The COSMO databases are high quality collections of pre-calculated compound information needed for COSMO-RS calculations. They include databases 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 for physical compound data. Just add the databases to your COSMOthermX settings and use the compounds for your research inside the graphical user interface.


COSMObase is the flagship of the COSMO databases. It includes almost all common solvents, ranging from small molecules to large and complex substances, covering substance classes with all kinds of functional groups (e.g. hydrocarbons, alcohols, ethers, carbonyls, acids, esters, amines, amides, nitro compounds, heterocycles, halogenated compounds, and many more). 


Discover the world of ionic liquids.

COSMObaseIL is a collection of typical ionic liquid anions and cations. The current database contains 421 cations and 109 anions that can be independently combined to form a huge set of potential ionic liquids.


As a special purpose database the COSMObaseFF contains over 2000 flavors and fragrances. The COSMObaseFF is the ideal add-on for consumer goods or fragrance companies.

Key features

  • The databases include > 11000 different compounds
  • Different conformations are taken into account whenever needed
  • Data on the gas phase and COSMO level
  • Over 4200 melting points and 3600 boiling points are included in the physical data
  • Compounds can be searched by CAS registry numbers (CAS numbers are available for over 7600 compounds)