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.

  • Internal energy E [Wikipedia]
  • Internal energy-scaled frequencies E-scaled [Wikipedia]
  • 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]
  • Standard Entropy-scaled frequencies S0-scaled [Wikipedia]
  • Standard Entropy, corrected-scaled frequencies S0,corr-scaled [Wikipedia]
  • Zero point energy ZPE [Wikipedia]
  • Zero point energy-scaled frequencies ZPE-scaled [Wikipedia]
  • Heat capacity at constant volume CV [Wikipedia]
  • Heat capacity at constant volume-scaled frequencies CV-scaled [Wikipedia]
  • Heat capacity at constant pressure CP [Wikipedia]
  • Molecular dipole μ [Wikipedia]
  • Isotropic polarizability α [Wikipedia]
  • Anisotropic polarizability αaniso [Wikipedia]
  • Isentropic exponent κ [Wikipedia]
  • Polarizability in X direction αxx [Wikipedia]
  • Polarizability in Y direction αyy [Wikipedia]
  • Polarizability in Z direction αzz [Wikipedia]
  • Molecular dipole in X direction μxx [Wikipedia]
  • Molecular dipole in Y direction μyy [Wikipedia]
  • Molecular dipole in Z direction μzz [Wikipedia]
  • Molecular quadrupole in X direction θxx [Wikipedia]
  • Molecular quadrupole in Y direction θyy [Wikipedia]
  • Molecular quadrupole in Z direction θzz [Wikipedia]

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):

  • Liquid density ρ [Wikipedia]
  • Surface tension γ [Wikipedia]
  • Static dielectric constant ε0 [Wikipedia]
  • Volumetric expansion coefficient αP [Wikipedia]
  • Isothermal compressibility κT [Wikipedia]
  • Viscosity η [Wikipedia]
  • Enthalpy of vaporization ΔHvap [Wikipedia]
  • Standard Entropy S0 [Wikipedia]
  • Standard Entropy-scaled frequencies S0-scaled [Wikipedia]
  • Heat capacity at constant volume CV [Wikipedia]
  • Heat capacity at constant volume-scaled frequencies CV-scaled [Wikipedia]
  • Heat capacity at constant pressure CP [Wikipedia]
  • Diffusion constant D [Wikipedia]
  • Speed of sound cfluid [Wikipedia]
  • Octanol-Water partition coefficient log kOW [Wikipedia]
  • Hexadecane-Water partition coefficient log kHW [Wikipedia]

Solid properties

In this database solid properties are presented for approximately XXX molecules.


    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. Theory Comput. 4, 435-447 (2008). DOI