Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								-0.401

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				154.752						148.383
E-scaled	kJ/mol	298.15										153.023
ΔHform	kJ/mol	0		-120.82	-113.32	-114.42	-123.42	-118.32	-119.22
ΔHform	kJ/mol	298.15	-131.04	-134.12	-126.52	-127.42	-136.12	-131.12	-132.12
			-131.05
ΔGform	kJ/mol	298.15	-73.44	-72.92	-65.42	-66.82	-76.32	-70.82	-71.82
ΔSform	J/mol K	298.15	0.04	-205.12	-205.12	-203.22	-200.42	-202.22	-202.22
S0	J/mol K	298.15	0.284	267.112	267.112	269.092	271.872	270.012	270.012			270.593
S0-scaled	J/mol K	298.15										269.613
ZPE	kJ/mol	298.15				143.62						137.03
ZPE-scaled	kJ/mol	298.15										141.83
CV	J/mol K	298.15		49.32	49.32	52.32	52.92	52.72	52.72			54.23
CV-scaled	J/mol K	298.15										53.13
αaniso	ų	298.15													0.396	0.396	0.396
αxx	ų	298.15								5.162					4.056	4.056	4.056
αyy	ų	298.15								3.782					3.676	3.676	3.676
αzz	ų	298.15								3.602					3.696	3.696	3.696
μxx	D	298.15								0.752					0.756	0.756	0.746
μyy	D	298.15								-0.492					-0.496	-0.496	-0.496
μzz	D	298.15								1.362					1.366	1.356	1.366
θxx	Buckingham	298.15								2.652					4.016	4.116	4.066
θyy	Buckingham	298.15								-2.092					-2.956	-3.006	-2.976
θzz	Buckingham	298.15								-0.052					-1.066	-1.116	-1.086

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