Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	0.461							0.502
			0.463

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				253.844						251.715
E-scaled	kJ/mol	298.15										259.855
ΔHform	kJ/mol	0		-42.34	-42.54	-43.34	-44.24	-51.94	-52.74
ΔHform	kJ/mol	298.15	-108.86	-62.54	-62.84	-63.04	-63.84	-71.64	-72.44
			-99.57
ΔGform	kJ/mol	298.15	-39.56	6.74	6.54	5.34	4.24	-3.44	-4.24
ΔSform	J/mol K	298.15	0.06	-232.34	-232.34	-228.94	-228.04	-228.74	-228.74
S0	J/mol K	298.15	0.286	285.324	285.324	288.624	289.554	288.844	288.844			292.925
			284.817
S0-scaled	J/mol K	298.15										291.575
ZPE	kJ/mol	298.15				242.14						239.65
ZPE-scaled	kJ/mol	298.15										248.05
CV	J/mol K	298.15	67.3±1.48	58.44	58.44	64.74	65.14	64.94	64.94			65.25
CV-scaled	J/mol K	298.15										62.95
αaniso	ų	298.15													0.679	0.679	0.679

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