Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	3.081							3.002
			2.933

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										745.814
E-scaled	kJ/mol	298.15										769.794
S0	J/mol K	298.15	0.525									454.694
			521.916
S0-scaled	J/mol K	298.15										448.554
ZPE	kJ/mol	298.15				727.67						712.04
ZPE-scaled	kJ/mol	298.15										736.94
CV	J/mol K	298.15	215.6±4.38									206.54
CV-scaled	J/mol K	298.15										200.24
αaniso	ų	298.15													5.809	5.809	5.799
αxx	ų	298.15								20.957					22.319	22.319	22.299
αyy	ų	298.15								16.877					17.469	17.479	17.469
αzz	ų	298.15								15.517					15.899	15.889	15.889
μxx	D	298.15								-1.317					-1.289	-1.289	-1.289
μyy	D	298.15								0.617					0.599	0.609	0.599
μzz	D	298.15								-0.557					-0.549	-0.509	-0.519
θxx	Buckingham	298.15								0.667					0.919	1.119	1.099
θyy	Buckingham	298.15								0.227					0.399	0.489	0.429
θzz	Buckingham	298.15								-0.177					-1.309	-1.589	-1.529

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