. "Kol\u00E1\u0159, Michal" . "Za pou\u017Eit\u00ED r\u016Fzn\u00FDch metod teoretick\u00E9 chemie (HF, MP2, DFT, RI-DFT-D) byly gradientovou optimalizac\u00ED ur\u010Deny struktury dimer fenolu a komplexu fenol...metanol. Byly u\u010Din\u011Bny tyto z\u00E1v\u011Bry: 1) Metody HF a DFT selh\u00E1vaj\u00ED p\u0159i ur\u010Den\u00ED struktury molekulov\u00FDch klastr\u016F; 2) MP2 metoda poskytuje \u0161patn\u00E9 geometrie. Pouze p\u0159i pou\u017Eit\u00ED mal\u00E9 b\u00E1ze AO jsou d\u00EDky kompenzaci chyb geometrie v\u011Brohodn\u00E9; 3) metoda RI-DFT-D zahrnuj\u00EDc\u00ED disperzn\u00ED energii poskytuje excelentn\u00ED geometrie; 4) tyto z\u00E1v\u011Bry jsou platn\u00E9 pro v\u0161echny molekulov\u00E9 klastry, ale u aromatick\u00FDch komplex\u016F se projev\u00ED v\u00EDce."@cs . "111" . "phenol dimer; dispersion energy; molecular cluster"@en . "Accurate theoretical determination of the structure of aromatic complexes is complicated: the phenol dimer and phenol...methanol cases" . . "P(IAA400550510), P(LC512), Z(AV0Z40550506)" . . . . "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." . "[66E0A9386028]" . . "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 . "Accurate theoretical determination of the structure of aromatic complexes is complicated: the phenol dimer and phenol...methanol cases" . . "P\u0159esn\u00E9 teoretick\u00E9 ur\u010Den\u00ED struktury aromatick\u00FDch komplex\u016F je komplikovan\u00E9: p\u0159\u00EDpad dimeru fenolu a komplexu fenol...metanol"@cs . "2"^^ . "26" . "2"^^ . "Journal of Physical Chemistry A" . . "P\u0159esn\u00E9 teoretick\u00E9 ur\u010Den\u00ED struktury aromatick\u00FDch komplex\u016F je komplikovan\u00E9: p\u0159\u00EDpad dimeru fenolu a komplexu fenol...metanol"@cs . "RIV/61388963:_____/07:00090291!RIV08-AV0-61388963" . . . "Accurate theoretical determination of the structure of aromatic complexes is complicated: the phenol dimer and phenol...methanol cases"@en . . . "Accurate theoretical determination of the structure of aromatic complexes is complicated: the phenol dimer and phenol...methanol cases"@en . "4"^^ . . "RIV/61388963:_____/07:00090291" . "1089-5639" . . "5851;5854" . . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . . . "Hobza, Pavel" . . "408403" .