Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	4.011							3.802
			4.253

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				615.204						597.775
E-scaled	kJ/mol	298.15										617.235
ΔHform	kJ/mol	0		-118.74	-121.84	-119.74	-110.34
ΔHform	kJ/mol	298.15	-180.06	-171.44	-174.64	-171.04	-161.64
			-157.37
			-179.98
			371.39
ΔGform	kJ/mol	298.15	34.56	47.24	44.14	45.04	54.44
ΔSform	J/mol K	298.15	0.06	-733.44	-733.44	-724.44	-724.44
S0	J/mol K	298.15	0.376	357.954	357.954	366.954	366.924					358.025
			371.257
S0-scaled	J/mol K	298.15										354.065
ZPE	kJ/mol	298.15				592.84						576.45
ZPE-scaled	kJ/mol	298.15										596.55
CV	J/mol K	298.15	147.3±3.010	130.64	130.64	142.74	142.74					142.95
CV-scaled	J/mol K	298.15										137.35
αaniso	ų	298.15													1.5611	1.5611	1.5611
αxx	ų	298.15								13.284					14.0411	14.0411	14.0411
αyy	ų	298.15								14.634					15.6311	15.6311	15.6211
αzz	ų	298.15								14.344					15.5011	15.5011	15.5011
μxx	D	298.15								4					11	11	11
μyy	D	298.15								4					11	11	11
μzz	D	298.15								-0.034					-0.0511	-0.0511	-0.0511
θxx	Buckingham	298.15								0.274					0.2811	0.2611	0.2411
θyy	Buckingham	298.15								-0.124					-0.5211	-0.5311	-0.5211
θzz	Buckingham	298.15								0.204					0.2511	0.2711	0.2811

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