About: C-H stretching vibrational shift of benzene dimer: Consistency of experiment and calculation

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en) 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. (cs)
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 (en) Posun C-H vazebné frekvence dimeru benzenu: srovnání experimentu a teorie (cs)
skos:prefLabel	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 (en) Posun C-H vazebné frekvence dimeru benzenu: srovnání experimentu a teorie (cs)
skos:notation	RIV/61388963:_____/07:00092898!RIV08-AV0-61388963
http://linked.open.../vavai/riv/strany	2107;2111
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/05/0009), P(IAA400550510), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	14
http://linked.open...vai/riv/dodaniDat	2008
http://linked.open...aciTvurceVysledku	Hobza, Pavel Pitoňák, Michal
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	413176
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/07:00092898
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	benzene dimer; C-H stretching vibrational shift; ab initio calculations (en)
http://linked.open.../riv/klicoveSlovo	ab initio calculations benzene dimer C-H stretching vibrational shift
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[70006A396681]
http://linked.open...i/riv/nazevZdroje	ChemPhysChem
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Structure and dynamics of DNA nitrogeneous bases, base pairs, oligonucleotides and their complexes with water, ions and drugs Accurate calculations of stabilization energies of stacking and hydrogen bonding: nucleic acid bases and proteins
http://linked.open...UplatneniVysledku	2007
http://linked.open...v/svazekPeriodika	8
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Pitoňák, Michal Wang, W.
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	1439-4235
number of pages	5 (xsd:int)

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