Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								5.601

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				408.912						394.593
E-scaled	kJ/mol	298.15										406.393
ΔHform	kJ/mol	0		29.12	5.82	8.42	-3.82
ΔHform	kJ/mol	298.15		6.92	-16.42	-11.62	-23.72
ΔGform	kJ/mol	298.15		114.12	90.82	91.72	79.42
ΔSform	J/mol K	298.15		-359.42	-359.42	-346.72	-345.72
S0	J/mol K	298.15		427.132	427.132	439.872	440.832					455.493
S0-scaled	J/mol K	298.15										449.733
ZPE	kJ/mol	298.15				379.92						363.33
ZPE-scaled	kJ/mol	298.15										376.13
CV	J/mol K	298.15		170.02	170.02	184.52	185.22					195.53
CV-scaled	J/mol K	298.15										189.73
αaniso	ų	298.15													9.074	9.094	9.054

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