Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								2.801

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				173.332						168.783
E-scaled	kJ/mol	298.15										173.473
ΔHform	kJ/mol	0		-1431.72	-1406.32	-1391.82	-1421.22	-1411.72
ΔHform	kJ/mol	298.15	-1368.04	-1447.62	-1422.22	-1406.72	-1435.82	-1426.42
			-1294.05
ΔGform	kJ/mol	298.15	-1255.04	-1332.92	-1307.52	-1293.92	-1323.72	-1314.32
ΔSform	J/mol K	298.15	0.04	-384.92	-384.92	-378.12	-375.92	-376.02
S0	J/mol K	298.15	0.384	371.352	371.352	378.122	380.322	380.292				373.583
S0-scaled	J/mol K	298.15										370.403
ZPE	kJ/mol	298.15				152.52						147.93
ZPE-scaled	kJ/mol	298.15										153.13
CV	J/mol K	298.15		108.52	108.52	116.22	117.02	117.02				118.83
CV-scaled	J/mol K	298.15										115.83
αaniso	ų	298.15													0.656	0.656	0.656
αxx	ų	298.15								6.252					6.256	6.256	6.256
αyy	ų	298.15								7.032					6.946	6.956	6.946
αzz	ų	298.15								6.342					6.356	6.366	6.356
μxx	D	298.15								2					6	6	6
μyy	D	298.15								2					6	6	6
μzz	D	298.15								1.972					1.916	1.916	1.906
θxx	Buckingham	298.15								1.132					1.646	1.506	1.526
θyy	Buckingham	298.15								-4.002					-6.206	-5.996	-6.026
θzz	Buckingham	298.15								2.872					4.556	4.496	4.506

1. T. Cheng and Y. Zhao and X. Li and F. Lin and Y. Xu and X. Zhang and Y. Li and R. Wang and L. Lai Computation of octanol- water partition coefficients by guiding an additive model with knowledge., J. Chem. Inf. Model. 47, 2140-2148 (2007).
2. Mohammad M. Ghahremanpour and Paul J. van Maaren and David van der Spoel The Alexandria Library: A Quantum-Chemical Database of Molecular Properties for Force Field Development, Sci. Data 5, 180062 (2018). DOI
3. David van der Spoel and Mohammad M. Ghahremanpour and Justin Lemkul Small Molecule Thermochemistry: A Tool For Empirical Force Field Development, J. Phys. Chem. A 122, 8982–8988 (2018). DOI
4. R. L. Rowley and W. V. Wilding and J. L. Oscarson and Y. Yang and N. F. Giles Data Compilation of Pure Chemical Properties (Design Institute for Physical Properties, American Institute for Chemical Engineering, New York (2012).
5. C. L. Yaws Yaws' Handbook of Thermodynamic Properties for Hydrocarbons and Chemicals, Knovel (2009).
6. Mohammad Mehdi Ghahremanpour and Paul J. van Maaren and Carl Caleman and Geoffrey R. Hutchison and David van der Spoel Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields, J. Chem. Theory Comput. 14, 5553-5566 (2018). DOI