COSMObase

The compound collection for COSMOtherm

The COSMO database is a high quality collections of pre-calculated compound information needed for COSMO-RS calculations. It includes data on the quantum chemical levels supported by COSMOtherm. Each compound is represented by a set of COSMO (σ-surface information) and energy (gas phase energy) files and additional files containing physical compound data. Just add the databases to your COSMOthermX settings and use the compounds for your research inside the graphical user interface.

Benefits

  • Save the time required for quantum chemistry calculations
  • Get precomputed industrial solvents and basic organics allowing simple and quick large scale screenings with COSMOtherm
  • Get conformations optimized for best quality predictions in COSMOtherm