Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	0.831							0.402

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										530.123
E-scaled	kJ/mol	298.15										547.043
S0	J/mol K	298.15	480.194									417.473
S0-scaled	J/mol K	298.15										412.933
ZPE	kJ/mol	298.15				516.55						502.53
ZPE-scaled	kJ/mol	298.15										520.13
CV	J/mol K	298.15	161.9±3.26									159.13
CV-scaled	J/mol K	298.15										154.63
αaniso	ų	298.15													2.467	2.467	2.457
αxx	ų	298.15								14.895					14.877	14.877	14.867
αyy	ų	298.15								12.335					12.477	12.477	12.477
αzz	ų	298.15								12.115					12.367	12.367	12.367
μxx	D	298.15								1.615					1.657	1.637	1.637
μyy	D	298.15								-0.675					-0.697	-0.687	-0.687
μzz	D	298.15								-1.125					-1.157	-1.157	-1.167
θxx	Buckingham	298.15								-3.335					-5.207	-5.147	-5.127
θyy	Buckingham	298.15								0.475					1.247	1.277	1.227
θzz	Buckingham	298.15								2.255					3.957	3.877	3.907

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