About: The UCCSD(T)/CBS description of the C2h symmetric, negatively charged dimer of SF2./sub

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Potential energy of the C2h symmetric, negatively charged dimer of sulfur difluoride were obtained by varying the distance between monomers in the 2.15 - 7.75 A° range and computing the UMP2, UCCSD and UCCSD(T) interaction energies extrapolated to the CBS limit. Importantly, the UMP2 data were found to lie closer to the benchmark UCCSD(T) results than their UCCSD counterparts. The values presented here provide a firm basis for an assessment of the performance of less demanding methods when applied to open-shell systems. Potential energy of the C2h symmetric, negatively charged dimer of sulfur difluoride were obtained by varying the distance between monomers in the 2.15 - 7.75 A° range and computing the UMP2, UCCSD and UCCSD(T) interaction energies extrapolated to the CBS limit. Importantly, the UMP2 data were found to lie closer to the benchmark UCCSD(T) results than their UCCSD counterparts. The values presented here provide a firm basis for an assessment of the performance of less demanding methods when applied to open-shell systems. (en) Na základě výpočtů interakčních energií metodami UMP2, UCCSD a UCCSD(T) a extrapolací výsledků k limitě v nekonečné bázi byly získány křivky potenciální energie C2h symetrického, záporně nabitého dimeru SF2 v rozsahu vzdáleností mezi monomery od 2,15 do 7,75 A°. Získané hodnoty slouží pro určení spolehlivosti méně náročných metod studia systémů s otevřenou elektronovou slupkou. (cs)
Title	The UCCSD(T)/CBS description of the C2h symmetric, negatively charged dimer of SF2./sub Popis C2h symetrického, záporně nabitého dimeru SF2 metodou UCCSD(T)/CBS (cs) The UCCSD(T)/CBS description of the C2h symmetric, negatively charged dimer of SF2./sub (en)
skos:prefLabel	The UCCSD(T)/CBS description of the C2h symmetric, negatively charged dimer of SF2./sub Popis C2h symetrického, záporně nabitého dimeru SF2 metodou UCCSD(T)/CBS (cs) The UCCSD(T)/CBS description of the C2h symmetric, negatively charged dimer of SF2./sub (en)
skos:notation	RIV/61389013:_____/07:00306882!RIV08-AV0-61389013
http://linked.open.../vavai/riv/strany	1174;1177
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(KJB400500602), Z(AV0Z40500505)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2008
http://linked.open...aciTvurceVysledku	Czernek, Jiří
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav makromolekulární chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	456229
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/07:00306882
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Ab initio; electron correlation; UCCSD(T) (en)
http://linked.open.../riv/klicoveSlovo	electron correlation Ab initio UCCSD(T)
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[EA5C1D94D5F1]
http://linked.open...i/riv/nazevZdroje	AIP Conference Proceedings Series
http://linked.open...in/vavai/riv/obor	CD
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...vavai/riv/projekt	The Theory of Stability and Selectivity of Unnatural DNA Nucleobases
http://linked.open...UplatneniVysledku	2007
http://linked.open...v/svazekPeriodika	963
http://linked.open...iv/tvurceVysledku	Czernek, Jiří
http://linked.open...n/vavai/riv/zamer	Progresivní makromolekulární materiály a supramolekulární systémy: syntéza a studium vlastností, jevů a možností využití pro speciální aplikace a moderní technologie
issn	0094-243X
number of pages	4 (xsd:int)
is http://linked.open...avai/riv/vysledek of	The UCCSD(T)/CBS description of the C2h symmetric, negatively charged dimer of SF2./sub The UCCSD(T)/CBS description of the C2h symmetric, negatively charged dimer of SF2./sub The UCCSD(T)/CBS description of the C2h symmetric, negatively charged dimer of SF2./sub

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