Physical properties

Selection of molecules and physical properties for parameterization and benchmarking of force fields.

Current resources:

• NIST ThermoML – ThermoML is an XML-based IUPAC standard for storage and exchange of experimental thermophysical and thermochemical property data.

• DIPPR – DIPPR® 801 Database contains recommendation values and estimates of accuracy for 34 constant properties and 15 temperature-dependent properties for compounds of interest to entities involved in manipulating chemicals for new products and manufacturing processes. 

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