Hello to everyone,
In the RASPA output file, the interaction energies (like host-guest and guest-guest) are given in units of Kelvin (K).
After I convert these energies to kJ/mol, what does the "per mol" refer to?
Is it per mole of unit cells?
Per mole of supercells?
Per mole of the entire system (adsorbent + adsorbate)?
Or per mole of adsorbate molecules?
Thank you for your help.