Cuando se optimiza la geometría de una molécula el resultado puede ser MMFF94 Energía = - 3,56063. ¿Cómo se puede convertir ese dato a kJ/mol?
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It would help to know what version you’re using. If memory serves MMFF94 returns energies in kcal/mol by default.
But energies from MMFF94 or other forcefields are relative (i.e., more stable / less stable) and shouldn’t be used in a quantitative way like to compare with a heat of formation or something.
Does that help?
I was trying to investigate steric interactions in cyclohexane derivatives: 1,3-diaxial interactions using Avogadro2. The Avogadro2 tutorial shows the following energy results: 30 kJ/mol (cyclohexane), 40 kJ/mol (diequatorial), and 98 kJ/mol (diaxial), while the program calculates them using MMFF94 Energia.
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Yes - before the final 2.0 is released, all the calculations will have units and a choice between kJ/mol or kcal/mol in the settings.
Right now the time is spent in finishing the revised auto-optimize tool, so I appreciate the reminder to add the units. Thanks!