Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	0.641							1.502
			0.643

Gas properties

Property	Unit	T (K)	Experiment	G2	G3	G4	CBS-QB3	W1BD	W1U	B3LYP/aug-cc-pVTZ	BS	CGenFF	GAFF-BCC-2018	GAFF-ESP-2018	AXpp	AXpg	AXps
ZPE	kJ/mol	298.15				66.74
αaniso	ų	298.15													5	5	5
αxx	ų	298.15								2.884					2.705	2.705	2.705
αyy	ų	298.15								2.884					2.705	2.705	2.705
αzz	ų	298.15								2.674					2.705	2.705	2.705
μxx	D	298.15								4					5	5	5
μyy	D	298.15								4					5	5	5
μzz	D	298.15								1.644					1.695	1.685	1.685
θxx	Buckingham	298.15								-1.234					-1.585	-1.575	-1.575
θyy	Buckingham	298.15								-1.234					-1.585	-1.575	-1.575
θzz	Buckingham	298.15								2.454					3.155	3.145	3.145

1. C. L. Yaws Yaws' Handbook of Properties for Environmental and Green Engineering, William Andrew Inc.: Beaumont, Texas (2008).
2. T. Cheng and Y. Zhao and X. Li and F. Lin and Y. Xu and X. Zhang and Y. Li and R. Wang and L. Lai Computation of octanol- water partition coefficients by guiding an additive model with knowledge., J. Chem. Inf. Model. 47, 2140-2148 (2007).
3. C. L. Yaws Yaws' Handbook of Properties for Aqueous Systems, William Andrew Inc.: Beaumont, Texas (2012).
4. Mohammad M. Ghahremanpour and Paul J. van Maaren and David van der Spoel The Alexandria Library: A Quantum-Chemical Database of Molecular Properties for Force Field Development, Sci. Data 5, 180062 (2018). DOI
5. Mohammad Mehdi Ghahremanpour and Paul J. van Maaren and Carl Caleman and Geoffrey R. Hutchison and David van der Spoel Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields, J. Chem. Theory Comput. 14, 5553-5566 (2018). DOI