Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								-1.001

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										625.542
E-scaled	kJ/mol	298.15										645.282
S0	J/mol K	298.15	0.603									521.152
S0-scaled	J/mol K	298.15										514.892
ZPE	kJ/mol	298.15										586.92
ZPE-scaled	kJ/mol	298.15										607.42
CV	J/mol K	298.15	202.4±4.14									209.72
CV-scaled	J/mol K	298.15										204.02
αaniso	ų	298.15													6.105	6.125	6.105
αxx	ų	298.15								21.976					20.525	20.535	20.515
αyy	ų	298.15								14.886					14.575	14.565	14.565
αzz	ų	298.15								13.706					14.305	14.305	14.305
μxx	D	298.15								0.106					0.075	0.085	0.065
μyy	D	298.15								0.356					0.245	0.245	0.255
μzz	D	298.15								6					5	5	5
θxx	Buckingham	298.15								6.666					10.415	10.885	10.925
θyy	Buckingham	298.15								-0.906					-3.815	-3.945	-4.005
θzz	Buckingham	298.15								-2.696					-6.595	-6.935	-6.925

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