Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	2.641							2.602
			2.643
			2.644

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				476.505						462.826
E-scaled	kJ/mol	298.15										477.396
ΔHform	kJ/mol	0		-276.25	-284.95	-281.05	-283.75
ΔHform	kJ/mol	298.15	-326.07	-309.25	-317.95	-312.45	-315.15
			-267.98
ΔGform	kJ/mol	298.15	-190.57	-159.85	-168.55	-166.45	-169.15
ΔSform	J/mol K	298.15	0.07	-501.15	-501.15	-489.75	-489.75
S0	J/mol K	298.15	0.467	409.085	409.085	420.515	420.495					417.656
			454.078
S0-scaled	J/mol K	298.15										413.156
ZPE	kJ/mol	298.15				449.95						436.36
ZPE-scaled	kJ/mol	298.15										451.56
CV	J/mol K	298.15	135.3±2.79	144.45	144.45	156.55	156.55					158.36
CV-scaled	J/mol K	298.15										153.26
αaniso	ų	298.15													5.0110	5.0510	5.0110

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