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 ΔH_form [Wikipedia]
• Gibbs energy of formation ΔG_form [Wikipedia]
• Entropy of formation ΔS_form
• Standard Entropy S⁰ [Wikipedia]
• Standard Entropy, corrected S^0,corr [Wikipedia]
• Standard Entropy-scaled frequencies S⁰-scaled [Wikipedia]
• Standard Entropy, corrected-scaled frequencies S^0,corr-scaled [Wikipedia]
• Zero point energy ZPE [Wikipedia]
• Zero point energy-scaled frequencies ZPE-scaled [Wikipedia]
• Heat capacity at constant volume C_V [Wikipedia]
• Heat capacity at constant volume-scaled frequencies C_V-scaled [Wikipedia]
• Heat capacity at constant pressure C_P [Wikipedia]
• Anisotropic polarizability α_aniso [Wikipedia]
• Isentropic exponent κ [Wikipedia]
• Polarizability in X direction α_xx [Wikipedia]
• Polarizability in Y direction α_yy [Wikipedia]
• Polarizability in Z direction α_zz [Wikipedia]
• Molecular dipole in X direction μ_xx [Wikipedia]
• Molecular dipole in Y direction μ_yy [Wikipedia]
• Molecular dipole in Z direction μ_zz [Wikipedia]
• Molecular quadrupole in X direction θ_xx [Wikipedia]
• Molecular quadrupole in Y direction θ_yy [Wikipedia]
• Molecular quadrupole in Z direction θ_zz [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 α_P [Wikipedia]
• Isothermal compressibility κ_T [Wikipedia]
• Viscosity η [Wikipedia]
• Enthalpy of vaporization ΔH_vap [Wikipedia]
• Standard Entropy S⁰ [Wikipedia]
• Standard Entropy-scaled frequencies S⁰-scaled [Wikipedia]
• Heat capacity at constant volume C_V [Wikipedia]
• Heat capacity at constant volume-scaled frequencies C_V-scaled [Wikipedia]
• Heat capacity at constant pressure C_P [Wikipedia]
• Speed of sound c_fluid [Wikipedia]
• Octanol-Water partition coefficient log k_{OW [Wikipedia]}
• Hexadecane-Water partition coefficient log k_{HW [Wikipedia]}

Solid properties

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

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