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				273.172						261.633
E-scaled	kJ/mol	298.15										269.703
ΔHform	kJ/mol	0		49.02	43.32	41.82	42.32	37.82
ΔHform	kJ/mol	298.15		30.72	25.02	24.52	24.92	20.42
ΔGform	kJ/mol	298.15		100.02	94.32	92.32	92.72	88.12
ΔSform	J/mol K	298.15		-232.52	-232.52	-227.42	-227.42	-227.12
S0	J/mol K	298.15		327.062	327.062	332.142	332.092	332.402				337.533
S0-scaled	J/mol K	298.15										334.833
ZPE	kJ/mol	298.15				256.92						244.13
ZPE-scaled	kJ/mol	298.15										252.73
CV	J/mol K	298.15		88.62	88.62	95.72	96.02	95.82				105.03
CV-scaled	J/mol K	298.15										101.73
αaniso	ų	298.15													2.394	2.394	2.384

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