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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/7507

Title: Is there a satisfactory description of the molecular structure of Roesky's ketone?
Authors: Tersago, Karla
Oláh, Julianna
MARTIN, Jan
Veszprémi, Tamás
van Alsenoy, Christian
Blockhuys, Frank
Issue Date: 2005
Publisher: ELSEVIER SCIENCE BV
Citation: Chemical physics letters, 413(4-6). p. 440-444
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.
URI: http://hdl.handle.net/1942/7507
DOI: 10.1016/j.cplett.2005.08.017
ISI #: 000232094200036
ISSN: 0009-2614
Category: A1
Type: Journal Contribution
Appears in Collections: Research publications

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