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Statements

Subject Item
n2:RIV%2F00216305%3A26310%2F11%3APU96407%21RIV12-MSM-26310___
rdf:type
skos:Concept n17:Vysledek
dcterms:description
To confirm the behaviour of carbenes and their precursors based on chlorides selected molecular orbitals and electrostatic potential maps were calculated. Subsequently, geometry optimization at RHF and DFT level was performed. The calculations were extended by different DFT funtionals with 6-31G(d) basis set. To confirm the behaviour of carbenes and their precursors based on chlorides selected molecular orbitals and electrostatic potential maps were calculated. Subsequently, geometry optimization at RHF and DFT level was performed. The calculations were extended by different DFT funtionals with 6-31G(d) basis set.
dcterms:title
Molecular modelling - structure and properties of (un)saturated N-heterocyclic carbenes Molecular modelling - structure and properties of (un)saturated N-heterocyclic carbenes
skos:prefLabel
Molecular modelling - structure and properties of (un)saturated N-heterocyclic carbenes Molecular modelling - structure and properties of (un)saturated N-heterocyclic carbenes
skos:notation
RIV/00216305:26310/11:PU96407!RIV12-MSM-26310___
n17:predkladatel
n18:orjk%3A26310
n3:aktivita
n6:Z
n3:aktivity
Z(MSM0021630501)
n3:dodaniDat
n10:2012
n3:domaciTvurceVysledku
n4:5757827 n4:9608486 n4:6338879 n4:1916661
n3:druhVysledku
n11:O
n3:duvernostUdaju
n5:S
n3:entitaPredkladatele
n15:predkladatel
n3:idSjednocenehoVysledku
213504
n3:idVysledku
RIV/00216305:26310/11:PU96407
n3:jazykVysledku
n16:eng
n3:klicovaSlova
electrostatic potential map, geometry optimization, RHF methods, DFT methods, infrared spectroscopy
n3:klicoveSlovo
n13:electrostatic%20potential%20map n13:infrared%20spectroscopy n13:DFT%20methods n13:RHF%20methods n13:geometry%20optimization
n3:kontrolniKodProRIV
[9B598ABA3B9E]
n3:obor
n12:CA
n3:pocetDomacichTvurcuVysledku
4
n3:pocetTvurcuVysledku
4
n3:rokUplatneniVysledku
n10:2011
n3:tvurceVysledku
Kulovaná, Eva Hermanová, Soňa Richtera, Lukáš Jančář, Josef
n3:zamer
n9:MSM0021630501
n14:organizacniJednotka
26310