Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								2.001

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				269.992						261.793
E-scaled	kJ/mol	298.15										270.053
ΔHform	kJ/mol	0		245.12	233.82	230.62	241.62	223.92	223.32
ΔHform	kJ/mol	298.15	224.04	228.02	216.72	214.42	225.42	207.62	207.12
ΔGform	kJ/mol	298.15		267.52	256.32	252.62	263.62	246.02	245.42
ΔSform	J/mol K	298.15		-132.62	-132.62	-128.42	-128.22	-128.52	-128.52
S0	J/mol K	298.15		293.862	293.862	298.072	298.252	297.972	297.972			305.563
S0-scaled	J/mol K	298.15										303.423
ZPE	kJ/mol	298.15				257.02						247.33
ZPE-scaled	kJ/mol	298.15										256.03
CV	J/mol K	298.15		72.02	72.02	79.72	80.02	79.72	79.72			88.53
CV-scaled	J/mol K	298.15										85.53
αaniso	ų	298.15													1.605	1.605	1.595

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