The table below provides solvation free energies and molecular information including InCHI codes, CAS numbers, and molecular names, as available.
Calculations were performed using JDFTx . The geometries of these molecules were taken from the CCBDB, and optimized in Gaussian 2003 using the B3LYP functional, and fixed for the solvation calculations. Pseudopotentials designed for high-throughput calculations were chosen, with a plane wave cutoff of 20 Hartree . A linear solvation model was selected , and Coulomb truncation  was used, combined with a cell size slightly larger than 10 Bohr away from the atom nearest to the edge of the box. These calculations were performed using the PBE functional.
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- Disclaimer:Certain commercial products are identified here to specify the experimental procedure adequately.Such identification is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that the materials or equipment identified are necessarily the best available for the purpose.