All geometries and embedded charge positions used in the calculation of vertical ionization energies and vertical electron affinity calculations from charged droplet simulations.

These are configurations extracted from ReaxFF/CGeM simulations of water with excess of either hydroxide or hydronium. The configurations were used to compute the effect of excess charge on the vertical ionization energy and vertical electron affinity of hydroxide and hydronium, respectively. The configurations include both the cluster used in an electronic structure calculation and the embedded charges extracted from the MD simulation which are used to represent the environment.