The free energy terms occ reports for each symmetry-unique molecule, at T = 298 K and P = 1 atm, in kJ/mol unless noted. More...

#include <result_types.h>

Public Attributes
double	lattice_energy {0.0}

double	rotational_free_energy {0.0}

double	translational_free_energy {0.0}

double	solvation_free_energy {0.0}

double	dH_sublimation {0.0}

double	dS_sublimation {0.0}
	Rotational + translational free energy, as printed; dG_sublimation is dH_sublimation + dS_sublimation.

double	dG_sublimation {0.0}

double	dG_solution {0.0}

double	equilibrium_constant {0.0}
	dimensionless

double	log_S {0.0}

double	solubility_g_per_L {0.0}

double	total_interaction_energy {0.0}

Detailed Description

The free energy terms occ reports for each symmetry-unique molecule, at T = 298 K and P = 1 atm, in kJ/mol unless noted.

Member Data Documentation

double occ::cg::FreeEnergySummary::dG_solution {0.0}

double occ::cg::FreeEnergySummary::dG_sublimation {0.0}

double occ::cg::FreeEnergySummary::dH_sublimation {0.0}

double occ::cg::FreeEnergySummary::dS_sublimation {0.0}

Rotational + translational free energy, as printed; dG_sublimation is dH_sublimation + dS_sublimation.

double occ::cg::FreeEnergySummary::equilibrium_constant {0.0}

dimensionless

double occ::cg::FreeEnergySummary::lattice_energy {0.0}

double occ::cg::FreeEnergySummary::log_S {0.0}

double occ::cg::FreeEnergySummary::rotational_free_energy {0.0}

double occ::cg::FreeEnergySummary::solubility_g_per_L {0.0}

double occ::cg::FreeEnergySummary::solvation_free_energy {0.0}

double occ::cg::FreeEnergySummary::total_interaction_energy {0.0}

double occ::cg::FreeEnergySummary::translational_free_energy {0.0}

The documentation for this struct was generated from the following file: