Fig. 4:

Temperature-dependence of density for pure bulk CAGE from our simulations compared with experimental values obtained from Zakrewsky et al.⁴ and Banerjee et al.²⁹ The error in Zakrewsky et al.⁴ is estimated to be 0.001 g mL⁻¹ based upon the authors’ estimation that the standard deviation is smaller than the significant figures reported. The dashed line for the GAFF2 with BCC charges dataset is included to guide the eye.