Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	3.041							2.702
			3.153

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				451.114						436.375
E-scaled	kJ/mol	298.15										450.375
ΔHform	kJ/mol	0		-24.24	-27.34	-26.44	-18.14
ΔHform	kJ/mol	298.15	-60.36	-59.94	-63.04	-60.74	-52.54
			-45.87
			-60.38
			343.89
ΔGform	kJ/mol	298.15	81.66	83.34	80.24	80.04	88.44
ΔSform	J/mol K	298.15	0.06	-480.34	-480.34	-472.24	-472.64
S0	J/mol K	298.15	0.346	338.244	338.244	346.364	345.914					343.075
			341.917
S0-scaled	J/mol K	298.15										339.735
ZPE	kJ/mol	298.15				430.84						416.25
ZPE-scaled	kJ/mol	298.15										430.85
CV	J/mol K	298.15	118.2±2.410	112.34	112.34	121.54	121.44					124.05
CV-scaled	J/mol K	298.15										120.25
αaniso	ų	298.15													0.9511	0.9411	0.9311
αxx	ų	298.15								13.144					12.3111	12.2911	12.2911
αyy	ų	298.15								10.934					11.6511	11.6511	11.6411
αzz	ų	298.15								10.394					11.7811	11.7711	11.7711
μxx	D	298.15								-0.254					-0.3011	-0.3011	-0.3111
μyy	D	298.15								-0.034					-0.0311	-0.0311	-0.0311
μzz	D	298.15								0.144					0.1711	0.1711	0.1711
θxx	Buckingham	298.15								-0.104					-0.1911	-0.2511	-0.2411
θyy	Buckingham	298.15								0.944					1.4911	1.5311	1.5311
θzz	Buckingham	298.15								-1.144					-1.3011	-1.2811	-1.2911

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