Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	3.291							3.702
			3.603

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										769.724
E-scaled	kJ/mol	298.15										794.494
S0	J/mol K	298.15	0.565									493.704
			561.366
S0-scaled	J/mol K	298.15										487.444
ZPE	kJ/mol	298.15				764.87						733.14
ZPE-scaled	kJ/mol	298.15										758.84
CV	J/mol K	298.15	222.7±4.58									210.54
CV-scaled	J/mol K	298.15										203.84
αaniso	ų	298.15													8.439	8.439	8.429
αxx	ų	298.15								24.157					25.159	25.149	25.139
αyy	ų	298.15								16.927					16.989	16.989	16.989
αzz	ų	298.15								15.607					16.489	16.489	16.489
μxx	D	298.15								-0.087					-0.089	-0.059	-0.069
μyy	D	298.15								0.627					0.629	0.639	0.639
μzz	D	298.15								0.987					0.989	0.989	0.989
θxx	Buckingham	298.15								0.017					0.029	0.499	0.549
θyy	Buckingham	298.15								-0.027					-0.079	-0.069	-0.159
θzz	Buckingham	298.15								0.017					0.059	-0.439	-0.409

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