Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/7507
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dc.contributor.authorTersago, Karla-
dc.contributor.authorOláh, Julianna-
dc.contributor.authorMARTIN, Jan-
dc.contributor.authorVeszprémi, Tamás-
dc.contributor.authorvan Alsenoy, Christian-
dc.contributor.authorBlockhuys, Frank-
dc.date.accessioned2007-12-20T16:16:48Z-
dc.date.available2007-12-20T16:16:48Z-
dc.date.issued2005-
dc.identifier.citationChemical physics letters, 413(4-6). p. 440-444-
dc.identifier.issn0009-2614-
dc.identifier.urihttp://hdl.handle.net/1942/7507-
dc.description.abstractBy means of a number of computationally more advanced methods the search for an acceptable overall calculated gas-phase geometry of Roesky's ketone (5-oxo-1,3,2,4-dithiadiazole) is continued. The results of CCSD, QCISD and MP4(SDQ) calculations are compared with the results of different CASSCF and DFT calculations. The results obtained with the wave-function-based methods are better than those generated by a large number of different DFT functionals, especially for the description of the carbon-sulfur bond. However, even at the CCSD and QCISD levels of theory no convergence is achieved: upon increasing the level of theory from CCSD to CCSD(T) the quality of the description actually becomes worse.-
dc.language.isoen-
dc.publisherELSEVIER SCIENCE BV-
dc.titleIs there a satisfactory description of the molecular structure of Roesky's ketone?-
dc.typeJournal Contribution-
dc.identifier.epage444-
dc.identifier.issue4-6-
dc.identifier.spage440-
dc.identifier.volume413-
local.bibliographicCitation.jcatA1-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.bibliographicCitation.oldjcatA1-
dc.identifier.doi10.1016/j.cplett.2005.08.017-
dc.identifier.isi000232094200036-
item.accessRightsClosed Access-
item.fullcitationTersago, Karla; Oláh, Julianna; MARTIN, Jan; Veszprémi, Tamás; van Alsenoy, Christian & Blockhuys, Frank (2005) Is there a satisfactory description of the molecular structure of Roesky's ketone?. In: Chemical physics letters, 413(4-6). p. 440-444.-
item.fulltextNo Fulltext-
crisitem.journal.issn0009-2614-
crisitem.journal.eissn1873-4448-
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