It appears you've calculated the binding energy. Chris On 20 April 2011 06:27, Varrun Ashok <[email protected]> wrote:
> Dear all, > I wanted to find the free energy (eV) of Oxygen molecule. Now I have 2 > codes' results: > Free energy of O atom relaxed system: > siesta: FreeEng = -425.805486 > Free energy O2 molecule in relaxed system: > siesta: FreeEng = -861.685501 > The difference between [o2]-2[0] Free energy is -8.337 eV > But what is this number? Is it the Gibbs free energy, enthalphy? What is > teh physical meaning of these FRee energies. How do I compare it with known > values such as enthalphy, formation energy available in the internet? > REgards, > Varrun Ashok >
