> Great, thank you for offering guidance. I used avogadro 1 to calculate the > energy at [Energy = 9,515.9 kJ/mol]. The wiki does not detail exactly what > is meant by this figure. What is the context for the kJ/mol figure?
This depends on what force field you used (likely UFF). It’s a relative energy that, in principal, corresponds to a heat of formation. Force field energies are not terribly reliable. -Geoff ------------------------------------------------------------------------------ Developer Access Program for Intel Xeon Phi Processors Access to Intel Xeon Phi processor-based developer platforms. With one year of Intel Parallel Studio XE. Training and support from Colfax. Order your platform today. http://sdm.link/xeonphi _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
