def get_FEC(molecule_list, temperature, pressure, electronic_energy='Default'):
    """Returns the Gibbs free energy corrections to be added to raw reaction energies.

    Parameters
    ----------
    molecule_list : list of strings
    temperature : numeric
        temperature in K
    pressure : numeric
       pressure in mbar

    Returns
    -------
    G_H, G_OH : Gibbs free energy of proton and hydroxide.
    """
    if not temperature or not pressure:
        return(0)
    else:
        molecule_list = [m for m in molecule_list if m != 'star']
        # print(molecule_list)
        FEC_sum = []
        for molecule in molecule_list:
            if 'gas' in molecule:
                mol = GasMolecule(molecule.replace('gas', ''))
                if pressure == 'Default':
                    p = mol.pressure
                else:
                    p = pressure
                if electronic_energy == 'Default':
                    ee = mol.electronic_energy
                else:
                    ee = electronic_energy
                FEC = mol.get_free_energy(temperature=temperature, pressure=p, electronic_energy = ee)
                FEC_sum.append(FEC)
            if 'star' in molecule:
                FEC = Adsorbate(molecule.replace('star', ''))
                FEC = FEC.get_helmholtz_energy(temperature=temperature)
                FEC_sum.append(FEC)
        FEC_sum = sum(FEC_sum)
    return (FEC_sum)
def get_FEC ( molecule_list , temperature , pressure , electronic_energy = 'Default' ) : if not temperature or not pressure : return ( 0 ) else : molecule_list = [ m for m in molecule_list if m != 'star' ] FEC_sum = [ ] for molecule in molecule_list : if 'gas' in molecule : mol = GasMolecule ( molecule . replace ( 'gas' , '' ) ) if pressure == 'Default' : p = mol . pressure else : p = pressure if electronic_energy == 'Default' : ee = mol . electronic_energy else : ee = electronic_energy FEC = mol . get_free_energy ( temperature = temperature , pressure = p , electronic_energy = ee ) FEC_sum . append ( FEC ) if 'star' in molecule : FEC = Adsorbate ( molecule . replace ( 'star' , '' ) ) FEC = FEC . get_helmholtz_energy ( temperature = temperature ) FEC_sum . append ( FEC ) FEC_sum = sum ( FEC_sum ) return ( FEC_sum )
Returns the Gibbs free energy corrections to be added to raw reaction energies.

    Parameters
    ----------
    molecule_list : list of strings
    temperature : numeric
        temperature in K
    pressure : numeric
       pressure in mbar

    Returns
    -------
    G_H, G_OH : Gibbs free energy of proton and hydroxide.