Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								4.101

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										537.582
E-scaled	kJ/mol	298.15										554.552
S0	J/mol K	298.15	0.583									435.802
S0-scaled	J/mol K	298.15										430.592
ZPE	kJ/mol	298.15										508.62
ZPE-scaled	kJ/mol	298.15										526.42
CV	J/mol K	298.15										179.32
CV-scaled	J/mol K	298.15										173.42
αaniso	ų	298.15													8.144	8.244	8.174

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