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  • The structure of the phenol dimer and phenol...methanol complexes was determined by gradient optimisation using the Hartree-Fock (HF), MP2, DFT and RI-DFT-D methods. The following conclusions were made: 1) HF and DFT methods fail to predict cluster geometries; 2) MP2 procedure provides wrong geometries, only with small AO basis set, due to the compensation of errors, the geometries can be reliable; 3) the RI-DFT-D procedure covering the dispersion energy provides excellent geometries; 4) the stated results are valid for any molecular cluster, but the aromatic complexes are the most sensitive.
  • The structure of the phenol dimer and phenol...methanol complexes was determined by gradient optimisation using the Hartree-Fock (HF), MP2, DFT and RI-DFT-D methods. The following conclusions were made: 1) HF and DFT methods fail to predict cluster geometries; 2) MP2 procedure provides wrong geometries, only with small AO basis set, due to the compensation of errors, the geometries can be reliable; 3) the RI-DFT-D procedure covering the dispersion energy provides excellent geometries; 4) the stated results are valid for any molecular cluster, but the aromatic complexes are the most sensitive. (en)
  • Za použití různých metod teoretické chemie (HF, MP2, DFT, RI-DFT-D) byly gradientovou optimalizací určeny struktury dimer fenolu a komplexu fenol...metanol. Byly učiněny tyto závěry: 1) Metody HF a DFT selhávají při určení struktury molekulových klastrů; 2) MP2 metoda poskytuje špatné geometrie. Pouze při použití malé báze AO jsou díky kompenzaci chyb geometrie věrohodné; 3) metoda RI-DFT-D zahrnující disperzní energii poskytuje excelentní geometrie; 4) tyto závěry jsou platné pro všechny molekulové klastry, ale u aromatických komplexů se projeví více. (cs)
Title
  • Accurate theoretical determination of the structure of aromatic complexes is complicated: the phenol dimer and phenol...methanol cases
  • Přesné teoretické určení struktury aromatických komplexů je komplikované: případ dimeru fenolu a komplexu fenol...metanol (cs)
  • Accurate theoretical determination of the structure of aromatic complexes is complicated: the phenol dimer and phenol...methanol cases (en)
skos:prefLabel
  • Accurate theoretical determination of the structure of aromatic complexes is complicated: the phenol dimer and phenol...methanol cases
  • Přesné teoretické určení struktury aromatických komplexů je komplikované: případ dimeru fenolu a komplexu fenol...metanol (cs)
  • Accurate theoretical determination of the structure of aromatic complexes is complicated: the phenol dimer and phenol...methanol cases (en)
skos:notation
  • RIV/61388963:_____/07:00090291!RIV08-AV0-61388963
http://linked.open.../vavai/riv/strany
  • 5851;5854
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(IAA400550510), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika
  • 26
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
  • 408403
http://linked.open...ai/riv/idVysledku
  • RIV/61388963:_____/07:00090291
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • phenol dimer; dispersion energy; molecular cluster (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [66E0A9386028]
http://linked.open...i/riv/nazevZdroje
  • Journal of Physical Chemistry A
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
  • 111
http://linked.open...iv/tvurceVysledku
  • Hobza, Pavel
  • Kolář, Michal
http://linked.open...n/vavai/riv/zamer
issn
  • 1089-5639
number of pages
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