Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								0.501

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				326.292						311.443
E-scaled	kJ/mol	298.15										321.353
ΔHform	kJ/mol	0		-113.22	-111.02	-110.82	-116.72
ΔHform	kJ/mol	298.15		-142.72	-140.52	-139.22	-145.12
ΔGform	kJ/mol	298.15		-35.62	-33.42	-34.12	-40.02
ΔSform	J/mol K	298.15		-359.42	-359.42	-352.62	-352.52
S0	J/mol K	298.15		320.902	320.902	327.692	327.852					326.623
S0-scaled	J/mol K	298.15										324.213
ZPE	kJ/mol	298.15				310.42						295.33
ZPE-scaled	kJ/mol	298.15										305.63
CV	J/mol K	298.15		84.02	84.02	92.52	92.62					96.73
CV-scaled	J/mol K	298.15										93.43
αaniso	ų	298.15													1.244	1.254	1.254

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. 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