Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								5.201

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										697.272
E-scaled	kJ/mol	298.15										719.512
S0	J/mol K	298.15	0.493									483.642
S0-scaled	J/mol K	298.15										477.362
ZPE	kJ/mol	298.15										663.22
ZPE-scaled	kJ/mol	298.15										686.42
CV	J/mol K	298.15										211.12
CV-scaled	J/mol K	298.15										203.82
αaniso	ų	298.15													9.874	9.954	9.874

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