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				193.552						189.823
E-scaled	kJ/mol	298.15										195.343
ΔHform	kJ/mol	0		-1104.82	-1082.92	-1070.82	-1096.62
ΔHform	kJ/mol	298.15	-564.04	-1121.12	-1099.22	-1086.02	-1111.82
			-1094.35
ΔGform	kJ/mol	298.15	-464.34	-1013.72	-991.82	-981.12	-1006.82
ΔSform	J/mol K	298.15	0.04	-360.32	-360.32	-351.92	-352.12
S0	J/mol K	298.15	0.394	359.942	359.942	368.272	368.112					359.263
S0-scaled	J/mol K	298.15										356.413
ZPE	kJ/mol	298.15				173.42						170.23
ZPE-scaled	kJ/mol	298.15										176.23
CV	J/mol K	298.15		100.72	100.72	107.22	108.02					109.23
CV-scaled	J/mol K	298.15										106.63
αaniso	ų	298.15													0.736	0.746	0.736
αxx	ų	298.15								6.912					6.936	6.946	6.946
αyy	ų	298.15								6.382					6.326	6.326	6.326
αzz	ų	298.15								6.092					6.216	6.216	6.216
μxx	D	298.15								-0.282					-0.286	-0.286	-0.286
μyy	D	298.15								2.022					2.006	2.006	2.006
μzz	D	298.15								-2.212					-2.196	-2.196	-2.196
θxx	Buckingham	298.15								-4.262					-6.506	-6.436	-6.436
θyy	Buckingham	298.15								0.412					1.166	1.206	1.186
θzz	Buckingham	298.15								3.272					5.346	5.236	5.256

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