volume1117
dc.citation.spage150
dc.citation.epage161
dc.citation.other1117: 150-161
dc.citation.rankM23
dc.description.otherThis is peer-reviewed version of the article: [https://doi.org/10.1016/j.comptc.2017.08.001]
dc.description.other[http://cer.ihtm.bg.ac.rs/handle/123456789/2155]
dc.identifier.doi10.1016/j.comptc.2017.08.001
dc.identifier.rcubConv_3810
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/7496/06_10072019_10.1016.comptc.2017.08.001.pdf
dc.identifier.scopus2-s2.0-85027856330
dc.identifier.wos000412250300018
dc.type.versionacceptedVersion


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