Table 1.

Lattice energy (kilojoules per mole) for the molecular crystals under consideration in this work, computed with DMC compared with values from experimental measures of sublimation enthalpy

Crystal	DMC(lc)*	DMC(sc)†	Experiment‡
Ice Ih	−59.3 $\pm$ 0.5	−59.2 $\pm$ 0.2	−58.8
Ice II	−59.1 $\pm$ 0.6	−59.0 $\pm$ 0.3	−58.8
Ice VIII	−57.3 $\pm$ 0.6	−57.4 $\pm$ 0.1	−57.4
Carbon dioxide	−28.2 $\pm$ 1.3	−28.5 $\pm$ 0.4	−28.4
Ammonia	−37.1 $\pm$ 0.4	−37.5 $\pm$ 0.1	−37.2
Benzene	−52.1 $\pm$ 0.4	−51.2 $\pm$ 0.2	−50.6
Naphthalene	−78.8 $\pm$ 0.8	−78.0 $\pm$ 0.6	−79.2
Anthracene	−105.5 $\pm$ 1.7	−103.9 $\pm$ 1.0	−105.8

^*DMC using a large supercell.

^†DMC using a small supercell; additional values in SI Appendix.

^‡See SI Appendix, Lattice Energy from Experiments for details.