Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	1.751							1.802
			2.033

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										516.174
E-scaled	kJ/mol	298.15										532.784
S0	J/mol K	298.15	0.435									390.294
			448.396
S0-scaled	J/mol K	298.15										386.324
ZPE	kJ/mol	298.15				506.97						491.44
ZPE-scaled	kJ/mol	298.15										508.64
CV	J/mol K	298.15	144.8±2.98									142.54
CV-scaled	J/mol K	298.15										138.24
αaniso	ų	298.15													3.329	3.329	3.319
αxx	ų	298.15								14.397					14.839	14.839	14.829
αyy	ų	298.15								11.747					12.209	12.209	12.209
αzz	ų	298.15								10.767					11.129	11.129	11.129
μxx	D	298.15								-0.187					-0.189	-0.189	-0.179
μyy	D	298.15								-1.077					-1.059	-1.049	-1.049
μzz	D	298.15								0.827					0.809	0.809	0.809
θxx	Buckingham	298.15								0.347					0.509	0.689	0.719
θyy	Buckingham	298.15								0.077					0.819	0.799	0.769
θzz	Buckingham	298.15								-0.227					-1.319	-1.479	-1.479

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