Table 9.

Crystal lattice parameters (Å) and volumes (ų) for acetone (ACO) from crystal simulations using the Drude and CHARMM36 additive (C36) FFs. Simulations were performed at the same temperature at which experimental crystals were measured: hixhif03 at 110K, hixhif05 at 113K, and hixhif02 at 150K. Standard deviations were calculated based on the average of 3 simulations. Percent differences (% Diff) are calculated for Drude – experiment.

CSID	Force field	R factor %	A	% Diff	B	% Diff	C	% Diff	Volumer	% Diff
hixhif03	Drude	5.85	8.61± 0.00	−6.50	8.37± 0.00	7.29	20.78± 0.00	−4.23	1496.24± 0.14	−3.08
	C36	5.85	8.72 ± 0.00	−5.16	8.12 ± 0.00	4.43	21.40 ± 0.00	−1.21	1514.00 ± 0.09	−1.87
	Exp.		9.17		7.76		21.66		1542.28
hixhif05	Drude	4.91	6.60± 0.00	3.18	5.42± 0.00	1.48	10.03± 0.00	−6.98	359.32± 0.04	−2.01
	C36	4.91	6.50 ± 0.00	1.69	5.46 ± 0.00	2.20	10.29 ± 0.00	−4.28	364.69 ± 0.02	−0.51
	Exp.		6.39		5.34		10.73		366.56
hixhif02	Drude	5.28	8.71± 0.00	−1.84	8.40± 0.00	4.76	20.90± 0.00	−5.41	1528.31± 0.07	−2.31
	C36	5.28	8.75 ± 0.01	−1.37	8.24 ± 0.02	2.91	21.50 ± 0.02	−2.47	1548.62 ± 3.05	−0.96
	Exp.		8.87		8.00		22.03		1563.56
Average	Drude			−1.72		4.51		−5.54		−2.47
	C36			−1.61		3.18		−2.65		−1.12