Electronic supporting information to Galazzo et al. - Origin of the pH dependency of EPR parameters: The case of a protonatable nitroxide in aqueous solution

(Dataset) Snapshots from AIMD simulations of 2,2,3,4,5,5-hexamethylimidazolidin-1-oxyl in its neutral (HMI) and protonated form (HMIH<sup>+</sup>) in water with corresponding calculated EPR parameters (<i>g</i>-tensor and <sup>14</sup>N hyperfine coupling constant <i>A</i>) using the following solvation methods:
Vertically desolvated (VD) structures containing just HMI.
HMI with an explicit second solvation shell (SSS) taken from AIMD.
HMI with the explicit second solvation shell and an additional EC-RISM background (EC-RISM).
HMI with the explicit second solvation shell and an additional QM/MM backround (QM/MM).
For EC-RISM and QM/MM the point charges necessary to reproduce the EPR calculation are included.
Optimized structures and corresponding energies for diastereomers of HMIH<sup>+</sup> that validate the simulated diastereomer as the main diastereomer of HMIH<sup>+</sup> are included.
The dataset contains example inputs to reproduce all energy and EPR calculations.