About: CCSDT and CCSD(T) Calculations on Model H-Bonded and Stacked Complexes     Goto   Sponge   NotDistinct   Permalink

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Description
  • CCSDT a CCSD(T) interakční energie byly vypočteny pro modelové planární vodíkově vázané komplexy (formamide...formamide, formamidine...formamidine) a stackované komplexy (ethylene...ethylene, formaldehyde...formaldehyde). Byly použity různé báze 6-31G* až aug-cc-pVDZ. Rozdíly mezi interakčními energiemi CCSDT a CCSD(T) byly malé a staly se aznedbatelné při použití bází aug-cc-pVDZ (či aug-cc-pVDZ/c-pVDZ). Tento výsledek silně podporuje používání metody CCSD(T) pro výpočty stabilizačních energií rozsáhlejších komplexů. (cs)
  • The CCSD(T) and CCSDT interaction energies were determined for model planar H-bonded complexes (formamide... form-formamide, formamidine... formamidine) and stacked complexes (ethylene... ethylene, formaldehyde... formaldehyde). Various basis sets from the 6-31G*(0.25) to aug-cc-pVDZ were used. Difference between CCSD(T) and CCSDT interaction energies were small and become negligible (bellow 0.1 kcal/mol) if the aug-cc-pVDZ (or aug-cc-pVDZ/cc-pVDZ) basis set was applied. This result strongly supports the use of the CCSD(T) method for determination of true stabilization energies of extended complexes.
  • The CCSD(T) and CCSDT interaction energies were determined for model planar H-bonded complexes (formamide... form-formamide, formamidine... formamidine) and stacked complexes (ethylene... ethylene, formaldehyde... formaldehyde). Various basis sets from the 6-31G*(0.25) to aug-cc-pVDZ were used. Difference between CCSD(T) and CCSDT interaction energies were small and become negligible (bellow 0.1 kcal/mol) if the aug-cc-pVDZ (or aug-cc-pVDZ/cc-pVDZ) basis set was applied. This result strongly supports the use of the CCSD(T) method for determination of true stabilization energies of extended complexes. (en)
Title
  • CCSDT and CCSD(T) Calculations on Model H-Bonded and Stacked Complexes
  • CCSDT and CCSD(T) Calculations on Model H-Bonded and Stacked Complexes (en)
  • CCSDT a CCSD(T) výpočty modelových vodíkově vázaných a stacked komplexů (cs)
skos:prefLabel
  • CCSDT and CCSD(T) Calculations on Model H-Bonded and Stacked Complexes
  • CCSDT and CCSD(T) Calculations on Model H-Bonded and Stacked Complexes (en)
  • CCSDT a CCSD(T) výpočty modelových vodíkově vázaných a stacked komplexů (cs)
skos:notation
  • RIV/61388955:_____/04:00101121!RIV/2005/AV0/A54005/N
http://linked.open.../vavai/riv/strany
  • 496;499
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(LN00A032), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika
  • 4/6
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
  • 556949
http://linked.open...ai/riv/idVysledku
  • RIV/61388955:_____/04:00101121
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • basic-set calculations; energies; MP2 (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [490C4398BC97]
http://linked.open...i/riv/nazevZdroje
  • Chemical Physics Letters
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
  • 390
http://linked.open...iv/tvurceVysledku
  • Hobza, Pavel
  • Pittner, Jiří
http://linked.open...n/vavai/riv/zamer
issn
  • 0009-2614
number of pages
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