Table 2.

Water interactions for acetone and acetaldehyde and condensed phase properties including heats of vaporization, molecular volumes, free energies of aqueous solvation and self-diffusion coefficients for neat acetaldehyde, acetone, and glycerol. Acetone/acetaldehyde-water interaction pairs are shown in Figure S1 of the supplemental materials.

Water Interactions
Dipole Moments						Interactions
	X	Y	Z	Total		EQM	EMM	EQM- EMM	RQMa	RMM	RQM- RMM
Acetone
QM	0.00	2.77	0.00	2.77	Pair1	−5.26	−6.49	−1.23	1.89	1.69	−0.2
MM	0.00	3.57	0.00	3.57	Pair2	−7.09	−7.19	−0.10	1.82	1.71	−0.11
					Pair3	−5.44	−7.02	−1.58	1.90	1.69	−0.21
Acetaldehyde
QM	2.38	1.10	0.00	2.62	Pair1	−4.76	−4.96	−0.20	1.92	1.83	−0.09
MM	3.28	0.64	0.00	3.35	Pair2	−6.62	−6.07	0.55	1.84	1.81	−0.03
					Pair3	−4.86	−5.50	−0.64	1.94	1.81	−0.13
					Pair4	−2.20	−2.50	−0.30	2.36	2.18	−0.18
					Pair5	−2.12	−2.48	−0.36	2.37	2.18	−0.19

Condensed Phase Properties
	ΔHvap	% error	Vm	%error	ΔGsol (LRC)	Absolute error	Dsim (cm2/s)	% error
Acetone
Expt	7.41		123.00		−3.85		4.77E-5
Calc	7.37	−0.54	124.47	1.20	−5.02 (−0.31)	−1.17	4.84E-5	1.5
Acetaldehyde
Expt	6.08		92.85		−3.50
Calc	6.21	2.14	94.84	2.14	−3.23 (−0.20)	0.27
Glycerol
Exp	21.90		121.40
Calc	18.80 (22.34)b	−14.16 2.01	127.17	4.75

^a0.2 has been subtracted from the R_QM values.

^bValue in parantheses calculated using the monomer energy based on glycerol conformations obtained from the pure solvent simulation; see text for details. Energies in kcal/mol and molecular volumes in ų.