About: Stabilisation energy of C6H6 ... C6X6 (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels     Goto   Sponge   NotDistinct   Permalink

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Description
  • Stabilisation energies of stacked structures of C6H6...C6X6 (X = F, Cl, Br, I, CN) complexes were determined at the CCSD(T) complete basis set limit level. They are considerably larger than those calculated previously. Pseudopotential based calculations show, that due to relativistic effects hexaiodobenzene is less stable than hexabromobenzene. The SAPT decomposition of interaction energy into its components shows, that dispersion is the main stabilizing contribution.
  • Stabilisation energies of stacked structures of C6H6...C6X6 (X = F, Cl, Br, I, CN) complexes were determined at the CCSD(T) complete basis set limit level. They are considerably larger than those calculated previously. Pseudopotential based calculations show, that due to relativistic effects hexaiodobenzene is less stable than hexabromobenzene. The SAPT decomposition of interaction energy into its components shows, that dispersion is the main stabilizing contribution. (en)
  • Metodami MP2 a CCSD(T) byly vypočteny limity stabilizační energie v úplné bázi pro komplexy C6H6...C6X6 (X = F, Cl, Br, I, CN). Ty jsou daleko větší, než dosud publikované vypočtené hodnoty. Výpočty s pseudopotenciály ukazují, že díky relativistickým efektům je stabilizační energie hexaiodobenzenu menší, než u hexabromobenzenu. Byla provedena též dekompozice interakční energie na jednotlivé složky metodou SAPT. Hlavním příspěvkem ke stabilizaci komplexů je podle SAPT výpočtu disperzní energie. (cs)
Title
  • Stabilisation energy of C6H6 ... C6X6 (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels
  • Stabilisation energy of C6H6 ... C6X6 (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels (en)
  • Stabilizační energie komplexů C6H6...C6X6 (X = F, Cl, Br, I, CN): výpočty s úplnou bázovou limitou na úrovních MP2 a CCSD(T) (cs)
skos:prefLabel
  • Stabilisation energy of C6H6 ... C6X6 (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels
  • Stabilisation energy of C6H6 ... C6X6 (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels (en)
  • Stabilizační energie komplexů C6H6...C6X6 (X = F, Cl, Br, I, CN): výpočty s úplnou bázovou limitou na úrovních MP2 a CCSD(T) (cs)
skos:notation
  • RIV/61388963:_____/07:00081641!RIV07-AV0-61388963
http://linked.open.../vavai/riv/strany
  • 755;760
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA203/05/0009), P(LC512), Z(AV0Z40550506), Z(MSM6198959216)
http://linked.open...iv/cisloPeriodika
  • 6
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 451986
http://linked.open...ai/riv/idVysledku
  • RIV/61388963:_____/07:00081641
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • dispersion interaction; benzene dimer; interaction energy decomposition (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV
  • [7B7081EF012B]
http://linked.open...i/riv/nazevZdroje
  • Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 9
http://linked.open...iv/tvurceVysledku
  • Hobza, Pavel
  • Jurečka, P.
  • Pluháčková, Kristýna
http://linked.open...n/vavai/riv/zamer
issn
  • 1463-9076
number of pages
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