Data showing the insensitivity of the computed liquid data to the choice of time step are shown in Table . The liquid and corresponding gas-phase simulations were run at 25 • C or the molecule's boiling point if it was lower. The resulting densities and heats of vaporization were averaged over 2000 data points collected in the production part of the run. The heats of vaporization were computed using eq 8 in Ref. 85. Following their recommended protocol, we employed Langevin dynamics temperature regulation with a collision frequency of 5 ps -1 . The pressure was regulated using a Monte Carlo barostat as implemented in