Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								-0.101

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										333.652
E-scaled	kJ/mol	298.15										344.102
S0	J/mol K	298.15	0.413									370.142
S0-scaled	J/mol K	298.15										366.952
ZPE	kJ/mol	298.15				322.24						312.02
ZPE-scaled	kJ/mol	298.15										322.92
CV	J/mol K	298.15	117.6±2.45									119.52
CV-scaled	J/mol K	298.15										116.42
αaniso	ų	298.15													1.616	1.636	1.626
αxx	ų	298.15								10.814					10.616	10.636	10.616
αyy	ų	298.15								9.334					9.236	9.226	9.226
αzz	ų	298.15								8.064					8.936	8.936	8.936
μxx	D	298.15								-1.284					-1.256	-1.256	-1.256
μyy	D	298.15								-0.844					-0.826	-0.846	-0.836
μzz	D	298.15								1.764					1.736	1.736	1.726
θxx	Buckingham	298.15								3.954					5.896	5.956	5.966
θyy	Buckingham	298.15								-2.324					-5.906	-5.866	-5.876
θzz	Buckingham	298.15								4					0.016	-0.096	-0.086

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