Thallium chemical shift referencing

Computational NMR spectroscopy of 205Tl

“…Therefore, considering the good overall performance, we select the level of theory xviii (ZSO-COSMO-PBE0/DZP [QZ4P for Tl]// ωB97XD-PCM/6-31+g* [LANL2DZ for Tl]) for the calculation of the chemical shift of205 Tl in larger supramolecular complexes and thallium halides using Equation(3). For the level of theory xviii, the fitting parameters, also reported in Table2are b = 14,100.5 ppm,…”