Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								3.001

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				478.312						466.433
E-scaled	kJ/mol	298.15										481.713
ΔHform	kJ/mol	0		-11.12	-17.02	-15.82	-9.22
ΔHform	kJ/mol	298.15	-53.64	-53.02	-58.92	-56.62	-50.02
			-54.85
			-54.7±4.76
			-54.9±1.16
ΔGform	kJ/mol	298.15	99.44	100.72	94.82	95.52	102.12
ΔSform	J/mol K	298.15	0.04	-515.52	-515.52	-510.02	-510.22
S0	J/mol K	298.15	0.314	308.732	308.732	314.262	314.102					318.233
S0-scaled	J/mol K	298.15										315.653
ZPE	kJ/mol	298.15				463.52						450.93
ZPE-scaled	kJ/mol	298.15										466.73
CV	J/mol K	298.15	100.3±2.07	88.32	88.32	99.42	99.52					102.43
CV-scaled	J/mol K	298.15										97.73
αaniso	ų	298.15													0.908	0.908	0.908
αxx	ų	298.15								11.972					12.898	12.898	12.898
αyy	ų	298.15								11.682					12.088	12.088	12.088
αzz	ų	298.15								11.222					11.938	11.938	11.928
μxx	D	298.15								2					8	8	8
μyy	D	298.15								2					8	8	8
μzz	D	298.15								0.102					0.058	0.048	0.058
θxx	Buckingham	298.15								0.012					8	-0.018	-0.018
θyy	Buckingham	298.15								-0.232					-0.158	-0.098	-0.108
θzz	Buckingham	298.15								0.242					0.158	0.108	0.118

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