Molecule-specific physicochemical properties of gaseous species are calculated using quantum chemical methods.
These include thermodynamic properties such as standard enthalpy of formation, entropy and heat capacity. They are provided for potential users in a thermodynamic database, with free access for scientific purposes. These data are needed when designing technically relevant processes or installations, such as gas turbines.
In addition, spectroscopic properties such as ultraviolet, visible, infrared (UV-, VI- IR-) and Raman spectra, dipole moments and polarisabilities of gaseous species are predicted. These calculated molecule-specific characteristics are used to identity materials, which means that new measurement and identification procedures can be developed.