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openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
MIT License
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[Mixture] Extract Binary Properties of Ester / Acid Pairs #48

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR adds a new script which will extract enthalpy of mixing, excess molar volume and binary mass density measurements made for pairs of esters and / or acids.

Status