Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	4.841							3.402
			4.683

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				608.404						587.655
E-scaled	kJ/mol	298.15										606.485
ΔHform	kJ/mol	0		-53.94	-57.64	-56.44	-45.84
ΔHform	kJ/mol	298.15	-81.46	-100.94	-104.54	-101.94	-91.34
ΔGform	kJ/mol	298.15		102.14	98.54	98.44	108.84
ΔSform	J/mol K	298.15		-680.84	-680.84	-671.74	-671.34
S0	J/mol K	298.15		410.544	410.544	419.654	420.084					423.375
S0-scaled	J/mol K	298.15										418.485
ZPE	kJ/mol	298.15				580.34						558.45
ZPE-scaled	kJ/mol	298.15										578.05
CV	J/mol K	298.15		149.54	149.54	160.54	160.54					169.55
CV-scaled	J/mol K	298.15										164.65
αaniso	ų	298.15													4.967	4.987	4.967
αxx	ų	298.15								19.874					19.097	19.117	19.097
αyy	ų	298.15								13.324					14.757	14.757	14.747
αzz	ų	298.15								13.144					13.697	13.687	13.687
μxx	D	298.15								0.054					0.097	0.097	0.097
μyy	D	298.15								-0.014					-0.017	0.017	0.017
μzz	D	298.15								-0.044					-0.067	-0.077	-0.077
θxx	Buckingham	298.15								0.464					0.527	0.767	0.797
θyy	Buckingham	298.15								-1.354					-2.087	-2.187	-2.197
θzz	Buckingham	298.15								0.934					1.567	1.427	1.407

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