Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								2.001

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				496.822						480.663
E-scaled	kJ/mol	298.15										495.793
ΔHform	kJ/mol	0		-367.52	-364.32	-358.92	-360.92
ΔHform	kJ/mol	298.15	-389.24	-405.32	-402.02	-395.02	-397.12
ΔGform	kJ/mol	298.15	-214.84	-221.22	-218.02	-213.62	-215.52
ΔSform	J/mol K	298.15	0.04	-617.32	-617.32	-608.62	-609.02
S0	J/mol K	298.15	0.444	412.082	412.082	420.862	420.382					423.093
S0-scaled	J/mol K	298.15										418.383
ZPE	kJ/mol	298.15				468.62						452.53
ZPE-scaled	kJ/mol	298.15										468.33
CV	J/mol K	298.15	156.7±3.15	150.82	150.82	162.52	162.52					164.23
CV-scaled	J/mol K	298.15										159.63
αaniso	ų	298.15													2.356	2.366	2.346
αxx	ų	298.15								17.842					16.126	16.126	16.106
αyy	ų	298.15								13.712					13.836	13.836	13.826
αzz	ų	298.15								11.732					13.746	13.736	13.736
μxx	D	298.15								-0.322					-0.306	-0.326	-0.326
μyy	D	298.15								-1.822					-1.736	-1.736	-1.736
μzz	D	298.15								2					6	6	6
θxx	Buckingham	298.15								4.982					5.756	5.626	5.656
θyy	Buckingham	298.15								-4.132					-5.696	-5.496	-5.536
θzz	Buckingham	298.15								-0.782					-0.066	-0.126	-0.136

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