Matches in SemOpenAlex for { <https://semopenalex.org/work/W2019460963> ?p ?o ?g. }
- W2019460963 endingPage "864" @default.
- W2019460963 startingPage "859" @default.
- W2019460963 abstract "The Jahn–Teller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 4–7), bis(cyclopentadienyl)cobalt(II) (cobaltocene), a sodium cluster (Na3), a silver cluster (Ag3), the hexaflurocuprate(II) ion ([CuF6]4−), and tris(acetylacetonato)manganese(III) ([Mn(acac)3]) have been evaluated by the means of the multideterminantal density functional theory using the most common approximations, to clarify which type of exchange-correlation functional should be used in analysis of the JT effect. The results are compared with available experimental and theoretical data. The choice of the functional strongly depends on the chemical system at hand, but to obtain fast and qualitatively reliable results, the local density approximation may be taken as satisfactory, regardless of the diversity of the systems prone to a JT distortion. © 2012 Wiley Periodicals, Inc." @default.
- W2019460963 created "2016-06-24" @default.
- W2019460963 creator A5007863585 @default.
- W2019460963 creator A5062860436 @default.
- W2019460963 creator A5067476590 @default.
- W2019460963 creator A5080417329 @default.
- W2019460963 date "2012-06-22" @default.
- W2019460963 modified "2023-10-10" @default.
- W2019460963 title "The choice of the exchange-correlation functional for the determination of the jahn-teller parameters by the density functional theory" @default.
- W2019460963 cites W1485300768 @default.
- W2019460963 cites W1486563061 @default.
- W2019460963 cites W1486867791 @default.
- W2019460963 cites W1507471540 @default.
- W2019460963 cites W1621234448 @default.
- W2019460963 cites W1901202701 @default.
- W2019460963 cites W1967874577 @default.
- W2019460963 cites W1968498557 @default.
- W2019460963 cites W1969193218 @default.
- W2019460963 cites W1969492719 @default.
- W2019460963 cites W1971568859 @default.
- W2019460963 cites W1971861252 @default.
- W2019460963 cites W1974671321 @default.
- W2019460963 cites W1975707412 @default.
- W2019460963 cites W1976043803 @default.
- W2019460963 cites W1976612328 @default.
- W2019460963 cites W1976627253 @default.
- W2019460963 cites W1977488362 @default.
- W2019460963 cites W1978608443 @default.
- W2019460963 cites W1983383201 @default.
- W2019460963 cites W1985206409 @default.
- W2019460963 cites W1991015004 @default.
- W2019460963 cites W1993898990 @default.
- W2019460963 cites W1994808076 @default.
- W2019460963 cites W1995906085 @default.
- W2019460963 cites W1999736705 @default.
- W2019460963 cites W2000299352 @default.
- W2019460963 cites W2000776205 @default.
- W2019460963 cites W2005260844 @default.
- W2019460963 cites W2009974144 @default.
- W2019460963 cites W2020020501 @default.
- W2019460963 cites W2022522488 @default.
- W2019460963 cites W2023210050 @default.
- W2019460963 cites W2023271753 @default.
- W2019460963 cites W2024504972 @default.
- W2019460963 cites W2028054907 @default.
- W2019460963 cites W2028621309 @default.
- W2019460963 cites W2030687437 @default.
- W2019460963 cites W2033356918 @default.
- W2019460963 cites W2036645369 @default.
- W2019460963 cites W2038533471 @default.
- W2019460963 cites W2042035537 @default.
- W2019460963 cites W2045586496 @default.
- W2019460963 cites W2051731568 @default.
- W2019460963 cites W2058264039 @default.
- W2019460963 cites W2062040011 @default.
- W2019460963 cites W2062249242 @default.
- W2019460963 cites W2064395562 @default.
- W2019460963 cites W2066746249 @default.
- W2019460963 cites W2075938678 @default.
- W2019460963 cites W2077420504 @default.
- W2019460963 cites W2081008951 @default.
- W2019460963 cites W2084897153 @default.
- W2019460963 cites W2085148938 @default.
- W2019460963 cites W2086957099 @default.
- W2019460963 cites W2089889238 @default.
- W2019460963 cites W2091849925 @default.
- W2019460963 cites W2091954088 @default.
- W2019460963 cites W2094732274 @default.
- W2019460963 cites W2104284828 @default.
- W2019460963 cites W2109103529 @default.
- W2019460963 cites W2132521618 @default.
- W2019460963 cites W2140414386 @default.
- W2019460963 cites W2143981217 @default.
- W2019460963 cites W2146406469 @default.
- W2019460963 cites W2148284063 @default.
- W2019460963 cites W2150345533 @default.
- W2019460963 cites W2151995023 @default.
- W2019460963 cites W2327127346 @default.
- W2019460963 cites W2484550905 @default.
- W2019460963 cites W2915440549 @default.
- W2019460963 cites W2950557339 @default.
- W2019460963 cites W2951197680 @default.
- W2019460963 cites W3206606417 @default.
- W2019460963 cites W4256260662 @default.
- W2019460963 cites W4300816443 @default.
- W2019460963 cites W62312104 @default.
- W2019460963 cites W636726124 @default.
- W2019460963 doi "https://doi.org/10.1002/qua.24245" @default.
- W2019460963 hasPublicationYear "2012" @default.
- W2019460963 type Work @default.
- W2019460963 sameAs 2019460963 @default.
- W2019460963 citedByCount "11" @default.
- W2019460963 countsByYear W20194609632013 @default.
- W2019460963 countsByYear W20194609632014 @default.
- W2019460963 countsByYear W20194609632015 @default.
- W2019460963 countsByYear W20194609632016 @default.
- W2019460963 countsByYear W20194609632017 @default.
- W2019460963 countsByYear W20194609632020 @default.