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. 2018 Feb 5;115(8):1724–1729. doi: 10.1073/pnas.1715434115

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Copyright © 2018 the Author(s). Published by PNAS.

This open access article is distributed under Creative Commons Attribution-NonCommercial-NoDerivatives License 4.0 (CC BY-NC-ND).

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Fig. 3. — EOS for the ammonia and benzene crystals (with zero-point motion not accounted for). In both cases, the DMC $E_{latt}$ values are calculated using the $2 \times 2 \times 2$ cell, and FSE are corrected for with MPC. The dashed line is the Murnaghan EOS fitting the DMC values, which, for ammonia, yields a minimum $E_{0}$ of $- 37.25 \pm 0.05$ kJ/mol at a volume $V_{0}$ of $32.6 \pm 0.1$ Å³ per molecule and a bulk modulus $B_{0}$ of $8.5 \pm 0.5$ GPa; for benzene, $E_{0}$ is $- 52.37 \pm 0.06$ kJ/mol, $V_{0}$ is $115.7 \pm 0.1$ Å³ per molecule, and $B_{0}$ is $7.7 \pm 0.2$ GPa. The value of $B_{0}^{'}$ in the Murnaghan EOS is set to 4.