This page includes a link to our GitHub containing .cosmo files from our COSMO-RS calculations generated from TURBOMOLE utilizing the BP86 DFT functional and the TZVP basis set. These files can be utilized by COSMOtherm to calculate thermodynamic properties of molecules if there is a .ccf file associated with them.
A table containing the name of datasets, a description of the datasets, the date that the dataset was last updated, the number of PFAS molecules contained within the dataset, the GitHub link to retried the dataset, and any relvant citations associated with the dataset are listed below.
CITATIONS:
[1] Antle, J.; LaRock, M.; Falls, Z.; Ng. C.; Atilla-Gokcumen, E.G.; Aga, D; Simpson, S. “Building Chemical Intuition About Physicochemical Properties of C8-Per-/Poly-fluoroalkyl Carboxylic Acids Through Computational Means”; submitted to ACS ES&T Engineering.