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
