Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								-0.101

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				517.442						499.203
E-scaled	kJ/mol	298.15										515.003
ΔHform	kJ/mol	0		-501.32	-492.42	-487.52	-496.92
ΔHform	kJ/mol	298.15		-545.02	-536.22	-529.42	-538.82
ΔGform	kJ/mol	298.15		-326.02	-317.12	-314.22	-323.72
ΔSform	J/mol K	298.15		-734.82	-734.82	-721.82	-721.62
S0	J/mol K	298.15		397.182	397.182	410.192	410.432					405.463
S0-scaled	J/mol K	298.15										400.813
ZPE	kJ/mol	298.15				490.72						472.63
ZPE-scaled	kJ/mol	298.15										489.23
CV	J/mol K	298.15		146.42	146.42	159.22	159.42					162.93
CV-scaled	J/mol K	298.15										157.83
αaniso	ų	298.15													2.764	2.774	2.764

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