> I have made the fullerene (C60) in Avogadro and get a total energy of > +4.323.01kJ/mol. with different force field again I get a positive number.
Force fields use an empirical model, so the "total energies" are relative. Certainly fullerenes have a high ring strain energy. That's not to say that C60 isn't stable, but if you're trying to get accurate heats of formation, I'd use a semiempirical method (e.g., PM7, MOPAC) or DFT. Best regards, -Geoff ------------------------------------------------------------------------------ Go from Idea to Many App Stores Faster with Intel(R) XDK Give your users amazing mobile app experiences with Intel(R) XDK. Use one codebase in this all-in-one HTML5 development environment. Design, debug & build mobile apps & 2D/3D high-impact games for multiple OSs. http://pubads.g.doubleclick.net/gampad/clk?id=254741911&iu=/4140 _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
