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| Description
| - Znovu jsme vyšetřovali CuNO2 and Cu+NO2 na ab initio a též na čisté a hybridní DFT úrovni aproximací užívaje velké ANO bázové funkce. Tyto systémy byly plně optomalizovány užívaje CCSD(T), QCISD(T), BPW91, PBE, PBE0, and B3LYP metody. Několik stacionárních bodů (minima a transitní struktury) bylo nalezeno na příslušných površích potenciální energie (PES). C2v bidentate n2-O,O isomer je vypočten jako nejstabilnější species na CuNO2 PES, následován dvěma monodentate isomery - Cs 1-O and C2v n1-N species, které mají vyšší energii o 12 and 14 kcal/mol na CCSD(T)/Basis-II (kde Basis-II je 21s15p10d6f4g/8s7p5d3f2g for Cu; 14s9p4d3f/5s4p3d2f for O and N). Na Cu+NO2 PES, Cs monodentate n1-O trans (0 kcal/mol) a cis (+3 kcal/mol na CCSD(T)/Basis-II) isomery byly nalezeny, následovány C2v monodentate 1-N isomerem (+14 kcal/mol at CCSD/Basis-II). Na rozdíl od čisté DFT, hybridní DFT metody pracují rozumně dobře pro předpověď relativních stabilit (kromě pro n1-N CuNO2) and struktur; ... (cs)
- We have reinvestigated CuNO2 and Cu+NO2 at ab initio as well as at pure and hybrid DFT levels of approximation employing large ANO basis sets. The systems were fully optimized using the CCSD(T), QCISD(T), BPW91, PBE, PBE0, and B3LYP methods. Several stationary points ( minima and transition structures) were found on the related potential energy surfaces (PES). The C-2v bidentate eta(2)-O, O isomer is calculated to be the most stable species on the CuNO2 PES, followed by two monodentate isomers-the C-s eta(1)-O and C-2v eta(1)-N species which are higher in energy by 12 and 14 kcal/mol, respectively, at CCSD(T)/Basis-II (where Basis-II is 21s15p10d6f4g/8s7p5d3f2g for Cu; 14s9p4d3f/5s4p3d2f for O and N). On the Cu+NO2 PES, the C-s monodentate eta(1)-O trans (0 kcal/mol) and cis (+ 3 kcal/mol at CCSD(T)/Basis-II) isomers are found, followed by the C-2v monodentate eta(1)-N isomer (+ 14 kcal/mol at CCSD/Basis-II). ...
- We have reinvestigated CuNO2 and Cu+NO2 at ab initio as well as at pure and hybrid DFT levels of approximation employing large ANO basis sets. The systems were fully optimized using the CCSD(T), QCISD(T), BPW91, PBE, PBE0, and B3LYP methods. Several stationary points ( minima and transition structures) were found on the related potential energy surfaces (PES). The C-2v bidentate eta(2)-O, O isomer is calculated to be the most stable species on the CuNO2 PES, followed by two monodentate isomers-the C-s eta(1)-O and C-2v eta(1)-N species which are higher in energy by 12 and 14 kcal/mol, respectively, at CCSD(T)/Basis-II (where Basis-II is 21s15p10d6f4g/8s7p5d3f2g for Cu; 14s9p4d3f/5s4p3d2f for O and N). On the Cu+NO2 PES, the C-s monodentate eta(1)-O trans (0 kcal/mol) and cis (+ 3 kcal/mol at CCSD(T)/Basis-II) isomers are found, followed by the C-2v monodentate eta(1)-N isomer (+ 14 kcal/mol at CCSD/Basis-II). ... (en)
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| Title
| - CuNO2 and Cu+NO2 revisited: A comparative ab initio and DFT study
- CuNO2 a Cu+NO2 znovu spoctene: Porovnavajici ab initio a DFT studie (cs)
- CuNO2 and Cu+NO2 revisited: A comparative ab initio and DFT study (en)
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| skos:prefLabel
| - CuNO2 and Cu+NO2 revisited: A comparative ab initio and DFT study
- CuNO2 a Cu+NO2 znovu spoctene: Porovnavajici ab initio a DFT studie (cs)
- CuNO2 and Cu+NO2 revisited: A comparative ab initio and DFT study (en)
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| skos:notation
| - RIV/61388955:_____/06:00049219!RIV07-AV0-61388955
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
| - P(1ET400400413), Z(AV0Z40400503)
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/06:00049219
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - DFT study; transition metal atoms; quadratic configuration interaction (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - Journal of Chemical Theory and Computation
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| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...vavai/riv/projekt
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Sklenák, Štěpán
- Hrušák, Jan
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| http://linked.open...n/vavai/riv/zamer
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| issn
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| number of pages
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| is http://linked.open...avai/riv/vysledek
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