. "metallocene;DFT calculations;EPR spectroscopy"@en . . "305" . . "Chemical Physics" . "Studium EPR hyperjemn\u00E9 struktury vanadoc\u00E9nov\u00FDch komplex\u016F metodou DFT"@cs . "Suitability of various exchange-correlation functionals for calculations of HFC tensors was investigated. It was found that Aiso calculated with B3PW91 functional correlates fairly well with experimental Aiso for broad range of vanadocene compounds. Simple scaling of calculated Aiso was proposed. A good correspondence between experimental HFC tensors and those calculated at DFT optimised geometries was found" . "[D2899A91540D]" . "0301-0104" . . "A density functional study of EPR hyperfine coupling of vanadocene(IV) complexes"@en . "Honz\u00ED\u010Dek, J." . "291;298" . "-" . . "Suitability of various exchange-correlation functionals for calculations of HFC tensors was investigated. It was found that Aiso calculated with B3PW91 functional correlates fairly well with experimental Aiso for broad range of vanadocene compounds. Simple scaling of calculated Aiso was proposed. A good correspondence between experimental HFC tensors and those calculated at DFT optimised geometries was found"@en . "A density functional study of EPR hyperfine coupling of vanadocene(IV) complexes"@en . "3"^^ . . "552886" . "8"^^ . "Studium EPR hyperjemn\u00E9 struktury vanadoc\u00E9nov\u00FDch komplex\u016F metodou DFT"@cs . . "1"^^ . . . . "Nachtigall, Petr" . . "Vinkl\u00E1rek, J." . "RIV/61388963:_____/04:00100888!RIV/2005/MSM/A57005/N" . "A density functional study of EPR hyperfine coupling of vanadocene(IV) complexes" . "A density functional study of EPR hyperfine coupling of vanadocene(IV) complexes" . . . . . . "P(LN00A032), Z(AV0Z4055905)" . "NL - Nizozemsko" . . "RIV/61388963:_____/04:00100888" . "Byla studov\u00E1na vhodnost pou\u017Eit\u00ED r\u016Fzn\u00FDch v\u00FDm\u011Bnn\u00FDch a korela\u010Dn\u00EDch funkcion\u00E1l\u016F hustoty pro v\u00FDpo\u010Dty HFC tensor\u016F. Bylo zji\u0161t\u011Bno, \u017Ee Aiso po\u010D\u00EDtan\u00E9 pomoc\u00ED funkcion\u00E1lu B3PW91 koreluj\u00ED velice dob\u0159e s experiment\u00E1ln\u00EDmi hodnotami Aiso. Bylo navr\u017Eeno jednoduch\u00E9 \u0161k\u00E1lov\u00E1n\u00ED vypo\u010Dten\u00FDch Aiso. Byla nalezena dobr\u00E1 shoda mezi experiment\u00E1ln\u00EDmi HFC tensory a tensory vypo\u010Dten\u00FDmi pro geometrie optimalizovan\u00E9 na DFT \u00FArovni"@cs .