Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	2.531				3.252			2.503
log kHW		298.15					3.132

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				179.494						174.405
E-scaled	kJ/mol	298.15										179.095
ΔHform	kJ/mol	0		-818.14	-812.74	-795.84	-824.44
ΔHform	kJ/mol	298.15	-806.26	-827.04	-821.64	-803.24	-831.84
			-806.57
			-806.0±1.48
ΔGform	kJ/mol	298.15		-757.34	-751.94	-736.54	-765.14
ΔSform	J/mol K	298.15		-233.74	-233.74	-223.94	-223.84
S0	J/mol K	298.15		373.034	373.034	382.884	382.964					382.845
S0-scaled	J/mol K	298.15										379.055
ZPE	kJ/mol	298.15				156.74						151.55
ZPE-scaled	kJ/mol	298.15										156.85
CV	J/mol K	298.15	134.7±2.79	126.34	126.34	134.24	134.24					136.75
CV-scaled	J/mol K	298.15										133.55
αaniso	ų	298.15													1.7410	1.7310	1.7310

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