Senn, Florian Daul, Claude 2010-03-01 ⁵⁹Co NMR shielding tensor <i>σ</i> calculation using perturbation theory within the framework of Ligand Field–Density Functional Theory (LF–DFT) [1] is implemented for transition-metal complexes as an extension of the LF–DFT methodology. We give some first results for absolute and relative shielding tensors, which are in a good agreement with experimental results as well as with other theoretical calculations. application/pdf https://folia.unifr.ch/global/documents/301640 https://folia.unifr.ch/documents/301640/files/dau_ccs.pdf eng info:eu-repo/semantics/altIdentifier/doi/10.1016/j.theochem.2010.02.027 info:eu-repo/semantics/openAccess License undefined Journal of Molecular Structure: THEOCHEM. - 2010, vol. 954, no. 1-3, p. 105-108 Shielding tensor LF–DFT NMR ⁵⁹Co info:eu-repo/classification/udc/54 Calculation of ⁵⁹Co shielding tensor <i>σ</i> using LF–DFT http://purl.org/coar/resource_type/c_6501