Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								1.001

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										342.652
E-scaled	kJ/mol	298.15										353.152
S0	J/mol K	298.15	0.443									407.122
S0-scaled	J/mol K	298.15										403.072
ZPE	kJ/mol	298.15										318.52
ZPE-scaled	kJ/mol	298.15										329.62
CV	J/mol K	298.15	126.0±2.54									144.72
CV-scaled	J/mol K	298.15										140.22
αaniso	ų	298.15													3.935	3.945	3.925

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