Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								2.601

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
E	kJ/mol	298.15				423.322						408.693
E-scaled	kJ/mol	298.15										421.763
ΔHform	kJ/mol	0		-549.22	-544.82	-535.72	-542.72
ΔHform	kJ/mol	298.15		-586.82	-582.32	-571.92	-578.92
ΔGform	kJ/mol	298.15		-422.02	-417.52	-409.32	-416.42
ΔSform	J/mol K	298.15		-552.82	-552.82	-545.42	-545.22
S0	J/mol K	298.15		337.782	337.782	345.222	345.452					343.983
S0-scaled	J/mol K	298.15										340.753
ZPE	kJ/mol	298.15				404.62						390.03
ZPE-scaled	kJ/mol	298.15										403.73
CV	J/mol K	298.15		108.32	108.32	118.62	118.82					121.03
CV-scaled	J/mol K	298.15										116.53
αaniso	ų	298.15													1.684	1.694	1.684
αxx	ų	298.15								9.802					10.314	10.314	10.304
αyy	ų	298.15								11.222					11.734	11.744	11.734
αzz	ų	298.15								10.942					11.834	11.844	11.834
μxx	D	298.15								1.812					1.814	1.804	1.804
μyy	D	298.15								-2.062					-2.054	-2.054	-2.044
μzz	D	298.15								2					4	4	4
θxx	Buckingham	298.15								-0.832					-1.274	-1.304	-1.304
θyy	Buckingham	298.15								-2.622					-4.374	-4.324	-4.314
θzz	Buckingham	298.15								3.752					5.644	5.624	5.614

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2. 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
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4. 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