. Author manuscript; available in PMC: 2018 May 2.

Published in final edited form as: J Chem Theory Comput. 2017 Sep 1;13(9):4492–4503. doi: 10.1021/acs.jctc.7b00521

Table 8.

Density (ρ) and heat of vaporization (ΔH_vap) of liquid methanol calculated from MD simulations (T = 25 °C and p = 1 atm) using different optimized polarizable force fields. The optimized vdW parameters were determined from according to the Eq (1) without δ and with δ offset. For comparison, the results from the AMOEBA force field (amoeba09.prm) are given. The MD results were averaged from 3 simulations of 2.5 ns.

Property	Exp.	MD
		MP2/6-31G(d,p)		DFMP2(fc)/jul-cc-pVDZ		DFMP2(fc)/jul-cc-pVTZ		AMOEBA
		δ = 0	δ ≠ 0	δ = 0	δ ≠ 0	δ = 0	δ ≠ 0	AMOEBA
ρ (g/ml)	0.786	0.401	0.759	0.568	0.763	0.686	0.781	0.774
ΔH_vap (kcal/mol)	8.95	6.54	9.44	7.23	9.43	8.58	8.98	9.17