Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	1.471							1.202
			1.473

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				372.934						358.385
E-scaled	kJ/mol	298.15										369.625
ΔHform	kJ/mol	0		-158.84	-148.44	-149.74	-152.94	-149.94
ΔHform	kJ/mol	298.15	-161.56	-192.14	-181.64	-181.44	-184.84	-181.74
			-177.17
			-177.1±3.38
ΔGform	kJ/mol	298.15		-25.74	-15.24	-17.64	-20.74	-18.04
ΔSform	J/mol K	298.15		-558.14	-558.14	-549.74	-550.34	-549.04
S0	J/mol K	298.15	362.256	353.834	353.834	362.304	361.694	362.964				368.465
S0-scaled	J/mol K	298.15										365.025
ZPE	kJ/mol	298.15				351.84						336.45
ZPE-scaled	kJ/mol	298.15										348.15
CV	J/mol K	298.15	118.5±2.49	111.64	111.64	121.24	120.94	121.04				126.55
CV-scaled	J/mol K	298.15										123.25
αaniso	ų	298.15													0.1210	0.1210	0.1210
αxx	ų	298.15								10.354					10.6310	10.6210	10.6210
αyy	ų	298.15								10.754					10.7110	10.7010	10.7010
αzz	ų	298.15								9.024					10.7510	10.7510	10.7410
μxx	D	298.15								3.914					3.7610	3.7610	3.7510
μyy	D	298.15								-0.094					-0.0910	-0.0910	-0.0910
μzz	D	298.15								-0.014					-0.0110	-0.0110	-0.0110
θxx	Buckingham	298.15								-3.144					-6.7310	-6.5110	-6.6410
θyy	Buckingham	298.15								0.654					0.2810	0.1610	0.2610
θzz	Buckingham	298.15								3.814					6.4510	6.3510	6.3710

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