openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
MIT License
3 stars 0 forks source link

[Mixture] Add New Hvap Training Data #62

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR sources extra enthalpy of vaporisation data from the literature (making use of [1]) for a collection of ethers, ketones and alkanes. This data is expected to form part of the expanded mixture study training set.

References

[1] Majer, V., Enthalpies of Vaporization of Organic Compounds (IUPAC Chemical Data)

Status