This data set contains structural information and the associated zero-bias conductance of mechanically-controlled break-junction experiments. It contains: Six (multi) xyz files (trajectory_0X.xyz), which contain different trajectories produced by molecular dynamic simulations (using LAMMPS and reactive force fields) of a mechanically-controlled break-junction. These simulations start from a gold wire with attached molecules. One side of the wire is slowly pulled away, until the gold wire is broken apart and a molecular junction is formed. The outermost six layers of the goldwire are frozen in the simulation. The temperature of the simulation was set to 300K. Six files (transmission_0X.dat) with the calculated zero-bias conductance (G/G0). Each entry corresponds to the zero-bias conductance of the corresponding structure from the xyz files. The zero-bias conductance was calculated using non-scc DFTB+, as, e.g., described here. For more information see dx.doi.org/XXXXXXX.

This work is supported by the Cluster of Excellence "Advanced Imaging of Matter" of the Deutsche Forschungsgemeinschaft (DFG) - EXC 2056 - project ID 390715994.