About: The X3LYP extended density functional accuratelydescribes H-bonding but fails completely for stacking     Goto   Sponge   NotDistinct   Permalink

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  • Performance of recently developed X3LYP density functional was tested on H-bonded and stacked pairs of nucleic acid bases. Obtained results were compared to accurate interaction energies and it was clearly shown that it fails completely for desciption of stacking interaction.
  • Performance of recently developed X3LYP density functional was tested on H-bonded and stacked pairs of nucleic acid bases. Obtained results were compared to accurate interaction energies and it was clearly shown that it fails completely for desciption of stacking interaction. (en)
  • Výkonnost X3LYP funkcionálu byla testována na vodíkově vázaných a %22stackových%22 párech bazí nukleových kyselin. Ze srovnání výsledků s přesnými iterakčními energiemi vyplývá, že X3LYP systematicky selhává při popisu %22stackové%22 interakce. (cs)
Title
  • The X3LYP extended density functional accuratelydescribes H-bonding but fails completely for stacking
  • X3LYP funkcionál poskytuje přesný popis vodíkové vazby, ale selhává při popisu %22stackové%22 interakce (cs)
  • The X3LYP extended density functional accuratelydescribes H-bonding but fails completely for stacking (en)
skos:prefLabel
  • The X3LYP extended density functional accuratelydescribes H-bonding but fails completely for stacking
  • X3LYP funkcionál poskytuje přesný popis vodíkové vazby, ale selhává při popisu %22stackové%22 interakce (cs)
  • The X3LYP extended density functional accuratelydescribes H-bonding but fails completely for stacking (en)
skos:notation
  • RIV/61388963:_____/05:00021241!RIV06-MSM-61388963
http://linked.open.../vavai/riv/strany
  • 1624;1626
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA203/05/0009), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika
  • -
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
  • 551603
http://linked.open...ai/riv/idVysledku
  • RIV/61388963:_____/05:00021241
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • DFT; stacking; international energy (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV
  • [4728AE0B126E]
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
  • 7
http://linked.open...iv/tvurceVysledku
  • Hobza, Pavel
  • Černý, Jiří
http://linked.open...n/vavai/riv/zamer
issn
  • 1463-9076
number of pages
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