The files contain Cartesain coordinates (in Angstrom) of the HBDI anion solvated with water molecules used for VDE and VEE calculations.

VDEs (files R*.xyz): final QM/EFP/MD equilibrium structures of the solvated HBDI anion with 1000 water molecules in the PBE0/(aug)-cc-pVDZ//EFP core.

VEEs (file VEE EFP.xyz) are calculated for a QM/EFP system with 253 EFP water molecules fully optimized at the PBE0/(aug)-cc-pVDZ//EFP level of theory (Supplementary Fig. 9).


Format of the files:
"QM part"
 atom        Znuc  X              Y              Z
 C1          6.0   1.3477664993   1.0367627856   3.8721340231
......

"Water fragments"
     X     Y      Z
 ZO1 8.596 3.059 -13.897
 ZH2 9.098 3.131 -13.101
 ZH3 8.979 2.355 -14.396
....



All DFT energies of the HBDI anion and radical calculated at the equilibrium geometry of the anion are in Hartree.