Liquid properties

In this database liquid properties are presented for approximately 150 molecules. For these molecules we also provide force fields for use with the GROMACS software [1]. Topology (.top/.itp) and structure (.pdb) files are available, and results from previous simulations are tabulated, where possible augmented with the corresponding experimental values, for the following properties (but not all properties for all molecules and force fields):


Gas phase properties

Quantum chemistry calculations for over 2000 molecules are reported in this database. The following properties are available, in conjunction with experimental values.

  • Enthalpy of formation ΔHform [Wikipedia]
  • Gibbs energy of formation ΔGform [Wikipedia]
  • Entropy of formation ΔSform
  • Standard Entropy S0 [Wikipedia]
  • Standard Entropy, corrected S0,corr [Wikipedia]
  • Heat capacity at constant volume CV [Wikipedia]
  • Heat capacity at constant pressure CP [Wikipedia]
  • Isentropic exponent κ [Wikipedia]

References

  1. Berk Hess and Carsten Kutzner and David van der Spoel and Erik Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation, J. Chem. Theor. Comp. 4, 435-447 (2008). DOI