Fig. 1
From: A quantum chemical molecular dynamics repository of solvated ions
Structure of bulk water obtained from a 1249 × 1249 × 1249 pm3 (/65 water molecule) PBC unit cell (ρ = 0.99707 g·cm-3) using DFTB3-D3(BJ)/3ob-3-1 as a function of (a,c) timestep (fs) and (b,d) NHC coupling strength. Note that supplied data in IonSolvR use a consistent timestep of 1 fs and NHC coupling strength of 1000 cm−1. Structure is gauged here via the intermolecular (a,b) O-O and (c,d) O-H radial distribution functions. Experimental O-O RDFs from Skinner et al.76 and O-H RDFs from Soper et al.77,78. Sampling is performed after a 20 ps equilibration period.
