Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								4.801

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										103.932
E-scaled	kJ/mol	298.15										106.262
ΔHform	kJ/mol	0		41.83			12.13
ΔHform	kJ/mol	298.15		39.53			11.33
ΔGform	kJ/mol	298.15		71.23			39.83
ΔSform	J/mol K	298.15		-106.53			-95.63
S0	J/mol K	298.15		394.703			405.593					423.122
S0-scaled	J/mol K	298.15										419.682
ZPE	kJ/mol	298.15										78.82
ZPE-scaled	kJ/mol	298.15										81.62
CV	J/mol K	298.15	111.2±2.24	119.13			125.93					125.82
CV-scaled	J/mol K	298.15										123.92
αaniso	ų	298.15													2.855	2.865	2.855

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