Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								2.101

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				376.122						361.413
E-scaled	kJ/mol	298.15										373.063
ΔHform	kJ/mol	0		26.82	25.22	24.42	30.82	15.02
ΔHform	kJ/mol	298.15	9.54	-3.22	-4.82	-4.82	1.72	-14.12
ΔGform	kJ/mol	298.15		108.02	106.42	105.02	111.42	95.62
ΔSform	J/mol K	298.15		-372.92	-372.92	-368.02	-367.92	-368.02
S0	J/mol K	298.15	316.854	309.202	309.202	314.092	314.192	314.072				331.003
S0-scaled	J/mol K	298.15										328.583
ZPE	kJ/mol	298.15				360.22						344.13
ZPE-scaled	kJ/mol	298.15										356.23
CV	J/mol K	298.15	97.3±2.05	84.92	84.92	92.32	92.42	92.32				97.23
CV-scaled	J/mol K	298.15										93.93
αaniso	ų	298.15													1.516	1.526	1.516
αxx	ų	298.15								8.892					8.896	8.896	8.886
αyy	ų	298.15								9.742					10.036	10.036	10.036
αzz	ų	298.15								8.982					9.006	9.006	9.006
μxx	D	298.15								2					6	6	6
μyy	D	298.15								2					6	6	6
μzz	D	298.15								-0.132					-0.186	-0.196	-0.196
θxx	Buckingham	298.15								0.762					0.636	0.616	0.636
θyy	Buckingham	298.15								-0.372					-0.846	-0.846	-0.836
θzz	Buckingham	298.15								0.382					0.226	0.236	0.206

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