Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	1.991							2.602
			1.993

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				44.954
ΔHform	kJ/mol	0		-399.14	-373.74	-362.74	-410.24
ΔHform	kJ/mol	298.15	-386.65	-417.84	-392.44	-380.74	-428.14
			-417.96
ΔGform	kJ/mol	298.15	-376.05	-405.94	-380.64	-370.44	-417.94
ΔSform	J/mol K	298.15	0.05	-39.64	-39.74	-34.64	-34.44
S0	J/mol K	298.15	0.335	321.104	321.034	326.134	326.364
			325.307
			324.186
ZPE	kJ/mol	298.15				31.04
CV	J/mol K	298.15	68.7±1.48	65.84	65.64	68.94	69.34
αaniso	ų	298.15													9	9	9
αxx	ų	298.15								7.324					8.799	8.799	8.799
αyy	ų	298.15								11.474					8.799	8.799	8.799
αzz	ų	298.15								8.214					8.799	8.799	8.799
μxx	D	298.15								4					9	9	9
μyy	D	298.15								4					9	9	9
μzz	D	298.15								-0.414					-0.459	-0.479	-0.479
θxx	Buckingham	298.15								-1.554					-0.929	-0.929	-0.959
θyy	Buckingham	298.15								1.974					1.629	1.659	1.689
θzz	Buckingham	298.15								-0.424					-0.709	-0.739	-0.739

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