Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	1.441							2.902
			1.443

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				284.014						277.475
E-scaled	kJ/mol	298.15										286.005
ΔHform	kJ/mol	0		-84.44	-92.94	-90.64	-94.84
ΔHform	kJ/mol	298.15	-103.26	-101.34	-109.74	-106.24	-110.44
			-99.27
			-103.28
			-109.0±4.29
ΔGform	kJ/mol	298.15	-40.86	-34.74	-43.24	-41.84	-46.14
ΔSform	J/mol K	298.15	0.06	-223.24	-223.24	-216.04	-215.74
S0	J/mol K	298.15	0.376	357.794	357.794	364.964	365.284					366.495
			368.597
S0-scaled	J/mol K	298.15										363.445
ZPE	kJ/mol	298.15										258.05
ZPE-scaled	kJ/mol	298.15										267.15
CV	J/mol K	298.15	112.8±2.310	105.54	105.54	114.74	114.84					115.45
CV-scaled	J/mol K	298.15										111.85

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