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										409.852
E-scaled	kJ/mol	298.15										422.832
S0	J/mol K	298.15										407.172
S0-scaled	J/mol K	298.15										403.542
ZPE	kJ/mol	298.15				397.53						385.52
ZPE-scaled	kJ/mol	298.15										399.02
CV	J/mol K	298.15	131.2±2.64									132.52
CV-scaled	J/mol K	298.15										128.62
αaniso	ų	298.15													3.285	3.305	3.295

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