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http://hdl.handle.net/1942/7507
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DC Field | Value | Language |
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dc.contributor.author | Tersago, Karla | - |
dc.contributor.author | Oláh, Julianna | - |
dc.contributor.author | MARTIN, Jan | - |
dc.contributor.author | Veszprémi, Tamás | - |
dc.contributor.author | van Alsenoy, Christian | - |
dc.contributor.author | Blockhuys, Frank | - |
dc.date.accessioned | 2007-12-20T16:16:48Z | - |
dc.date.available | 2007-12-20T16:16:48Z | - |
dc.date.issued | 2005 | - |
dc.identifier.citation | Chemical physics letters, 413(4-6). p. 440-444 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | http://hdl.handle.net/1942/7507 | - |
dc.description.abstract | By 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.iso | en | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.title | Is there a satisfactory description of the molecular structure of Roesky's ketone? | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 444 | - |
dc.identifier.issue | 4-6 | - |
dc.identifier.spage | 440 | - |
dc.identifier.volume | 413 | - |
local.bibliographicCitation.jcat | A1 | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
local.class | dsPublValOverrule/internal_author_not_expected | - |
dc.identifier.doi | 10.1016/j.cplett.2005.08.017 | - |
dc.identifier.isi | 000232094200036 | - |
item.fulltext | No Fulltext | - |
item.contributor | Tersago, Karla | - |
item.contributor | Oláh, Julianna | - |
item.contributor | MARTIN, Jan | - |
item.contributor | Veszprémi, Tamás | - |
item.contributor | van Alsenoy, Christian | - |
item.contributor | Blockhuys, Frank | - |
item.fullcitation | Tersago, 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.accessRights | Closed Access | - |
crisitem.journal.issn | 0009-2614 | - |
crisitem.journal.eissn | 1873-4448 | - |
Appears in Collections: | Research publications |
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