First, we performed several independent molecular dynamics (MD) simulations in the gas phase using MP2 but with a smaller, cheaper basis set (6-31G). The simulations were carried out at temperatures of 300, 600 and 1200 K for 30 ps per trajectory using a Langevin thermostat with a collision frequency of 5 ps -1 . The computational cost was approximately 1000 cpu hours for each trajectory. Altogether we collected 3000 independent configurations of 3BPA at 300 K, 1000 configurations at 600 K, and 1000 configurations at 1200 K. The energies and forces were then recomputed at the MP2/6-311G(2d,p) level of theory for each of these 5000 configurations.