*************** Acetone in various solvents and vacuum ********************

This dataset is organized as follows

1) MD sampling data for the solvents water, chloroform and acetone, respectively: wat_MD, chl_MD and ace_MD
2) Folders containing all the rest of the data (snapshots extracted from the MD trajectory, PyFraME/LoProp calculations,
   geometry optimization, harmonic IR and Raman calculations, and in the case of water, analysis of convergence with
   respect to number of snapshots, basis set and size of the environment).  Each of these contain their own explanations.
3) PCM comparison runs with GAUSSIAN16.

This dataset is released under the Creative Commons Attributed 4.0 International Licence.