Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								0.801

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				62.662						56.303
E-scaled	kJ/mol	298.15										57.773
ΔHform	kJ/mol	0		104.82	103.72	106.32	103.42	101.62	100.72
ΔHform	kJ/mol	298.15	125.54	104.42	103.32	106.72	103.62	102.02	101.12
ΔGform	kJ/mol	298.15		90.32	89.22	91.52	88.52	86.72	85.82
ΔSform	J/mol K	298.15		47.42	47.42	50.92	50.72	51.22	51.22
S0	J/mol K	298.15	231.705	225.582	225.582	229.162	228.912	229.392	229.392			240.843
			231.614
S0-scaled	J/mol K	298.15										239.903
ZPE	kJ/mol	298.15				54.12						46.13
ZPE-scaled	kJ/mol	298.15										47.73
CV	J/mol K	298.15		38.22	38.22	42.42	42.02	42.42	42.42			48.53
CV-scaled	J/mol K	298.15										47.93
αaniso	ų	298.15													0.026	0.026	0.026
αxx	ų	298.15								2.882					3.706	3.706	3.706
αyy	ų	298.15								2.882					3.706	3.706	3.706
αzz	ų	298.15								4.972					3.736	3.736	3.736
μxx	D	298.15								2					6	6	6
μyy	D	298.15								2					6	6	6
μzz	D	298.15								-0.642					-0.666	-0.636	-0.646
θxx	Buckingham	298.15								-1.332					-1.946	-2.066	-2.046
θyy	Buckingham	298.15								-1.332					-1.946	-2.066	-2.046
θzz	Buckingham	298.15								2.662					3.886	4.126	4.086

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