Research data for "Structural evolution of paramagnetic lanthanide compounds in solution compared to time- and ensemble-average structures from paramagnetic NMR"

The dataset contains the ab initio calculated molecular dynamics trajectories of a prototype MRI contrast agent,  d-[Gd(1,4,7-tris[(6-carboxypyridin-2-yl)methyl]-1,4,7-triazacyclononane)], in D2O, MeOD and d6-DMSO, for 10 ps each. These results show significant structural oscillations in time, and allow us to subsequently calculate the paramagnetic NMR shifts from first-principles (these data are also included). These results match well with experimental observations, and give a never-before-seen insight into paramagnetic NMR and dynamics.