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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 | Source: | 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. | Document URI: | http://hdl.handle.net/1942/7507 | ISSN: | 0009-2614 | e-ISSN: | 1873-4448 | DOI: | 10.1016/j.cplett.2005.08.017 | ISI #: | 000232094200036 | Category: | A1 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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