Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	2.401							2.402
			2.403
			2.404

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				298.015						287.606
E-scaled	kJ/mol	298.15										296.886
ΔHform	kJ/mol	0		24.05	21.55	22.35	27.75	14.65	14.35
ΔHform	kJ/mol	298.15	-0.57	1.65	-0.95	0.55	6.05	-7.15	-7.55
			-0.18
			9.19
			0.110
			-0.6±0.811
ΔGform	kJ/mol	298.15	70.47	76.95	74.35	74.75	80.15	67.15	66.75
ΔSform	J/mol K	298.15	0.07	-252.45	-252.45	-248.95	-248.85	-248.95	-248.95
S0	J/mol K	298.15	0.317	293.335	293.335	296.825	296.885	296.755	296.755			297.426
			307.889
S0-scaled	J/mol K	298.15										295.696
ZPE	kJ/mol	298.15				284.25						273.66
ZPE-scaled	kJ/mol	298.15										283.26
CV	J/mol K	298.15	77.2±1.612	68.95	68.95	74.35	74.35	74.25	74.25			76.46
CV-scaled	J/mol K	298.15										74.06
αaniso	ų	298.15													1.3513	1.3513	1.3513
αxx	ų	298.15								9.915					9.0213	9.0213	9.0213
αyy	ų	298.15								7.065					7.7013	7.7013	7.6913
αzz	ų	298.15								6.905					7.6613	7.6613	7.6613
μxx	D	298.15								0.395					0.3613	0.3813	0.3813
μyy	D	298.15								0.115					0.1013	0.1113	0.1013
μzz	D	298.15								0.125					0.1113	0.1213	0.1213
θxx	Buckingham	298.15								0.265					0.2913	0.4813	0.4713
θyy	Buckingham	298.15								0.515					0.7413	0.6913	0.7013
θzz	Buckingham	298.15								-0.255					-1.0313	-1.1713	-1.1713

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