Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								2.001

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				149.702						140.953
E-scaled	kJ/mol	298.15										144.463
ΔHform	kJ/mol	0		-803.72	-792.42	-777.32	-805.62
ΔHform	kJ/mol	298.15		-812.22	-800.92	-784.52	-812.82
ΔGform	kJ/mol	298.15		-734.32	-723.02	-709.32	-737.62
ΔSform	J/mol K	298.15		-261.22	-261.22	-252.42	-252.02
S0	J/mol K	298.15		370.232	370.232	379.082	379.432					389.213
S0-scaled	J/mol K	298.15										385.363
ZPE	kJ/mol	298.15				127.72						117.23
ZPE-scaled	kJ/mol	298.15										121.33
CV	J/mol K	298.15		121.12	121.12	127.72	128.12					138.33
CV-scaled	J/mol K	298.15										135.53
αaniso	ų	298.15													1.544	1.554	1.534

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