Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								2.101

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				379.242						362.573
E-scaled	kJ/mol	298.15										374.133
ΔHform	kJ/mol	0		-180.32	-183.02	-178.62	-178.52
ΔHform	kJ/mol	298.15		-211.32	-214.02	-208.52	-208.42
ΔGform	kJ/mol	298.15		-91.42	-94.12	-90.42	-90.32
ΔSform	J/mol K	298.15		-402.22	-402.22	-396.12	-396.12
S0	J/mol K	298.15		321.742	321.742	327.812	327.842					334.243
S0-scaled	J/mol K	298.15										331.373
ZPE	kJ/mol	298.15				362.82						344.93
ZPE-scaled	kJ/mol	298.15										357.03
CV	J/mol K	298.15		92.82	92.82	101.52	101.72					110.53
CV-scaled	J/mol K	298.15										106.73
αaniso	ų	298.15													1.704	1.704	1.704
αxx	ų	298.15								11.352					11.774	11.774	11.764
αyy	ų	298.15								11.712					11.714	11.724	11.714
αzz	ų	298.15								8.542					10.054	10.054	10.054
μxx	D	298.15								2.032					2.024	2.034	2.034
μyy	D	298.15								-0.362					-0.354	-0.364	-0.374
μzz	D	298.15								-0.062					-0.064	-0.064	-0.064
θxx	Buckingham	298.15								-3.672					-5.534	-5.454	-5.434
θyy	Buckingham	298.15								3.102					4.814	4.844	4.834
θzz	Buckingham	298.15								0.482					0.724	0.614	0.604

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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