Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								0.501

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										423.012
E-scaled	kJ/mol	298.15										436.432
S0	J/mol K	298.15	0.373									370.972
			375.644
S0-scaled	J/mol K	298.15										367.272
ZPE	kJ/mol	298.15				415.15						400.12
ZPE-scaled	kJ/mol	298.15										414.12
CV	J/mol K	298.15	118.3±2.46									134.32
CV-scaled	J/mol K	298.15										130.62
αaniso	ų	298.15													1.117	1.097	1.097
αxx	ų	298.15								13.295					12.357	12.337	12.337
αyy	ų	298.15								10.795					11.277	11.277	11.277
αzz	ų	298.15								9.945					11.297	11.297	11.297
μxx	D	298.15								-4.665					-4.647	-4.637	-4.637
μyy	D	298.15								-0.325					-0.327	-0.327	-0.317
μzz	D	298.15								5					7	7	7
θxx	Buckingham	298.15								-10.035					-14.907	-14.807	-14.827
θyy	Buckingham	298.15								6.135					9.597	9.527	9.557
θzz	Buckingham	298.15								3.595					5.317	5.297	5.277

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