"Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state" . "RIV/61389013:_____/12:00374890" . . . "Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state"@en . "The benchmark set is proposed, which comprises 126 principal elements of chemical shielding tensors, and the respective isotropic chemical shielding values, of all 42 13C nuclei in crystalline Tyr\u2013D\u2013Ala\u2013Phe and Tyr\u2013Ala\u2013Phe tripeptides with known, but highly dissimilar structures. These data are obtained by both the NMR measurements and the density functional theory in the pseudopotential plane-wave scheme. Using the CASTEP program, several computational strategies are employed, for which the level of agreement between calculations and experiment is established. This set is mainly intended for the validation of methods capable of predicting the 13C NMR parameters in solid-state systems." . . . "NMR; CST; DFT"@en . "Chemical Physics Letters" . "The benchmark set is proposed, which comprises 126 principal elements of chemical shielding tensors, and the respective isotropic chemical shielding values, of all 42 13C nuclei in crystalline Tyr\u2013D\u2013Ala\u2013Phe and Tyr\u2013Ala\u2013Phe tripeptides with known, but highly dissimilar structures. These data are obtained by both the NMR measurements and the density functional theory in the pseudopotential plane-wave scheme. Using the CASTEP program, several computational strategies are employed, for which the level of agreement between calculations and experiment is established. This set is mainly intended for the validation of methods capable of predicting the 13C NMR parameters in solid-state systems."@en . "Pawlak, T." . "[71D11A916F3F]" . . "Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state" . . "124700" . . "000300614300007" . "P(2B08021), Z(AV0Z40500505)" . "Czernek, Ji\u0159\u00ED" . "-" . . "527" . "1"^^ . "3"^^ . . . "RIV/61389013:_____/12:00374890!RIV12-AV0-61389013" . . "0009-2614" . . . . "10.1016/j.cplett.2012.01.013" . "Potrzebowski, M. J." . . "5"^^ . . . . "NL - Nizozemsko" . "Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state"@en .