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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F07%3A00092898%21RIV08-AV0-61388963
rdf:type
n14:Vysledek skos:Concept
dcterms:description
Three low-energy structures of the benzene dimer are investigated by several theoretical procedures (RI-MP2, CCSD(T), RI-DFT-D, DFT/BH&H), covering London dispersion energy. The RI-DFT-D and CCSD(T) calculations are used to verify the DFT/BH&H dimer characteristics, as only at this level can anharmonic calculations be performed. Three low-energy structures of the benzene dimer are investigated by several theoretical procedures (RI-MP2, CCSD(T), RI-DFT-D, DFT/BH&H), covering London dispersion energy. The RI-DFT-D and CCSD(T) calculations are used to verify the DFT/BH&H dimer characteristics, as only at this level can anharmonic calculations be performed. Tři energeticky nejnižší struktury dimeru benzénu byly studovány na různých úrovních teorie (RI-MP2, CCSD(T), RI-DFT-D, DFT/BH&H), jež zahrnují Londonovu disperzní energii. RI-DFT-D a CCSD(T) jsou použity pro verifikaci DFT/BH&H výpočtů, protože pouze na této úrovni lze provést anharmonické výpočty vibračních frekvencí.
dcterms:title
C-H stretching vibrational shift of benzene dimer: Consistency of experiment and calculation C-H stretching vibrational shift of benzene dimer: Consistency of experiment and calculation Posun C-H vazebné frekvence dimeru benzenu: srovnání experimentu a teorie
skos:prefLabel
Posun C-H vazebné frekvence dimeru benzenu: srovnání experimentu a teorie C-H stretching vibrational shift of benzene dimer: Consistency of experiment and calculation C-H stretching vibrational shift of benzene dimer: Consistency of experiment and calculation
skos:notation
RIV/61388963:_____/07:00092898!RIV08-AV0-61388963
n4:strany
2107;2111
n4:aktivita
n9:P n9:Z
n4:aktivity
P(GA203/05/0009), P(IAA400550510), P(LC512), Z(AV0Z40550506)
n4:cisloPeriodika
14
n4:dodaniDat
n15:2008
n4:domaciTvurceVysledku
n8:2932016 n8:7342209
n4:druhVysledku
n18:J
n4:duvernostUdaju
n10:S
n4:entitaPredkladatele
n13:predkladatel
n4:idSjednocenehoVysledku
413176
n4:idVysledku
RIV/61388963:_____/07:00092898
n4:jazykVysledku
n16:eng
n4:klicovaSlova
benzene dimer; C-H stretching vibrational shift; ab initio calculations
n4:klicoveSlovo
n5:ab%20initio%20calculations n5:C-H%20stretching%20vibrational%20shift n5:benzene%20dimer
n4:kodStatuVydavatele
DE - Spolková republika Německo
n4:kontrolniKodProRIV
[70006A396681]
n4:nazevZdroje
ChemPhysChem
n4:obor
n12:CF
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
3
n4:projekt
n7:IAA400550510 n7:GA203%2F05%2F0009 n7:LC512
n4:rokUplatneniVysledku
n15:2007
n4:svazekPeriodika
8
n4:tvurceVysledku
Pitoňák, Michal Hobza, Pavel Wang, W.
n4:zamer
n17:AV0Z40550506
s:issn
1439-4235
s:numberOfPages
5